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CEJC 2(3) 2004 500ndash523
QSPR modeling aqueous solubility of polychlorinatedbiphenyls by optimization of correlation weights of
local and global graph invariants
Eduardo A Castro1lowast Andrey A Toropov2 Alexandra I Nesterova2Ozad M Nabiev2
1 INIFTA Departamento de QuımicaFacultad de Ciencias Exactas Universidad Nacional de La Plata
Diag 113 y 64 Suc 4 CC 16 La Plata 1900 Argentina2 Algorithm-Engineering InstituteUzbekistan Academy of Sciences
F Khodjaev Street 25 700125 Tashkent Uzbekistan
Received 27 October 2003 accepted 25 May 2004
Abstract Aqueous solubilities of polychlorinated biphenyls have been correlated withtopological molecular descriptors which are functions of local and global invariants of labeledhydrogen filled graphs Morgan extended connectivity and nearest neighboring codes have beenused as local graph invariants The number of chlorine atoms in biphenyls has been employedas a global graph invariant Present results show that taking into account correlation weightsof global invariants gives quite reasonable improvement of statistical characteristics for theprediction of aqueous solubilities of polychlorinated biphenylscdeg Central European Science Journals All rights reserved
Keywords Aqueous solubility polychlorinated biphenyls QSPR modeling graph invariantstopological descriptors
1 Introduction
Since the atmosphere is a significant pathway for the transport of organic pollutants
considerable efforts have been expended for the measurement of physicochemical
properties that govern the movement of chemicals in the environment Polychlorinated
biphenyls (PCBs) a class of persistent organic chemicals have attracted the attention of
scientists in recent decades because they are found at an appreciable concentration in the
lowast E-mail castroquimicaunlpeduar jubertarnetcomarUnauthenticated
Download Date | 82319 947 PM
brought to you by COREView metadata citation and similar papers at coreacuk
provided by Servicio de Difusioacuten de la Creacioacuten Intelectual
EA Castro et al Central European Journal of Chemistry 2(3) 2004 500ndash523 501
polar regions presumably as a result of long-range atmospheric transport [1] Although
the manufacture and use of PCBs have been banned since 1979 [2] these persistent
organic pollutants remain widely distributed in the environment due to their chemical
stability Among the environmental pollutants that may be able to disrupt the endocrine
system of human and animals PCBs have been particularly noteworthy [34]
The ability of PCBs to mimic natural hormones may reflect a close relationship
between the physicochemical properties encoded in the molecular structure of these
compounds and the toxic responses they elicit in biological systems Due to their
remarkable insulating capacity and flame resistant nature PCBs replaced combustible
insulating fluids in capacitors and transformers and reduced the risk of fire in hospitals
schools and factories PCBs entered the environment as components of pesticides
plasticizers and adhesives The nonflammability and chemical stability of PCBs have
contributed to the widespread environmental problems associated with these
organohalogen compounds The lipophilicity of these compounds is responsible for
their accumulation in the food chain and the cause of adverse human health effects
In light of the probable carcinogenic activity of these compounds [56] and their
tendency to be sorbed and bio-accumulated in aquatic environments aqueous solubility
(Sw) of the PCBs has been measured by a variety of investigators [7-11] Recently Puri
et al [12] calculated Sw of PCBs using Mobile Order and Disorder Theory [7-8] for a
representative set of 61 molecules They obtained good agreement between calculated
and experimental solubility values of PCBs at 29815 K (standard deviation = plusmn041 log
units Table 6 in Ref 12) which demonstrates the utility and capability of Comparative
Molecular Field Analysis (CoMFA)-predicted values of fusion enthalpies to calculate the
Sw of any PCB The aim of CoMFA [13-15] is to derive a correlation between the biological
activity of a series of molecules and their 3D shape electrostatic and hydrogen bonding
characteristics
Since there are other alternatives to predict Sw within the frame of the QSPR theory
we have looked for ways to improve these predictions An option is the approach based
upon correlation weights of local graph invariants [16-19] which has proved to be a
suitable tool to calculate thermodynamic properties for a wide variety of molecular species
[20-24]
The aim of the present study was to develop simple and predictive models that
correlate Sw of PCBs with Morgan extended connectivity and nearest neighboring codes
This study shows that this particular set of molecular topological descriptors makes up
a suitable option to predict this physicochemistry property with a greater accuracy than
previous approaches so that these models provide a numerical value that can be used in
cases when experimental data are unavailable
Since the atmosphere is a significant pathway for the transport of organic pollutants
considerable efforts have been expended for the measurement of physicochemical
properties that govern the movement of chemicals in the environment
UnauthenticatedDownload Date | 82319 947 PM
502 EA Castro et al Central European Journal of Chemistry 2(3) 2004 500ndash523
2 Method
The modeling of the Sw of PCBs was based on the optimization of the correlation weights
of graph invariants in the Labeled Hydrogen-Filled Graph (LHFG) and in the Graph
of Atomic Orbitals (GAO) versions Since the methodological principles and specific
formulae have been presented elsewhere [16-24] it is not necessary to introduce them
again
The molecular descriptors are defined as
D(a LI) =Xk
CW (ak) +Xk
CW (LIk) (1)
D(ao LI) =Xk
CW (aok) +Xk
CW (LIk) (2)
where CW is the correlation weight ak is a chemical element that is image of the k-th
vertex in the LHFG aok is the atomic orbital that is the image of the k-th vertex in the
GAO LIk is some numerical local invariant of LHFG or GAO As local invariants (ieLIs)
we have chosen the Morgan extended connectivity of zero (0EC) and first (1EC) order in
the LHFG and also in the GAO nearest neighboring codes (NNC) in the LHFG
The Sw of 61 PCBs have been reported in the literature [7 8] This molecular set has
been chosen by Puri et al [12] to develop three-dimensional quantitative-structure-property
relationship (3D-QSPR) models for prediction of enthalpies of fusion and their application
to estimates of enthalpies of sublimation and Sw and we have selected this set of PCBs
to be able to make a direct comparison of our predictions with previous results
We have chosen two calculation strategies to report results
(a) We have made calculations on the whole molecular set of PCBs (ie 61 molecules)
(b) We have divided the complete molecular set into two partial sets a training set (31
molecules) and a test set (30 molecules) The regression models were determined
according to the training set and true predictions were made for the molecules
belonging to the test set
Since in principle the partition is arbitrary we have tried several choices in order to
determine the dependence of final results on such partitions However we have found
that final results are nearly independent of the chosen partition so that we report results
for a typical choice Tables 8-12 list the composition of each partial sets
3 Results and discussion
As it is usual in these kind of calculations we have tested more than one numerical probe
In order to reach internal consistency we have tried three different probes to test some
possible dependencies on a particular one
In Table 1 we present results of OCWLI based on local graph invariants in the
LHFGs and in the GAO From the results shown in Table 1 one can see that results
are independent of the probes for each variable so that they are internally consistent
Statistical characteristics are nearly the same in the five cases presented here Such aUnauthenticatedDownload Date | 82319 947 PM
EA Castro et al Central European Journal of Chemistry 2(3) 2004 500ndash523 503
situation is most likely due to the great similarity among molecular structures under
consideration In other words descriptors calculated with the CWs often have equal
numerical values Under such circumstances taking into account the global
graph invariants becomes a reasonable concept of modeling for this molecular set The
optimization of correlation weights of the mentioned local invariants together with the
number of chlorine atoms that are present in the LHFG of a PCB (denoted as NCl) and
the number of 3p5 orbitals which are present in the GAO of a PCB (denoted as N3p5)
may be considered one of the possible ways of defining local and global optimization
scheme in the QSPR modeling In other words the QSPR analysis of PCBs descriptors
are calculated as
D(a LI) =
(Xk
CW (ak) +Xk
CW (LIk)
)+ CW (NCl) (3)
D(ao LI) =
(Xk
CW (aok) +Xk
CW (LIk)
)+ CW (N3p5) (4)
Results derived from the calculation with Eqs (3)-(4) are presented in Table 2 One can
see that statistical characteristics of models displayed in Table 2 are better than those
ones given in Table 1 Final results are also nearly independent of the chosen probe as
seen with data analyzed in Table 1
Correlation weights for calculating D(aLI) of Eqs (3)-(4) are presented in Tables 3-7
The results derived from the calculation the Sw of the PCBs with the optimized fitting
linear polynomials are shown in Tables 8-12
LogSw = 2599D(a 0EC)minus 3148 (5)
LogSw = 1870D(a 1EC)minus 1275 (6)
LogSw = 05388D(ao 0EC)minus 7915 (7)
LogSw = 03547D(ao 1EC)minus 7896 (8)
LogSw = 1659D(a NNC)minus 9758 (9)
The analysis of data shows satisfactory agreement among experimental and theoretical
predictions of Sw Particularly notable are the lower absolute average deviations for the
test set save the predictions derived from Eq (11) (033 vs 040) of Ref 12 In fact
although differences are not spectacular (ie 038 vs 035 (twice) 038 vs 033 and 039
vs 037) they are significant Large deviations are scarce and they amount to around
16 (for example molecules 14 and 15 in Tables 8 9 and 12 (training set) molecule 12
in Table 11 (test set)) Once again we found a good predictive capability in the fitting
equations since in one case (molecule 12 Table 11) the deviation is rather large for a
member of the test set In order to judge the suitably of these findings we must take into
account that results for test sets are true predictions and not the outcome of numerical
fittings
The comparison with previous results [12] for this molecular set shows the relative
merits of the present approach In fact the average absolute deviation obtained by PuriUnauthenticatedDownload Date | 82319 947 PM
504 EA Castro et al Central European Journal of Chemistry 2(3) 2004 500ndash523
et al was 032 (see Table 6 in Ref 12) which is smaller than the present results However
since the authors did not divide the total molecular set into a training and a test set the
solubilities calculated from their calculation of fusion enthalpies are not true predictions
as are the results of this work
4 Conclusion
The optimization of correlation weights of local and global graph invariants in the LHFG
andor GAO approaches may be considered a reasonably good tool to predict the Sw of
the PCBs for the molecular set under consideration in the present study The relative
deviations are relatively low and true predictions are satisfactory In fact from a general
viewpoint the average absolute deviations are rather small and in only one case have
we found a relatively large deviation for a member of the test set We conclude that
the present approach based on the optimization of correlation weights of local and global
graph invariants is a suitable way of predicting Sw of PCBs This finding is in line with our
previous findings about these special kinds of molecular descriptors Global descriptors
appear to be better variables than local ones in calculating Sw of this particular set of
PCBs
Acknowledgment
Authors thanks valuable comments made by two anonymous referees which have been
very helpful to improve the final version of this article
References
[1] F Wania and D Mackay ldquoGlobal Fractionation and Cold Condensation of LowVolatility Organochlorine Compounds in Polar Regionsrdquo AMBIO Vol 22 (1993)pp 10ndash18
[2] Agency for Toxic Substances and Disease Registry (ATSDR) 1993 ToxicologicalProfile for Selected PCBs Atlanta US Public Health Service US Department ofHealth and Human Services
[3] JD McKinney and CL Waller ldquoPolychlorinated Biphenyls as Hormonally ActiveStructural Analoguesrdquo Environ Health Perspect Vol 102 (1994) pp 290ndash297
[4] A Brouwer MP Longnecker LS Birnbaum J Cogliano P Kostyniak J MooreS Schantz and G Winneke ldquoCharacterization of Potential Endocrine-Related HealthEffects at Low-Dose Levels of Expopsure to PCBsldquo Environ Health Perspect Vol107 (1999) pp 639ndash649
[5] US Environmental Protection Agency 1994 Integrated Risk Information System(IRIS) on PCBs Cincinnati OH Environmental Criteria and Assesment OfficeOffice of Health and Environmental Assessment Office of Research and Development
[6] US Environmental Protection Agency 1996 PCBs Cancer Dose-ResponseAssessment and Application to Environmental Mixtures Report EPA 600P-96002FUnauthenticated
Download Date | 82319 947 PM
EA Castro et al Central European Journal of Chemistry 2(3) 2004 500ndash523 505
[7] P Ruelle and UW Kesserling ldquoAqueous Solubility Prediction of EnvironmentallyImportant Chemicals from the Mobile Order Thermodynamicrdquo Chemosphere Vol34 (1997) pp 275ndash298
[8] P Ruelle A Cuendet and UW Kesselring ldquoHydrophobic and Solvation Effects onthe Solubility of Hydroxysteroids in Various Solvents Quantitative and QualitativeAssessment by Application of the Mobile Order and Disorder Theoryrdquo PerspectiveDrug Discovery Design Vol 18 (2000) pp 61ndash112 and references herein
[9] WJ Doucette and AW Andren ldquoEstimation of OctanolWater PartitionCoefficients Evaluation of Six Methods for Highly Hydrophobic AromaticHydrocarbonsldquo Chemosphere Vol 17 (1988) pp 345ndash359
[10] R Kuhne R-U Ebert F Kleint G Schmidt and G Schuurmann ldquoGroupContribution Methods to Estimate Water Solubility of Organic ChemicalsrdquoChemosphere Vol30 (1995) pp 2061ndash2077
[11] TT Blair E Gifford WE Acree Jr and C-C Tsai ldquoQuantitativeStructure-Property Relationships for Aqueous Solubilities of Halogenated AromaticCompoundsrdquo Phys Chem Liq Vol 24 (1992) pp 137ndash160
[12] S Puri JS Chickos and WJ Welsh ldquoThree-Dimensional Quantitative Structurendash Property Relationship (3D-QSPR) Models for Prediction of ThermodynamicProperties of Polychlorinated Biphenyls (PCBs) Enthalpies of Fusion and TheirApplication to Estimates of Enthalpies of Sublimation and Aqueous Solubilitiesrdquo JChem Inf Comput Sci Vol 43 (2003) pp 55ndash62
[13] RD Cramer III DE Patterson and JE Bunce ldquoComparative Molecular FieldAnalysis (CoMFA) 1 Effect of Shape on Binding of Steroids to Carriers ProteinsrdquoJ Am Chem Soc Vol 110 (1988) pp 5959ndash5967
[14] G Klebe ldquoStructural Alignment of Moleculesldquo In H Kubinyi(Ed) 3D-QSAR inDrug Design ESCOM Leiden 1993 pp 173ndash199
[15] TI Oprea and CL Waller ldquoTheoretical and Practical Aspects of Three DimensionalQuantitative Structure-Activity Relationshipsldquo In KB Lipkowitz and DBBoyd(Eds) Reviews in Computational Chemistry Vol 11 Wiley New York 1997pp 127ndash182
[16] PJ Peruzzo DJG Marino EA Castro and AA Toropov ldquoCalculation of pKValues of Flavylium Salts from the Optimization of Correlation Weights of LocalGraph Invariantsrdquo J Mol Struct THEOCHEM Vol 572 (2001) pp 53ndash60
[17] DJG Marino PJ Peruzzo EA Castro and AA Toropov ldquoQSAR CarcinogenicStudy of Methylated Polycyclic Aromatic Hydrocarbons Based on TopologicalDescriptors Derived from Distance Matrices and Correlation Weights of LocalGraph Invariantsrdquo Internet Electron J Mol Des Vol 1 (2002) pp 108ndash133httpwwwbiochempresscom
[18] AA Toropov and AP Toropova ldquoOptimization of Correlation Weights of the LocalGraph Invariants Use of the Enthalpies of Formation of Complex Compounds forthe QSPR Modelingrdquo Russ J Coord Chem Vol 24 (1998) pp 81ndash85
[19] AA Toropov and AP Toropova ldquoModeling of Acyclic Compounds Normal BoilingPoints by Correlation Weighting of Nearest Neighboring Codesrdquo J Mol StructTHEOCHEM Vol 581 (2002) pp 11ndash15
[20] AA Toropov OM Nabiev PR Duchowicz EA Castro and F Torrens ldquoQSPRModeling of Hydrocarbon Dipole Moments by Means of Correlation Weighting ofLocal Graph Invariantsrdquo J Theor Comp Chem Vol 2 (2003) pp 139ndash146Unauthenticated
Download Date | 82319 947 PM
506 EA Castro et al Central European Journal of Chemistry 2(3) 2004 500ndash523
[21] DJG Marino PJ Peruzzo EA Castro and AA Toropov ldquoQSPR Modeling ofLipophilicity by Means of Correlation Weights of Local Graph Invariantsrdquo InternetElect J Molec Design Vol 2 (2003) pp 334ndash347
[22] AA Toropov PR Duchowicz and EA Castro ldquoStructure-Toxicity Relationshipsfor Aliphatic Compounds Based on Correlation Weighting of Local Graph InvariantsrdquoInt J Mol Sci Vol 2 (2003) pp 272ndash283
[23] PR Duchowicz EA Castro and AA Toropov ldquoQSPR Modeling of Normal BoilingPoints of Aldehydes Ketones and Esters by Means of Nearest Neighboring CodesCorrelation Weightingrdquo J Arg Chem Soc Vol 90 (2002) pp 91ndash107
[24] PR Duchowicz EA Castro and AA Toropov ldquoImproved QSPR Analysis ofStandard Entropy of Acyclic and Aromatic Compounds Using Optimized CorrelationWeights of Linear Graph Invariantsrdquo Comp Chem Vol 26 (2002) pp 327ndash332
UnauthenticatedDownload Date | 82319 947 PM
EA Castro et al Central European Journal of Chemistry 2(3) 2004 500ndash523 507
Training Set (n = 31) Test Set (n = 30) Complete set (n = 61)Descriptor r s F r s F r s F
Probe 1 D(a0EC) 09143 0609 148 09623 0404 351 09320 0514 390Probe 2 D(a0EC) 09143 0609 148 09623 0404 351 09320 0514 390Probe 3 D(a0EC) 09143 0609 148 09623 0404 351 09320 0514 390Probe 1 D(a1EC) 09143 0609 148 09623 0404 351 09320 0514 390Probe 2 D(a1EC) 09143 0609 148 09623 0404 351 09320 0514 390Probe 3 D(a1EC) 09143 0609 148 09623 0404 351 09320 0514 390Probe 1 D(ao0EC) 09140 0609 148 09620 0404 351 09320 0514 390Probe 2 D(ao0EC) 09140 0609 148 09620 0404 351 09320 0514 390Probe 3 D(ao0EC) 09140 0609 148 09620 0404 351 09320 0514 390Probe 1 D(ao1EC) 09301 0552 186 09328 0477 187 09306 0512 382Probe 2 D(ao1EC) 09301 0552 186 09330 0477 188 09307 0512 382Probe 3 D(ao1EC) 09301 0552 186 09331 0476 189 09308 0512 383Probe 1 D(aNNC) 09143 0609 148 09623 0404 351 09320 0514 390Probe 2 D(aNNC) 09143 0609 148 09623 0404 351 09320 0514 390Probe 3 D(aNNC) 09143 0609 148 09623 0404 351 09320 0514 390
r is the linear correlation coefficients is the standard error of estimatesF is the Fischer ratio
Table 1 Statistical characteristics of PCB solubility models based on local graph invariants
UnauthenticatedDownload Date | 82319 947 PM
508 EA Castro et al Central European Journal of Chemistry 2(3) 2004 500ndash523
Training Set (n = 31) Test Set (n = 30) Complete set (n = 61)Descriptor r s F r s F r s F
Probe 1 D(a0EC) 09372 0525 209 09620 0437 347 09429 0479 473Probe 2 D(a0EC) 09371 0525 209 09626 0437 353 09430 0479 474Probe 3 D(a0EC) 09372 0525 209 09627 0436 354 09431 0479 474Probe 1 D(a1EC) 09372 0524 209 09629 0434 356 09432 0478 476Probe 2 D(a1EC) 09372 0525 209 09619 0434 347 09430 0478 474Probe 3 D(a1EC) 09372 0525 209 09631 0434 358 09432 0478 476Probe 1 D(ao0EC) 09372 0524 209 09627 0434 354 09432 0478 475Probe 2 D(ao0EC) 09372 0524 209 09625 0435 353 09431 0479 474Probe 3 D(ao0EC) 09372 0524 209 09626 0435 354 09431 0478 475Probe 1 D(ao1EC) 09533 0454 289 09141 0524 142 09374 0486 428Probe 2 D(ao1EC) 09534 0454 290 09140 0524 142 09375 0485 428Probe 3 D(ao1EC) 09536 0453 291 09136 0524 141 09375 0485 428Probe 1 D(aNNC) 09372 0524 209 09627 0433 355 09433 0478 476Probe 2 D(aNNC) 09371 0525 209 09621 0432 349 09432 0477 475Probe 3 D(aNNC) 09371 0525 209 09619 0435 347 09430 0479 473
Table 2 Statistical characteristics of PCB solubility models based on local and global graphinvariants
UnauthenticatedDownload Date | 82319 947 PM
EA Castro et al Central European Journal of Chemistry 2(3) 2004 500ndash523 509
Probe 1 Probe 2 Probe 3
Correlation weights of the ak values
H 1140 1037 1140
C 3583 1517 1191
Cl 0898 0889 0934
Correlation weights of the 0EC values
0001 2986 1505 1235
0003 2837 1948 1384
Correlation weights of the NCl values
H000 1173 1287 1221
H001 1070 1199 1113
H002 1002 1128 1045
H003 1080 1150 1099
H004 0963 1046 0988
H005 1210 1200 1198
H006 1128 1113 1105
H007 1287 1195 1230
H008 1244 1150 1188
H009 1002 0950 0965
H010 0777 0769 0750
Table 3 Correlation weights for the calculation of D(a0EC)
UnauthenticatedDownload Date | 82319 947 PM
510 EA Castro et al Central European Journal of Chemistry 2(3) 2004 500ndash523
Probe 1 Probe 2 Probe 3
Correlation weights of the ak values
H 1353 1100 1200
C 1517 1026 0866
Cl 1015 0923 0834
Correlation weights of the 1EC values
0003 1655 1128 1339
0007 1315 1200 1298
0009 1635 0900 1187
Correlation weights of the NCl values
H000 1187 1098 1304
H001 1040 1019 1150
H002 0950 0963 1052
H003 1058 1019 1156
H004 0909 0923 0998
H005 1244 1100 1353
H006 1126 1037 1240
H007 1344 1141 1458
H008 1295 1120 1421
H009 0968 0923 1049
H010 0656 0750 0710
Table 4 Correlation weights for the calculation of D(a1EC)
UnauthenticatedDownload Date | 82319 947 PM
EA Castro et al Central European Journal of Chemistry 2(3) 2004 500ndash523 511
Probe 1 Probe 2 Probe 3
Correlation weights of the aok values
1s1 2022 2048 2457
1s2 0616 0650 0834
2p2 1562 1307 2416
2s2 0649 0720 0569
2p6 0686 0804 0615
3s2 0723 0703 0689
3p5 0620 0745 0554
Correlation weights of the 0EC values
0003 0656 0673 0590
0007 2281 2488 2125
0009 1380 2092 1501
0011 0568 0731 0598
Correlation weights of the N3p5 values
H000 1497 1517 1615
H001 1102 1149 1163
H002 0836 0920 0860
H003 1278 1262 1360
H004 0818 0857 0849
H005 2053 1863 2252
H006 1736 1588 1912
H007 2548 2238 2838
H008 2454 2139 2737
H009 1372 1230 1497
H010 0368 0363 0368
Table 5 Correlation weights for the calculation of D(ao0EC)
UnauthenticatedDownload Date | 82319 947 PM
512 EA Castro et al Central European Journal of Chemistry 2(3) 2004 500ndash523
Probe 1 Probe 2 Probe 3
Correlation weights of the aok values
1s1 3038 2194 3452
1s2 1170 1192 0600
2p2 4861 7942 15895
2s2 0781 1073 1171
2p6 0773 0839 0714
3s2 0711 0703 0692
3p5 0813 0579 0885
Correlation weights of the 1EC values
0021 2790 2828 2757
0033 0604 0651 0769
0045 2372 2893 2561
0051 1596 1945 1755
0057 1893 2188 1944
0063 1302 1467 1381
0069 1360 1410 1275
0075 0946 0909 0912
0081 1069 0951 0930
0093 0804 0530 0617
Correlation weights of the N3p5 values
H000 0459 0318 0424
H001 0812 0723 1001
H002 0785 0750 1032
H003 1469 1696 1976
H004 1349 1561 1836
H005 2940 3660 3834
H006 3006 3823 4008
H007 5072 6495 6688
H008 4633 5961 6215
H009 2246 2880 3039
H010 0068 0018 0028
Table 6 Correlation weights for the calculation of D(ao1EC)
UnauthenticatedDownload Date | 82319 947 PM
EA Castro et al Central European Journal of Chemistry 2(3) 2004 500ndash523 513
Probe 1 Probe 2 Probe 3
Correlation weights of the ak values
H 1440 1230 0975
C 1076 0974 1113
Cl 0953 1128 1100
Correlation weights of the NNC values
0110 1353 0926 0929
0320 1188 1025 0988
0321 1067 1051 1200
0330 1663 0760 1051
Correlation weights of the NCl values
H000 1368 0963 0997
H001 1197 0926 0974
H002 1073 0900 0950
H003 1180 0950 0975
H004 0996 0900 0938
H005 1351 1025 1025
H006 1218 0999 1000
H007 1443 1073 1050
H008 1379 1071 1037
H009 0980 0964 0950
H010 0623 0855 0878
Table 7 Correlation weights for the calculation of D(aNNC)
UnauthenticatedDownload Date | 82319 947 PM
514 EA Castro et al Central European Journal of Chemistry 2(3) 2004 500ndash523
n() Molecule D(a0EC) log Sw Eq (5) Residue
- biphenyl 119473 -431 -429 -0023 4-monochlorobiphenyl 119128 -520 -519 -0018 24rsquo-dichlorobiphenyl 118818 -528 -599 07111 33rsquo-dichlorobiphenyl 118818 -580 -599 01912 34-dichlorobiphenyl 118818 -639 -599 -04015 44rsquo-dichlorobiphenyl 118818 -656 -599 -05718 22rsquo5-trichlorobiphenyl 118654 -602 -642 04031 24rsquo5-trichlorobiphenyl 118654 -625 -642 01737 344rsquo-trichlorobiphenyl 118654 -706 -642 -06444 22rsquo35rsquo-tetrachlorobiphenyl 118295 -647 -735 08852 22rsquo55rsquo-tetrachlorobiphenyl 118295 -700 -735 03566 23rsquo44rsquo-tetrachlorobiphenyl 118295 -668 -735 06775 244rsquo6-tetrachlorobiphenyl 118295 -694 -735 04177 33rsquo44rsquo-tetrachlorobiphenyl 118295 -853 -735 -11880 33rsquo55rsquo-tetrachlorobiphenyl 118295 -854 -735 -11983 22rsquo33rsquo5-pentachlorobiphenyl 118300 -696 -734 03886 22rsquo345-pentachlorobiphenyl 118300 -721 -734 01387 22rsquo345rsquo-pentachlorobiphenyl 118300 -791 -734 -05788 22rsquo346-pentachlorobiphenyl 118300 -743 -734 -009101 22rsquo455rsquo-pentachlorobiphenyl 118300 -733 -734 001104 22rsquo466rsquo-pentachlorobiphenyl 118300 -732 -734 002118 23rsquo44rsquo5-pentachlorobiphenyl 118300 -739 -734 -005128 22rsquo33rsquo44rsquo-hexachlorobiphenyl 117976 -901 -818 -083129 22rsquo33rsquo45-hexachlorobiphenyl 117976 -807 -818 011138 22rsquo344rsquo5rsquo-hexachlorobiphenyl 117976 -832 -818 -014151 22rsquo355rsquo6-hexachlorobiphenyl 117976 -742 -818 076183 22rsquo344rsquo5rsquo6-heptachlorobiphenyl 117893 -792 -840 048187 22rsquo34rsquo55rsquo6-heptachlorobiphenyl 117893 -894 -840 -054202 22rsquo33rsquo55rsquo66rsquo-octachlorobiphenyl 117608 -915 -914 -001208 22rsquo33rsquo455rsquo66rsquo-nonachlorobiphenyl 117124 -1041 -1040 -001209 decachlorobiphenyl 116657 -1162 -1161 -001
Average absolute deviation = 038() IUPAC no
Table 8a Modeling of the PCBs solubility with Eq (5) based on D(a0EC) - training set
UnauthenticatedDownload Date | 82319 947 PM
EA Castro et al Central European Journal of Chemistry 2(3) 2004 500ndash523 515
n Molecule D(a0EC) log Sw Eq (5) Residue
1 2-monochlorobiphenyl 119128 -454 -519 0654 22rsquo-dichlorobiphenyl 118818 -527 -599 07210 26-dichlorobiphenyl 118818 -521 -599 07822 234rsquo-trichlorobiphenyl 118654 -626 -642 01624 236-trichlorobiphenyl 118654 -629 -642 01326 23rsquo5-trichlorobiphenyl 118654 -601 -642 04128 244rsquo-trichlorobiphenyl 118654 -621 -642 02129 245-trichlorobiphenyl 118654 -627 -642 01530 246-trichlorobiphenyl 118654 -614 -642 02833 2rsquo34-trichlorobiphenyl 118654 -629 -642 01340 22rsquo33rsquo-tetrachlorobiphenyl 118295 -728 -735 00747 22rsquo44rsquo-tetrachlorobiphenyl 118295 -651 -735 08449 22rsquo45rsquo-tetrachlorobiphenyl 118295 -657 -735 07853 22rsquo56rsquo-tetrachlorobiphenyl 118295 -708 -735 02754 22rsquo66rsquo-tetrachlorobiphenyl 118295 -721 -735 01461 2345-tetrachlorobiphenyl 118295 -716 -735 01970 23rsquo4rsquo5-tetrachlorobiphenyl 118295 -725 -735 01082 22rsquo33rsquo4-pentachlorobipheny 118300 -705 -734 029116 23456-pentachlorobiphenyl 118300 -792 -734 -058134 22rsquo33rsquo56-hexachlorobiphenyl 117976 -860 -818 -042136 22rsquo33rsquo66rsquo-hexachlorobiphenyl 117976 -865 -818 -047141 22rsquo3455rsquo-hexachlorobiphenyl 117976 -768 -818 050153 22rsquo44rsquo55rsquo-hexachlorobiphenyl 117976 -856 -818 -038155 22rsquo44rsquo66rsquo-hexachlorobiphenyl 117976 -871 -818 -053156 233rsquo44rsquo5-hexachlorobiphenyl 117976 -782 -818 036158 233rsquo44rsquo6-hexachlorobiphenyl 117976 -766 -818 052171 22rsquo33rsquo44rsquo6-heptachlorobiphenyl 117893 -830 -840 010185 22rsquo3455rsquo6-heptachlorobiphenyl 117893 -846 -840 -006194 22rsquo33rsquo44rsquo55rsquo-octachlorobiphenyl 117608 -916 -914 -002206 22rsquo33rsquo44rsquo55rsquo6-nonachlorobiphenyl 117124 -1026 -1040 014
Average absolute deviation = 035
Table 8b Modeling of the PCBs solubility with Eq (5) based on D(a0EC) - test set
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516 EA Castro et al Central European Journal of Chemistry 2(3) 2004 500ndash523
n Molecule D(a1EC) log Sw Eq (6) Residue
- biphenyl 65891 -431 -428 -0033 4-monochlorobiphenyl 65406 -520 -519 -0018 24rsquo-dichlorobiphenyl 64978 -528 -599 07111 33rsquo-dichlorobiphenyl 64978 -580 -599 01912 34-dichlorobiphenyl 64978 -639 -599 -04015 44rsquo-dichlorobiphenyl 64978 -656 -599 -04318 22rsquo5-trichlorobiphenyl 64748 -602 -642 04031 24rsquo5-trichlorobiphenyl 64748 -625 -642 01737 344rsquo-trichlorobiphenyl 64748 -706 -642 -06444 22rsquo35rsquo-tetrachlorobiphenyl 64261 -647 -733 08652 22rsquo55rsquo-tetrachlorobiphenyl 64261 -700 -733 03366 23rsquo44rsquo-tetrachlorobiphenyl 64261 -668 -733 06575 244rsquo6-tetrachlorobiphenyl 64261 -694 -733 03977 33rsquo44rsquo-tetrachlorobiphenyl 64261 -853 -733 -12080 33rsquo55rsquo-tetrachlorobiphenyl 64261 -854 -733 -12183 22rsquo33rsquo5-pentachlorobiphenyl 64258 -696 -734 03886 22rsquo345-pentachlorobiphenyl 64258 -721 -734 01387 22rsquo345rsquo-pentachlorobiphenyl 64258 -791 -734 -05788 22rsquo346-pentachlorobiphenyl 64258 -743 -734 -009101 22rsquo455rsquo-pentachlorobiphenyl 64258 -733 -734 001104 22rsquo466rsquo-pentachlorobiphenyl 64258 -732 -734 002118 23rsquo44rsquo5-pentachlorobiphenyl 64258 -739 -734 -005128 22rsquo33rsquo44rsquo-hexachlorobiphenyl 63802 -901 -819 -082129 22rsquo33rsquo45-hexachlorobiphenyl 63802 -807 -819 012138 22rsquo344rsquo5rsquo-hexachlorobiphenyl 63802 -832 -819 -013151 22rsquo355rsquo6-hexachlorobiphenyl 63802 -742 -819 077183 22rsquo344rsquo5rsquo6-heptachlorobiphenyl 63682 -792 -842 050187 22rsquo34rsquo55rsquo6-heptachlorobiphenyl 63682 -894 -842 -052202 22rsquo33rsquo55rsquo66rsquo-octachlorobiphenyl 63295 -915 -914 -001208 22rsquo33rsquo455rsquo66rsquo-nonachlorobiphenyl 62630 -1041 -1038 -003209 decachlorobiphenyl 61980 -1162 -1160 -002
Average absolute deviation = 038
Table 9a Modeling of the PCBs solubility with Eq (6) based on D(a1EC) - training set
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EA Castro et al Central European Journal of Chemistry 2(3) 2004 500ndash523 517
n Molecule D(a1EC) log Sw Eq (6) Residue
1 2-monochlorobiphenyl 65406 -454 -519 0654 22rsquo-dichlorobiphenyl 64978 -527 -599 07210 26-dichlorobiphenyl 64978 -521 -599 07822 234rsquo-trichlorobiphenyl 64748 -626 -642 01624 236-trichlorobiphenyl 64748 -629 -642 01326 23rsquo5-trichlorobiphenyl 64748 -601 -642 04128 244rsquo-trichlorobiphenyl 64748 -621 -642 02129 245-trichlorobiphenyl 64748 -627 -642 01530 246-trichlorobiphenyl 64748 -614 -642 02833 2rsquo34-trichlorobiphenyl 64748 -629 -642 01340 22rsquo33rsquo-tetrachlorobiphenyl 64261 -728 -733 00547 22rsquo44rsquo-tetrachlorobiphenyl 64261 -651 -733 08249 22rsquo45rsquo-tetrachlorobiphenyl 64261 -657 -733 07653 22rsquo56rsquo-tetrachlorobiphenyl 64261 -708 -733 02554 22rsquo66rsquo-tetrachlorobiphenyl 64261 -721 -733 01261 2345-tetrachlorobiphenyl 64261 -716 -733 01770 23rsquo4rsquo5-tetrachlorobiphenyl 64261 -725 -734 00982 22rsquo33rsquo4-pentachlorobiphenyl 64258 -705 -734 029116 23456-pentachlorobiphenyl 64258 -792 -734 -058134 22rsquo33rsquo56-hexachlorobiphenyl 63802 -860 -819 -041136 22rsquo33rsquo66rsquo-hexachlorobiphenyl 63802 -865 -819 -046141 22rsquo3455rsquo-hexachlorobiphenyl 63802 -768 -819 051153 22rsquo44rsquo55rsquo-hexachlorobiphenyl 63802 -856 -819 -037155 22rsquo44rsquo66rsquo-hexachlorobiphenyl 63802 -871 -819 -052156 233rsquo44rsquo5-hexachlorobiphenyl 63802 -782 -819 037158 233rsquo44rsquo6-hexachlorobiphenyl 63802 -766 -819 053171 22rsquo33rsquo44rsquo6-heptachlorobiphenyl 63682 -830 -842 012185 22rsquo3455rsquo6-heptachlorobiphenyl 63682 -846 -842 -004194 22rsquo33rsquo44rsquo55rsquo-octachlorobiphenyl 63295 -916 -914 -002206 22rsquo33rsquo44rsquo55rsquo6-nonachlorobiphenyl 62630 -1026 -1038 012
Average absolute deviation = 033
Table 9b Modeling of the PCBs solubility with Eq (6) based on D(a1EC) - test set
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518 EA Castro et al Central European Journal of Chemistry 2(3) 2004 500ndash523
n Molecule D(ao0EC) log Sw Eq (7) Residue
- biphenyl 138911 -431 -431 0003 4-monochlorobiphenyl 137273 -520 -519 -0018 24rsquo-dichlorobiphenyl 135764 -528 -600 07211 33rsquo-dichlorobiphenyl 135764 -580 -600 02012 34-dichlorobiphenyl 135764 -639 -600 -03915 44rsquo-dichlorobiphenyl 135764 -656 -600 -05618 22rsquo5-trichlorobiphenyl 134963 -602 -643 04131 24rsquo5-trichlorobiphenyl 134963 -625 -643 01837 344rsquo-trichlorobiphenyl 134963 -706 -643 -06344 22rsquo35rsquo-tetrachlorobiphenyl 133260 -647 -735 08852 22rsquo55rsquo-tetrachlorobiphenyl 133260 -700 -735 03566 23rsquo44rsquo-tetrachlorobiphenyl 133260 -668 -735 06775 244rsquo6-tetrachlorobiphenyl 133260 -694 -735 04177 33rsquo44rsquo-tetrachlorobiphenyl 133260 -853 -735 -11880 33rsquo55rsquo-tetrachlorobiphenyl 133260 -854 -735 -11983 22rsquo33rsquo5-pentachlorobiphenyl 133252 -696 -735 03986 22rsquo345-pentachlorobiphenyl 133252 -721 -735 01487 22rsquo345rsquo-pentachlorobiphenyl 133252 -791 -735 -05688 22rsquo346-pentachlorobiphenyl 133252 -743 -735 -008101 22rsquo455rsquo-pentachlorobiphenyl 133252 -733 -735 002104 22rsquo466rsquo-pentachlorobiphenyl 133252 -732 -735 003118 23rsquo44rsquo5-pentachlorobiphenyl 133252 -739 -735 -004128 22rsquo33rsquo44rsquo-hexachlorobiphenyl 131692 -901 -819 -082129 22rsquo33rsquo45-hexachlorobiphenyl 131692 -807 -819 012138 22rsquo344rsquo5rsquo-hexachlorobiphenyl 131692 -832 -819 -013151 22rsquo355rsquo6-hexachlorobiphenyl 131692 -742 -819 077183 22rsquo344rsquo5rsquo6-heptachlorobiphenyl 131261 -792 -843 051187 22rsquo34rsquo55rsquo6-heptachlorobiphenyl 131261 -894 -843 -051202 22rsquo33rsquo55rsquo66rsquo-octachlorobiphenyl 129924 -915 -915 000208 22rsquo33rsquo455rsquo66rsquo-nonachlorobiphenyl 127599 -1041 -1040 -001209 decachlorobiphenyl 125352 -1162 -1161 -001
Average absolute deviation = 038
Table 10a Modeling of the PCBs solubility with Eq (7) based on D(ao0EC) - training set
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EA Castro et al Central European Journal of Chemistry 2(3) 2004 500ndash523 519
n Molecule D(ao0EC) log Sw Eq (7) Residue
1 2-monochlorobiphenyl 137273 -454 -519 0654 22rsquo-dichlorobiphenyl 135764 -527 -600 07310 26-dichlorobiphenyl 135764 -521 -600 07922 234rsquo-trichlorobiphenyl 134963 -626 -643 01724 236-trichlorobiphenyl 134963 -629 -643 01426 23rsquo5-trichlorobiphenyl 134963 -601 -643 04228 244rsquo-trichlorobiphenyl 134963 -621 -643 02229 245-trichlorobiphenyl 134963 -627 -643 01630 246-trichlorobiphenyl 134963 -614 -643 02933 2rsquo34-trichlorobiphenyl 134963 -629 -643 01440 22rsquo33rsquo-tetrachlorobiphenyl 133260 -728 -735 00747 22rsquo44rsquo-tetrachlorobiphenyl 133260 -651 -735 08449 22rsquo45rsquo-tetrachlorobiphenyl 133260 -657 -735 07853 22rsquo56rsquo-tetrachlorobiphenyl 133260 -708 -735 02754 22rsquo66rsquo-tetrachlorobiphenyl 133260 -721 -735 01461 2345-tetrachlorobiphenyl 133260 -716 -735 01970 23rsquo4rsquo5-tetrachlorobiphenyl 133260 -725 -735 01082 22rsquo33rsquo4-pentachlorobiphenyl 133252 -705 -735 030116 23456-pentachlorobiphenyl 133252 -792 -735 -057134 22rsquo33rsquo56-hexachlorobiphenyl 131692 -860 -819 -041136 22rsquo33rsquo66rsquo-hexachlorobiphenyl 131692 -865 -819 -046141 22rsquo3455rsquo-hexachlorobiphenyl 131692 -768 -819 051153 22rsquo44rsquo55rsquo-hexachlorobiphenyl 131692 -856 -819 -037155 22rsquo44rsquo66rsquo-hexachlorobiphenyl 131692 -871 -819 -052156 233rsquo44rsquo5-hexachlorobiphenyl 131692 -782 -819 037158 233rsquo44rsquo6-hexachlorobiphenyl 131692 -766 -819 053171 22rsquo33rsquo44rsquo6-heptachlorobiphenyl 131261 -830 -843 013185 22rsquo3455rsquo6-heptachlorobiphenyl 131261 -846 -843 -003194 22rsquo33rsquo44rsquo55rsquo-octachlorobiphenyl 129924 -916 -915 -001206 22rsquo33rsquo44rsquo55rsquo6-nonachlorobiphenyl 127599 -1026 -1040 014
Average absolute deviation = 035
Table 10b Modeling of the PCBs solubility with Eq (7) based on D(ao0EC) - test set
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520 EA Castro et al Central European Journal of Chemistry 2(3) 2004 500ndash523
n Molecule D(ao1EC) log Sw Eq(8) Residue
- biphenyl 210491 -431 -430 -0013 4-monochlorobiphenyl 207973 -520 -519 -0018 24rsquo-dichlorobiphenyl 206194 -528 -582 05411 33rsquo-dichlorobiphenyl 206185 -580 -583 00312 34-dichlorobiphenyl 205306 -639 -614 -02515 44rsquo-dichlorobiphenyl 205075 -656 -622 -03418 22rsquo5-trichlorobiphenyl 205681 -602 -601 -00131 24rsquo5-trichlorobiphenyl 204562 -625 -640 01537 344rsquo-trichlorobiphenyl 203119 -706 -691 -01544 22rsquo35rsquo-tetrachlorobiphenyl 202897 -647 -699 05252 22rsquo55rsquo-tetrachlorobiphenyl 203245 -700 -687 -01366 23rsquo44rsquo-tetrachlorobiphenyl 201085 -668 -764 09675 244rsquo6-tetrachlorobiphenyl 201889 -694 -735 04177 33rsquo44rsquo-tetrachlorobiphenyl 200359 -853 -789 -06480 33rsquo55rsquo-tetrachlorobiphenyl 201793 -854 -738 -1168 22rsquo33rsquo5-pentachlorobiphenyl 201662 -696 -743 04786 22rsquo345-pentachlorobiphenyl 202421 -721 -716 -00587 22rsquo345rsquo-pentachlorobiphenyl 202019 -791 -730 -06188 22rsquo346-pentachlorobiphenyl 202499 -743 -713 -030101 22rsquo455rsquo-pentachlorobiphenyl 201479 -733 -750 017104 22rsquo466rsquo-pentachlorobiphenyl 202925 -732 -698 -034118 23rsquo44rsquo5-pentachlorobiphenyl 200036 -739 -801 062128 22rsquo33rsquo44rsquo-hexachlorobiphenyl 199268 -901 -828 -073129 22rsquo33rsquo45-hexachlorobiphenyl 199823 -807 -808 001138 22rsquo344rsquo5rsquo-hexachlorobiphenyl 198728 -832 -847 015151 22rsquo355rsquo6-hexachlorobiphenyl 200054 -742 -800 058183 22rsquo344rsquo5rsquo6-heptachlorobiphenyl 198958 -792 -839 047187 22rsquo34rsquo55rsquo6-heptachlorobiphenyl 198763 -894 -846 -048202 22rsquo33rsquo55rsquo66rsquo-octachlorobiphenyl 196833 -915 -914 -001208 22rsquo33rsquo455rsquo66rsquo-nonachlorobiphenyl 193267 -1041 -1041 000209 decachlorobiphenyl 189910 -1162 -1160 -002
Average absolute deviation = 033
Table 11a Modeling of the PCBs solubility with Eq (8) based on D(ao1EC) - training set
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EA Castro et al Central European Journal of Chemistry 2(3) 2004 500ndash523 521
n Molecule D(ao1EC) log Sw Eq(8) Residue
1 2-monochlorobiphenyl 209092 -454 -480 0264 22rsquo-dichlorobiphenyl 207313 -527 -543 01610 26-dichlorobiphenyl 207391 -521 -540 01922 234rsquo-trichlorobiphenyl 204214 -626 -653 02724 236-trichlorobiphenyl 205411 -629 -610 -01926 23rsquo5-trichlorobiphenyl 205117 -601 -621 02028 244rsquo-trichlorobiphenyl 203845 -621 -666 04529 245-trichlorobiphenyl 204076 -627 -657 03030 246-trichlorobiphenyl 204880 -614 -629 01533 2rsquo34-trichlorobiphenyl 204238 -629 -652 02340 22rsquo33rsquo-tetrachlorobiphenyl 202549 -728 -712 -01647 22rsquo44rsquo-tetrachlorobiphenyl 200359 -651 -789 13849 22rsquo45rsquo-tetrachlorobiphenyl 202528 -657 -712 05553 22rsquo56rsquo-tetrachlorobiphenyl 203887 -708 -664 -04454 22rsquo66rsquo-tetrachlorobiphenyl 204529 -721 -641 -08061 2345-tetrachlorobiphenyl 202582 -716 -710 -00670 23rsquo4rsquo5-tetrachlorobiphenyl 201802 -725 -738 01382 22rsquo33rsquo4-pentachlorobiphenyl 201671 -705 -743 038116 23456-pentachlorobiphenyl 202877 -792 -700 -092134 22rsquo33rsquo56-hexachlorobiphenyl 199706 -860 -812 -048136 22rsquo33rsquo66rsquo-hexachlorobiphenyl 200858 -865 -772 -093141 22rsquo3455rsquo-hexachlorobiphenyl 200171 -768 -796 028153 22rsquo44rsquo55rsquo-hexachlorobiphenyl 198188 -856 -866 010155 22rsquo44rsquo66rsquo-hexachlorobiphenyl 199796 -871 -809 -062156 233rsquo44rsquo5-hexachlorobiphenyl 198728 -782 -847 065158 233rsquo44rsquo6-hexachlorobiphenyl 198806 -766 -844 078171 22rsquo33rsquo44rsquo6-heptachlorobiphenyl 199498 -830 -820 -010185 22rsquo3455rsquo6-heptachlorobiphenyl 200941 -846 -769 -077194 22rsquo33rsquo44rsquo55rsquo-octachlorobiphenyl 197067 -916 -906 -010206 22rsquo33rsquo44rsquo55rsquo6-nonachlorobiphenyl 193384 -1026 -1037 011
Average absolute deviation = 040
Table 11b Modeling of the PCBs solubility with Eq (8) based on D(ao1EC) - test set
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522 EA Castro et al Central European Journal of Chemistry 2(3) 2004 500ndash523
n Molecule D(aNNC) log Sw Eq (9) Residue
- biphenyl 56206 -431 -433 0023 4-monochlorobiphenyl 55669 -520 -523 0038 24rsquo-dichlorobiphenyl 55179 -528 -604 07611 33rsquo-dichlorobiphenyl 55179 -580 -604 02412 34-dichlorobiphenyl 55179 -639 -604 -03515 44rsquo-dichlorobiphenyl 55179 -656 -604 -05218 22rsquo5-trichlorobiphenyl 54920 -602 -647 04531 24rsquo5-trichlorobiphenyl 54920 -625 -647 02237 344rsquo-trichlorobiphenyl 54920 -706 -647 -05944 22rsquo35rsquo-tetrachlorobiphenyl 54370 -647 -738 09152 22rsquo55rsquo-tetrachlorobiphenyl 54370 -700 -738 03866 23rsquo44rsquo-tetrachlorobiphenyl 54370 -668 -738 07075 244rsquo6-tetrachlorobiphenyl 54370 -694 -738 04477 33rsquo44rsquo-tetrachlorobiphenyl 54370 -853 -738 -11580 33rsquo55rsquo-tetrachlorobiphenyl 54370 -854 -738 -11683 22rsquo33rsquo5-pentachlorobiphenyl 54359 -696 -740 04486 22rsquo345-pentachlorobiphenyl 54359 -721 -740 01987 22rsquo345rsquo-pentachlorobiphenyl 54359 -791 -740 -05188 22rsquo346-pentachlorobiphenyl 54359 -743 -740 -003101 22rsquo455rsquo-pentachlorobiphenyl 54359 -733 -740 007104 22rsquo466rsquo-pentachlorobiphenyl 54359 -732 -740 008118 23rsquo44rsquo5-pentachlorobiphenyl 54359 -739 -740 001128 22rsquo33rsquo44rsquo-hexachlorobiphenyl 53860 -901 -823 -078129 22rsquo33rsquo45-hexachlorobiphenyl 53860 -807 -823 016138 22rsquo344rsquo5rsquo-hexachlorobiphenyl 53860 -832 -823 -009151 22rsquo355rsquo6-hexachlorobiphenyl 53860 -742 -823 081183 22rsquo344rsquo5rsquo6-heptachlorobiphenyl 53719 -792 -846 054187 22rsquo34rsquo55rsquo6-heptachlorobiphenyl 53719 -894 -846 -048202 22rsquo33rsquo55rsquo66rsquo-octachlorobiphenyl 53289 -915 -917 002208 22rsquo33rsquo455rsquo66rsquo-nonachlorobiphenyl 52524 -1041 -1044 003209 decachlorobiphenyl 51801 -1162 -1164 002
Average absolute deviation = 039
Table 12a Model of the PCBs solubility with Eq (9) based on D(aNNC) - training set
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EA Castro et al Central European Journal of Chemistry 2(3) 2004 500ndash523 523
n Molecule D(aNNC) log Sw Eq (9) Residue
1 2-monochlorobiphenyl 55669 -454 -523 0694 22rsquo-dichlorobiphenyl 55179 -527 -604 07710 26-dichlorobiphenyl 55179 -521 -604 08322 234rsquo-trichlorobiphenyl 54920 -626 -647 02124 236-trichlorobiphenyl 54920 -629 -647 01826 23rsquo5-trichlorobiphenyl 54920 -601 -647 04628 244rsquo-trichlorobiphenyl 54920 -621 -647 02629 245-trichlorobiphenyl 54920 -627 -647 02030 246-trichlorobiphenyl 54920 -614 -647 03333 2rsquo34-trichlorobiphenyl 54920 -629 -647 01840 22rsquo33rsquo-tetrachlorobiphenyl 54370 -728 -738 01047 22rsquo44rsquo-tetrachlorobiphenyl 54370 -651 -738 08749 22rsquo45rsquo-tetrachlorobiphenyl 54370 -657 -738 08153 22rsquo56rsquo-tetrachlorobiphenyl 54370 -708 -738 03054 22rsquo66rsquo-tetrachlorobiphenyl 54370 -721 -738 01761 2345-tetrachlorobiphenyl 54370 -716 -738 02270 23rsquo4rsquo5-tetrachlorobiphenyl 54370 -725 -738 01382 22rsquo33rsquo4-pentachlorobiphenyl 54359 -705 -740 035116 23456-pentachlorobiphenyl 54359 -792 -740 -052134 22rsquo33rsquo56-hexachlorobiphenyl 53860 -860 -823 -037136 22rsquo33rsquo66rsquo-hexachlorobiphenyl 53860 -865 -823 -042141 22rsquo3455rsquo-hexachlorobiphenyl 53860 -768 -823 055153 22rsquo44rsquo55rsquo-hexachlorobiphenyl 53860 -856 -823 -033155 22rsquo44rsquo66rsquo-hexachlorobiphenyl 53860 -871 -823 -048156 233rsquo44rsquo5-hexachlorobiphenyl 53860 -782 -823 041158 233rsquo44rsquo6-hexachlorobiphenyl 53860 -766 -823 057171 22rsquo33rsquo44rsquo6-heptachlorobiphenyl 53719 -830 -846 016185 22rsquo3455rsquo6-heptachlorobiphenyl 53719 -846 -846 000194 22rsquo33rsquo44rsquo55rsquo-octachlorobiphenyl 53289 -916 -917 001206 22rsquo33rsquo44rsquo55rsquo6-nonachlorobiphenyl 52524 -1026 -1044 018
Average absolute deviation = 037
Table 12b Model of the PCBs solubility with Eq (9) based on D(aNNC) - test set
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EA Castro et al Central European Journal of Chemistry 2(3) 2004 500ndash523 501
polar regions presumably as a result of long-range atmospheric transport [1] Although
the manufacture and use of PCBs have been banned since 1979 [2] these persistent
organic pollutants remain widely distributed in the environment due to their chemical
stability Among the environmental pollutants that may be able to disrupt the endocrine
system of human and animals PCBs have been particularly noteworthy [34]
The ability of PCBs to mimic natural hormones may reflect a close relationship
between the physicochemical properties encoded in the molecular structure of these
compounds and the toxic responses they elicit in biological systems Due to their
remarkable insulating capacity and flame resistant nature PCBs replaced combustible
insulating fluids in capacitors and transformers and reduced the risk of fire in hospitals
schools and factories PCBs entered the environment as components of pesticides
plasticizers and adhesives The nonflammability and chemical stability of PCBs have
contributed to the widespread environmental problems associated with these
organohalogen compounds The lipophilicity of these compounds is responsible for
their accumulation in the food chain and the cause of adverse human health effects
In light of the probable carcinogenic activity of these compounds [56] and their
tendency to be sorbed and bio-accumulated in aquatic environments aqueous solubility
(Sw) of the PCBs has been measured by a variety of investigators [7-11] Recently Puri
et al [12] calculated Sw of PCBs using Mobile Order and Disorder Theory [7-8] for a
representative set of 61 molecules They obtained good agreement between calculated
and experimental solubility values of PCBs at 29815 K (standard deviation = plusmn041 log
units Table 6 in Ref 12) which demonstrates the utility and capability of Comparative
Molecular Field Analysis (CoMFA)-predicted values of fusion enthalpies to calculate the
Sw of any PCB The aim of CoMFA [13-15] is to derive a correlation between the biological
activity of a series of molecules and their 3D shape electrostatic and hydrogen bonding
characteristics
Since there are other alternatives to predict Sw within the frame of the QSPR theory
we have looked for ways to improve these predictions An option is the approach based
upon correlation weights of local graph invariants [16-19] which has proved to be a
suitable tool to calculate thermodynamic properties for a wide variety of molecular species
[20-24]
The aim of the present study was to develop simple and predictive models that
correlate Sw of PCBs with Morgan extended connectivity and nearest neighboring codes
This study shows that this particular set of molecular topological descriptors makes up
a suitable option to predict this physicochemistry property with a greater accuracy than
previous approaches so that these models provide a numerical value that can be used in
cases when experimental data are unavailable
Since the atmosphere is a significant pathway for the transport of organic pollutants
considerable efforts have been expended for the measurement of physicochemical
properties that govern the movement of chemicals in the environment
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502 EA Castro et al Central European Journal of Chemistry 2(3) 2004 500ndash523
2 Method
The modeling of the Sw of PCBs was based on the optimization of the correlation weights
of graph invariants in the Labeled Hydrogen-Filled Graph (LHFG) and in the Graph
of Atomic Orbitals (GAO) versions Since the methodological principles and specific
formulae have been presented elsewhere [16-24] it is not necessary to introduce them
again
The molecular descriptors are defined as
D(a LI) =Xk
CW (ak) +Xk
CW (LIk) (1)
D(ao LI) =Xk
CW (aok) +Xk
CW (LIk) (2)
where CW is the correlation weight ak is a chemical element that is image of the k-th
vertex in the LHFG aok is the atomic orbital that is the image of the k-th vertex in the
GAO LIk is some numerical local invariant of LHFG or GAO As local invariants (ieLIs)
we have chosen the Morgan extended connectivity of zero (0EC) and first (1EC) order in
the LHFG and also in the GAO nearest neighboring codes (NNC) in the LHFG
The Sw of 61 PCBs have been reported in the literature [7 8] This molecular set has
been chosen by Puri et al [12] to develop three-dimensional quantitative-structure-property
relationship (3D-QSPR) models for prediction of enthalpies of fusion and their application
to estimates of enthalpies of sublimation and Sw and we have selected this set of PCBs
to be able to make a direct comparison of our predictions with previous results
We have chosen two calculation strategies to report results
(a) We have made calculations on the whole molecular set of PCBs (ie 61 molecules)
(b) We have divided the complete molecular set into two partial sets a training set (31
molecules) and a test set (30 molecules) The regression models were determined
according to the training set and true predictions were made for the molecules
belonging to the test set
Since in principle the partition is arbitrary we have tried several choices in order to
determine the dependence of final results on such partitions However we have found
that final results are nearly independent of the chosen partition so that we report results
for a typical choice Tables 8-12 list the composition of each partial sets
3 Results and discussion
As it is usual in these kind of calculations we have tested more than one numerical probe
In order to reach internal consistency we have tried three different probes to test some
possible dependencies on a particular one
In Table 1 we present results of OCWLI based on local graph invariants in the
LHFGs and in the GAO From the results shown in Table 1 one can see that results
are independent of the probes for each variable so that they are internally consistent
Statistical characteristics are nearly the same in the five cases presented here Such aUnauthenticatedDownload Date | 82319 947 PM
EA Castro et al Central European Journal of Chemistry 2(3) 2004 500ndash523 503
situation is most likely due to the great similarity among molecular structures under
consideration In other words descriptors calculated with the CWs often have equal
numerical values Under such circumstances taking into account the global
graph invariants becomes a reasonable concept of modeling for this molecular set The
optimization of correlation weights of the mentioned local invariants together with the
number of chlorine atoms that are present in the LHFG of a PCB (denoted as NCl) and
the number of 3p5 orbitals which are present in the GAO of a PCB (denoted as N3p5)
may be considered one of the possible ways of defining local and global optimization
scheme in the QSPR modeling In other words the QSPR analysis of PCBs descriptors
are calculated as
D(a LI) =
(Xk
CW (ak) +Xk
CW (LIk)
)+ CW (NCl) (3)
D(ao LI) =
(Xk
CW (aok) +Xk
CW (LIk)
)+ CW (N3p5) (4)
Results derived from the calculation with Eqs (3)-(4) are presented in Table 2 One can
see that statistical characteristics of models displayed in Table 2 are better than those
ones given in Table 1 Final results are also nearly independent of the chosen probe as
seen with data analyzed in Table 1
Correlation weights for calculating D(aLI) of Eqs (3)-(4) are presented in Tables 3-7
The results derived from the calculation the Sw of the PCBs with the optimized fitting
linear polynomials are shown in Tables 8-12
LogSw = 2599D(a 0EC)minus 3148 (5)
LogSw = 1870D(a 1EC)minus 1275 (6)
LogSw = 05388D(ao 0EC)minus 7915 (7)
LogSw = 03547D(ao 1EC)minus 7896 (8)
LogSw = 1659D(a NNC)minus 9758 (9)
The analysis of data shows satisfactory agreement among experimental and theoretical
predictions of Sw Particularly notable are the lower absolute average deviations for the
test set save the predictions derived from Eq (11) (033 vs 040) of Ref 12 In fact
although differences are not spectacular (ie 038 vs 035 (twice) 038 vs 033 and 039
vs 037) they are significant Large deviations are scarce and they amount to around
16 (for example molecules 14 and 15 in Tables 8 9 and 12 (training set) molecule 12
in Table 11 (test set)) Once again we found a good predictive capability in the fitting
equations since in one case (molecule 12 Table 11) the deviation is rather large for a
member of the test set In order to judge the suitably of these findings we must take into
account that results for test sets are true predictions and not the outcome of numerical
fittings
The comparison with previous results [12] for this molecular set shows the relative
merits of the present approach In fact the average absolute deviation obtained by PuriUnauthenticatedDownload Date | 82319 947 PM
504 EA Castro et al Central European Journal of Chemistry 2(3) 2004 500ndash523
et al was 032 (see Table 6 in Ref 12) which is smaller than the present results However
since the authors did not divide the total molecular set into a training and a test set the
solubilities calculated from their calculation of fusion enthalpies are not true predictions
as are the results of this work
4 Conclusion
The optimization of correlation weights of local and global graph invariants in the LHFG
andor GAO approaches may be considered a reasonably good tool to predict the Sw of
the PCBs for the molecular set under consideration in the present study The relative
deviations are relatively low and true predictions are satisfactory In fact from a general
viewpoint the average absolute deviations are rather small and in only one case have
we found a relatively large deviation for a member of the test set We conclude that
the present approach based on the optimization of correlation weights of local and global
graph invariants is a suitable way of predicting Sw of PCBs This finding is in line with our
previous findings about these special kinds of molecular descriptors Global descriptors
appear to be better variables than local ones in calculating Sw of this particular set of
PCBs
Acknowledgment
Authors thanks valuable comments made by two anonymous referees which have been
very helpful to improve the final version of this article
References
[1] F Wania and D Mackay ldquoGlobal Fractionation and Cold Condensation of LowVolatility Organochlorine Compounds in Polar Regionsrdquo AMBIO Vol 22 (1993)pp 10ndash18
[2] Agency for Toxic Substances and Disease Registry (ATSDR) 1993 ToxicologicalProfile for Selected PCBs Atlanta US Public Health Service US Department ofHealth and Human Services
[3] JD McKinney and CL Waller ldquoPolychlorinated Biphenyls as Hormonally ActiveStructural Analoguesrdquo Environ Health Perspect Vol 102 (1994) pp 290ndash297
[4] A Brouwer MP Longnecker LS Birnbaum J Cogliano P Kostyniak J MooreS Schantz and G Winneke ldquoCharacterization of Potential Endocrine-Related HealthEffects at Low-Dose Levels of Expopsure to PCBsldquo Environ Health Perspect Vol107 (1999) pp 639ndash649
[5] US Environmental Protection Agency 1994 Integrated Risk Information System(IRIS) on PCBs Cincinnati OH Environmental Criteria and Assesment OfficeOffice of Health and Environmental Assessment Office of Research and Development
[6] US Environmental Protection Agency 1996 PCBs Cancer Dose-ResponseAssessment and Application to Environmental Mixtures Report EPA 600P-96002FUnauthenticated
Download Date | 82319 947 PM
EA Castro et al Central European Journal of Chemistry 2(3) 2004 500ndash523 505
[7] P Ruelle and UW Kesserling ldquoAqueous Solubility Prediction of EnvironmentallyImportant Chemicals from the Mobile Order Thermodynamicrdquo Chemosphere Vol34 (1997) pp 275ndash298
[8] P Ruelle A Cuendet and UW Kesselring ldquoHydrophobic and Solvation Effects onthe Solubility of Hydroxysteroids in Various Solvents Quantitative and QualitativeAssessment by Application of the Mobile Order and Disorder Theoryrdquo PerspectiveDrug Discovery Design Vol 18 (2000) pp 61ndash112 and references herein
[9] WJ Doucette and AW Andren ldquoEstimation of OctanolWater PartitionCoefficients Evaluation of Six Methods for Highly Hydrophobic AromaticHydrocarbonsldquo Chemosphere Vol 17 (1988) pp 345ndash359
[10] R Kuhne R-U Ebert F Kleint G Schmidt and G Schuurmann ldquoGroupContribution Methods to Estimate Water Solubility of Organic ChemicalsrdquoChemosphere Vol30 (1995) pp 2061ndash2077
[11] TT Blair E Gifford WE Acree Jr and C-C Tsai ldquoQuantitativeStructure-Property Relationships for Aqueous Solubilities of Halogenated AromaticCompoundsrdquo Phys Chem Liq Vol 24 (1992) pp 137ndash160
[12] S Puri JS Chickos and WJ Welsh ldquoThree-Dimensional Quantitative Structurendash Property Relationship (3D-QSPR) Models for Prediction of ThermodynamicProperties of Polychlorinated Biphenyls (PCBs) Enthalpies of Fusion and TheirApplication to Estimates of Enthalpies of Sublimation and Aqueous Solubilitiesrdquo JChem Inf Comput Sci Vol 43 (2003) pp 55ndash62
[13] RD Cramer III DE Patterson and JE Bunce ldquoComparative Molecular FieldAnalysis (CoMFA) 1 Effect of Shape on Binding of Steroids to Carriers ProteinsrdquoJ Am Chem Soc Vol 110 (1988) pp 5959ndash5967
[14] G Klebe ldquoStructural Alignment of Moleculesldquo In H Kubinyi(Ed) 3D-QSAR inDrug Design ESCOM Leiden 1993 pp 173ndash199
[15] TI Oprea and CL Waller ldquoTheoretical and Practical Aspects of Three DimensionalQuantitative Structure-Activity Relationshipsldquo In KB Lipkowitz and DBBoyd(Eds) Reviews in Computational Chemistry Vol 11 Wiley New York 1997pp 127ndash182
[16] PJ Peruzzo DJG Marino EA Castro and AA Toropov ldquoCalculation of pKValues of Flavylium Salts from the Optimization of Correlation Weights of LocalGraph Invariantsrdquo J Mol Struct THEOCHEM Vol 572 (2001) pp 53ndash60
[17] DJG Marino PJ Peruzzo EA Castro and AA Toropov ldquoQSAR CarcinogenicStudy of Methylated Polycyclic Aromatic Hydrocarbons Based on TopologicalDescriptors Derived from Distance Matrices and Correlation Weights of LocalGraph Invariantsrdquo Internet Electron J Mol Des Vol 1 (2002) pp 108ndash133httpwwwbiochempresscom
[18] AA Toropov and AP Toropova ldquoOptimization of Correlation Weights of the LocalGraph Invariants Use of the Enthalpies of Formation of Complex Compounds forthe QSPR Modelingrdquo Russ J Coord Chem Vol 24 (1998) pp 81ndash85
[19] AA Toropov and AP Toropova ldquoModeling of Acyclic Compounds Normal BoilingPoints by Correlation Weighting of Nearest Neighboring Codesrdquo J Mol StructTHEOCHEM Vol 581 (2002) pp 11ndash15
[20] AA Toropov OM Nabiev PR Duchowicz EA Castro and F Torrens ldquoQSPRModeling of Hydrocarbon Dipole Moments by Means of Correlation Weighting ofLocal Graph Invariantsrdquo J Theor Comp Chem Vol 2 (2003) pp 139ndash146Unauthenticated
Download Date | 82319 947 PM
506 EA Castro et al Central European Journal of Chemistry 2(3) 2004 500ndash523
[21] DJG Marino PJ Peruzzo EA Castro and AA Toropov ldquoQSPR Modeling ofLipophilicity by Means of Correlation Weights of Local Graph Invariantsrdquo InternetElect J Molec Design Vol 2 (2003) pp 334ndash347
[22] AA Toropov PR Duchowicz and EA Castro ldquoStructure-Toxicity Relationshipsfor Aliphatic Compounds Based on Correlation Weighting of Local Graph InvariantsrdquoInt J Mol Sci Vol 2 (2003) pp 272ndash283
[23] PR Duchowicz EA Castro and AA Toropov ldquoQSPR Modeling of Normal BoilingPoints of Aldehydes Ketones and Esters by Means of Nearest Neighboring CodesCorrelation Weightingrdquo J Arg Chem Soc Vol 90 (2002) pp 91ndash107
[24] PR Duchowicz EA Castro and AA Toropov ldquoImproved QSPR Analysis ofStandard Entropy of Acyclic and Aromatic Compounds Using Optimized CorrelationWeights of Linear Graph Invariantsrdquo Comp Chem Vol 26 (2002) pp 327ndash332
UnauthenticatedDownload Date | 82319 947 PM
EA Castro et al Central European Journal of Chemistry 2(3) 2004 500ndash523 507
Training Set (n = 31) Test Set (n = 30) Complete set (n = 61)Descriptor r s F r s F r s F
Probe 1 D(a0EC) 09143 0609 148 09623 0404 351 09320 0514 390Probe 2 D(a0EC) 09143 0609 148 09623 0404 351 09320 0514 390Probe 3 D(a0EC) 09143 0609 148 09623 0404 351 09320 0514 390Probe 1 D(a1EC) 09143 0609 148 09623 0404 351 09320 0514 390Probe 2 D(a1EC) 09143 0609 148 09623 0404 351 09320 0514 390Probe 3 D(a1EC) 09143 0609 148 09623 0404 351 09320 0514 390Probe 1 D(ao0EC) 09140 0609 148 09620 0404 351 09320 0514 390Probe 2 D(ao0EC) 09140 0609 148 09620 0404 351 09320 0514 390Probe 3 D(ao0EC) 09140 0609 148 09620 0404 351 09320 0514 390Probe 1 D(ao1EC) 09301 0552 186 09328 0477 187 09306 0512 382Probe 2 D(ao1EC) 09301 0552 186 09330 0477 188 09307 0512 382Probe 3 D(ao1EC) 09301 0552 186 09331 0476 189 09308 0512 383Probe 1 D(aNNC) 09143 0609 148 09623 0404 351 09320 0514 390Probe 2 D(aNNC) 09143 0609 148 09623 0404 351 09320 0514 390Probe 3 D(aNNC) 09143 0609 148 09623 0404 351 09320 0514 390
r is the linear correlation coefficients is the standard error of estimatesF is the Fischer ratio
Table 1 Statistical characteristics of PCB solubility models based on local graph invariants
UnauthenticatedDownload Date | 82319 947 PM
508 EA Castro et al Central European Journal of Chemistry 2(3) 2004 500ndash523
Training Set (n = 31) Test Set (n = 30) Complete set (n = 61)Descriptor r s F r s F r s F
Probe 1 D(a0EC) 09372 0525 209 09620 0437 347 09429 0479 473Probe 2 D(a0EC) 09371 0525 209 09626 0437 353 09430 0479 474Probe 3 D(a0EC) 09372 0525 209 09627 0436 354 09431 0479 474Probe 1 D(a1EC) 09372 0524 209 09629 0434 356 09432 0478 476Probe 2 D(a1EC) 09372 0525 209 09619 0434 347 09430 0478 474Probe 3 D(a1EC) 09372 0525 209 09631 0434 358 09432 0478 476Probe 1 D(ao0EC) 09372 0524 209 09627 0434 354 09432 0478 475Probe 2 D(ao0EC) 09372 0524 209 09625 0435 353 09431 0479 474Probe 3 D(ao0EC) 09372 0524 209 09626 0435 354 09431 0478 475Probe 1 D(ao1EC) 09533 0454 289 09141 0524 142 09374 0486 428Probe 2 D(ao1EC) 09534 0454 290 09140 0524 142 09375 0485 428Probe 3 D(ao1EC) 09536 0453 291 09136 0524 141 09375 0485 428Probe 1 D(aNNC) 09372 0524 209 09627 0433 355 09433 0478 476Probe 2 D(aNNC) 09371 0525 209 09621 0432 349 09432 0477 475Probe 3 D(aNNC) 09371 0525 209 09619 0435 347 09430 0479 473
Table 2 Statistical characteristics of PCB solubility models based on local and global graphinvariants
UnauthenticatedDownload Date | 82319 947 PM
EA Castro et al Central European Journal of Chemistry 2(3) 2004 500ndash523 509
Probe 1 Probe 2 Probe 3
Correlation weights of the ak values
H 1140 1037 1140
C 3583 1517 1191
Cl 0898 0889 0934
Correlation weights of the 0EC values
0001 2986 1505 1235
0003 2837 1948 1384
Correlation weights of the NCl values
H000 1173 1287 1221
H001 1070 1199 1113
H002 1002 1128 1045
H003 1080 1150 1099
H004 0963 1046 0988
H005 1210 1200 1198
H006 1128 1113 1105
H007 1287 1195 1230
H008 1244 1150 1188
H009 1002 0950 0965
H010 0777 0769 0750
Table 3 Correlation weights for the calculation of D(a0EC)
UnauthenticatedDownload Date | 82319 947 PM
510 EA Castro et al Central European Journal of Chemistry 2(3) 2004 500ndash523
Probe 1 Probe 2 Probe 3
Correlation weights of the ak values
H 1353 1100 1200
C 1517 1026 0866
Cl 1015 0923 0834
Correlation weights of the 1EC values
0003 1655 1128 1339
0007 1315 1200 1298
0009 1635 0900 1187
Correlation weights of the NCl values
H000 1187 1098 1304
H001 1040 1019 1150
H002 0950 0963 1052
H003 1058 1019 1156
H004 0909 0923 0998
H005 1244 1100 1353
H006 1126 1037 1240
H007 1344 1141 1458
H008 1295 1120 1421
H009 0968 0923 1049
H010 0656 0750 0710
Table 4 Correlation weights for the calculation of D(a1EC)
UnauthenticatedDownload Date | 82319 947 PM
EA Castro et al Central European Journal of Chemistry 2(3) 2004 500ndash523 511
Probe 1 Probe 2 Probe 3
Correlation weights of the aok values
1s1 2022 2048 2457
1s2 0616 0650 0834
2p2 1562 1307 2416
2s2 0649 0720 0569
2p6 0686 0804 0615
3s2 0723 0703 0689
3p5 0620 0745 0554
Correlation weights of the 0EC values
0003 0656 0673 0590
0007 2281 2488 2125
0009 1380 2092 1501
0011 0568 0731 0598
Correlation weights of the N3p5 values
H000 1497 1517 1615
H001 1102 1149 1163
H002 0836 0920 0860
H003 1278 1262 1360
H004 0818 0857 0849
H005 2053 1863 2252
H006 1736 1588 1912
H007 2548 2238 2838
H008 2454 2139 2737
H009 1372 1230 1497
H010 0368 0363 0368
Table 5 Correlation weights for the calculation of D(ao0EC)
UnauthenticatedDownload Date | 82319 947 PM
512 EA Castro et al Central European Journal of Chemistry 2(3) 2004 500ndash523
Probe 1 Probe 2 Probe 3
Correlation weights of the aok values
1s1 3038 2194 3452
1s2 1170 1192 0600
2p2 4861 7942 15895
2s2 0781 1073 1171
2p6 0773 0839 0714
3s2 0711 0703 0692
3p5 0813 0579 0885
Correlation weights of the 1EC values
0021 2790 2828 2757
0033 0604 0651 0769
0045 2372 2893 2561
0051 1596 1945 1755
0057 1893 2188 1944
0063 1302 1467 1381
0069 1360 1410 1275
0075 0946 0909 0912
0081 1069 0951 0930
0093 0804 0530 0617
Correlation weights of the N3p5 values
H000 0459 0318 0424
H001 0812 0723 1001
H002 0785 0750 1032
H003 1469 1696 1976
H004 1349 1561 1836
H005 2940 3660 3834
H006 3006 3823 4008
H007 5072 6495 6688
H008 4633 5961 6215
H009 2246 2880 3039
H010 0068 0018 0028
Table 6 Correlation weights for the calculation of D(ao1EC)
UnauthenticatedDownload Date | 82319 947 PM
EA Castro et al Central European Journal of Chemistry 2(3) 2004 500ndash523 513
Probe 1 Probe 2 Probe 3
Correlation weights of the ak values
H 1440 1230 0975
C 1076 0974 1113
Cl 0953 1128 1100
Correlation weights of the NNC values
0110 1353 0926 0929
0320 1188 1025 0988
0321 1067 1051 1200
0330 1663 0760 1051
Correlation weights of the NCl values
H000 1368 0963 0997
H001 1197 0926 0974
H002 1073 0900 0950
H003 1180 0950 0975
H004 0996 0900 0938
H005 1351 1025 1025
H006 1218 0999 1000
H007 1443 1073 1050
H008 1379 1071 1037
H009 0980 0964 0950
H010 0623 0855 0878
Table 7 Correlation weights for the calculation of D(aNNC)
UnauthenticatedDownload Date | 82319 947 PM
514 EA Castro et al Central European Journal of Chemistry 2(3) 2004 500ndash523
n() Molecule D(a0EC) log Sw Eq (5) Residue
- biphenyl 119473 -431 -429 -0023 4-monochlorobiphenyl 119128 -520 -519 -0018 24rsquo-dichlorobiphenyl 118818 -528 -599 07111 33rsquo-dichlorobiphenyl 118818 -580 -599 01912 34-dichlorobiphenyl 118818 -639 -599 -04015 44rsquo-dichlorobiphenyl 118818 -656 -599 -05718 22rsquo5-trichlorobiphenyl 118654 -602 -642 04031 24rsquo5-trichlorobiphenyl 118654 -625 -642 01737 344rsquo-trichlorobiphenyl 118654 -706 -642 -06444 22rsquo35rsquo-tetrachlorobiphenyl 118295 -647 -735 08852 22rsquo55rsquo-tetrachlorobiphenyl 118295 -700 -735 03566 23rsquo44rsquo-tetrachlorobiphenyl 118295 -668 -735 06775 244rsquo6-tetrachlorobiphenyl 118295 -694 -735 04177 33rsquo44rsquo-tetrachlorobiphenyl 118295 -853 -735 -11880 33rsquo55rsquo-tetrachlorobiphenyl 118295 -854 -735 -11983 22rsquo33rsquo5-pentachlorobiphenyl 118300 -696 -734 03886 22rsquo345-pentachlorobiphenyl 118300 -721 -734 01387 22rsquo345rsquo-pentachlorobiphenyl 118300 -791 -734 -05788 22rsquo346-pentachlorobiphenyl 118300 -743 -734 -009101 22rsquo455rsquo-pentachlorobiphenyl 118300 -733 -734 001104 22rsquo466rsquo-pentachlorobiphenyl 118300 -732 -734 002118 23rsquo44rsquo5-pentachlorobiphenyl 118300 -739 -734 -005128 22rsquo33rsquo44rsquo-hexachlorobiphenyl 117976 -901 -818 -083129 22rsquo33rsquo45-hexachlorobiphenyl 117976 -807 -818 011138 22rsquo344rsquo5rsquo-hexachlorobiphenyl 117976 -832 -818 -014151 22rsquo355rsquo6-hexachlorobiphenyl 117976 -742 -818 076183 22rsquo344rsquo5rsquo6-heptachlorobiphenyl 117893 -792 -840 048187 22rsquo34rsquo55rsquo6-heptachlorobiphenyl 117893 -894 -840 -054202 22rsquo33rsquo55rsquo66rsquo-octachlorobiphenyl 117608 -915 -914 -001208 22rsquo33rsquo455rsquo66rsquo-nonachlorobiphenyl 117124 -1041 -1040 -001209 decachlorobiphenyl 116657 -1162 -1161 -001
Average absolute deviation = 038() IUPAC no
Table 8a Modeling of the PCBs solubility with Eq (5) based on D(a0EC) - training set
UnauthenticatedDownload Date | 82319 947 PM
EA Castro et al Central European Journal of Chemistry 2(3) 2004 500ndash523 515
n Molecule D(a0EC) log Sw Eq (5) Residue
1 2-monochlorobiphenyl 119128 -454 -519 0654 22rsquo-dichlorobiphenyl 118818 -527 -599 07210 26-dichlorobiphenyl 118818 -521 -599 07822 234rsquo-trichlorobiphenyl 118654 -626 -642 01624 236-trichlorobiphenyl 118654 -629 -642 01326 23rsquo5-trichlorobiphenyl 118654 -601 -642 04128 244rsquo-trichlorobiphenyl 118654 -621 -642 02129 245-trichlorobiphenyl 118654 -627 -642 01530 246-trichlorobiphenyl 118654 -614 -642 02833 2rsquo34-trichlorobiphenyl 118654 -629 -642 01340 22rsquo33rsquo-tetrachlorobiphenyl 118295 -728 -735 00747 22rsquo44rsquo-tetrachlorobiphenyl 118295 -651 -735 08449 22rsquo45rsquo-tetrachlorobiphenyl 118295 -657 -735 07853 22rsquo56rsquo-tetrachlorobiphenyl 118295 -708 -735 02754 22rsquo66rsquo-tetrachlorobiphenyl 118295 -721 -735 01461 2345-tetrachlorobiphenyl 118295 -716 -735 01970 23rsquo4rsquo5-tetrachlorobiphenyl 118295 -725 -735 01082 22rsquo33rsquo4-pentachlorobipheny 118300 -705 -734 029116 23456-pentachlorobiphenyl 118300 -792 -734 -058134 22rsquo33rsquo56-hexachlorobiphenyl 117976 -860 -818 -042136 22rsquo33rsquo66rsquo-hexachlorobiphenyl 117976 -865 -818 -047141 22rsquo3455rsquo-hexachlorobiphenyl 117976 -768 -818 050153 22rsquo44rsquo55rsquo-hexachlorobiphenyl 117976 -856 -818 -038155 22rsquo44rsquo66rsquo-hexachlorobiphenyl 117976 -871 -818 -053156 233rsquo44rsquo5-hexachlorobiphenyl 117976 -782 -818 036158 233rsquo44rsquo6-hexachlorobiphenyl 117976 -766 -818 052171 22rsquo33rsquo44rsquo6-heptachlorobiphenyl 117893 -830 -840 010185 22rsquo3455rsquo6-heptachlorobiphenyl 117893 -846 -840 -006194 22rsquo33rsquo44rsquo55rsquo-octachlorobiphenyl 117608 -916 -914 -002206 22rsquo33rsquo44rsquo55rsquo6-nonachlorobiphenyl 117124 -1026 -1040 014
Average absolute deviation = 035
Table 8b Modeling of the PCBs solubility with Eq (5) based on D(a0EC) - test set
UnauthenticatedDownload Date | 82319 947 PM
516 EA Castro et al Central European Journal of Chemistry 2(3) 2004 500ndash523
n Molecule D(a1EC) log Sw Eq (6) Residue
- biphenyl 65891 -431 -428 -0033 4-monochlorobiphenyl 65406 -520 -519 -0018 24rsquo-dichlorobiphenyl 64978 -528 -599 07111 33rsquo-dichlorobiphenyl 64978 -580 -599 01912 34-dichlorobiphenyl 64978 -639 -599 -04015 44rsquo-dichlorobiphenyl 64978 -656 -599 -04318 22rsquo5-trichlorobiphenyl 64748 -602 -642 04031 24rsquo5-trichlorobiphenyl 64748 -625 -642 01737 344rsquo-trichlorobiphenyl 64748 -706 -642 -06444 22rsquo35rsquo-tetrachlorobiphenyl 64261 -647 -733 08652 22rsquo55rsquo-tetrachlorobiphenyl 64261 -700 -733 03366 23rsquo44rsquo-tetrachlorobiphenyl 64261 -668 -733 06575 244rsquo6-tetrachlorobiphenyl 64261 -694 -733 03977 33rsquo44rsquo-tetrachlorobiphenyl 64261 -853 -733 -12080 33rsquo55rsquo-tetrachlorobiphenyl 64261 -854 -733 -12183 22rsquo33rsquo5-pentachlorobiphenyl 64258 -696 -734 03886 22rsquo345-pentachlorobiphenyl 64258 -721 -734 01387 22rsquo345rsquo-pentachlorobiphenyl 64258 -791 -734 -05788 22rsquo346-pentachlorobiphenyl 64258 -743 -734 -009101 22rsquo455rsquo-pentachlorobiphenyl 64258 -733 -734 001104 22rsquo466rsquo-pentachlorobiphenyl 64258 -732 -734 002118 23rsquo44rsquo5-pentachlorobiphenyl 64258 -739 -734 -005128 22rsquo33rsquo44rsquo-hexachlorobiphenyl 63802 -901 -819 -082129 22rsquo33rsquo45-hexachlorobiphenyl 63802 -807 -819 012138 22rsquo344rsquo5rsquo-hexachlorobiphenyl 63802 -832 -819 -013151 22rsquo355rsquo6-hexachlorobiphenyl 63802 -742 -819 077183 22rsquo344rsquo5rsquo6-heptachlorobiphenyl 63682 -792 -842 050187 22rsquo34rsquo55rsquo6-heptachlorobiphenyl 63682 -894 -842 -052202 22rsquo33rsquo55rsquo66rsquo-octachlorobiphenyl 63295 -915 -914 -001208 22rsquo33rsquo455rsquo66rsquo-nonachlorobiphenyl 62630 -1041 -1038 -003209 decachlorobiphenyl 61980 -1162 -1160 -002
Average absolute deviation = 038
Table 9a Modeling of the PCBs solubility with Eq (6) based on D(a1EC) - training set
UnauthenticatedDownload Date | 82319 947 PM
EA Castro et al Central European Journal of Chemistry 2(3) 2004 500ndash523 517
n Molecule D(a1EC) log Sw Eq (6) Residue
1 2-monochlorobiphenyl 65406 -454 -519 0654 22rsquo-dichlorobiphenyl 64978 -527 -599 07210 26-dichlorobiphenyl 64978 -521 -599 07822 234rsquo-trichlorobiphenyl 64748 -626 -642 01624 236-trichlorobiphenyl 64748 -629 -642 01326 23rsquo5-trichlorobiphenyl 64748 -601 -642 04128 244rsquo-trichlorobiphenyl 64748 -621 -642 02129 245-trichlorobiphenyl 64748 -627 -642 01530 246-trichlorobiphenyl 64748 -614 -642 02833 2rsquo34-trichlorobiphenyl 64748 -629 -642 01340 22rsquo33rsquo-tetrachlorobiphenyl 64261 -728 -733 00547 22rsquo44rsquo-tetrachlorobiphenyl 64261 -651 -733 08249 22rsquo45rsquo-tetrachlorobiphenyl 64261 -657 -733 07653 22rsquo56rsquo-tetrachlorobiphenyl 64261 -708 -733 02554 22rsquo66rsquo-tetrachlorobiphenyl 64261 -721 -733 01261 2345-tetrachlorobiphenyl 64261 -716 -733 01770 23rsquo4rsquo5-tetrachlorobiphenyl 64261 -725 -734 00982 22rsquo33rsquo4-pentachlorobiphenyl 64258 -705 -734 029116 23456-pentachlorobiphenyl 64258 -792 -734 -058134 22rsquo33rsquo56-hexachlorobiphenyl 63802 -860 -819 -041136 22rsquo33rsquo66rsquo-hexachlorobiphenyl 63802 -865 -819 -046141 22rsquo3455rsquo-hexachlorobiphenyl 63802 -768 -819 051153 22rsquo44rsquo55rsquo-hexachlorobiphenyl 63802 -856 -819 -037155 22rsquo44rsquo66rsquo-hexachlorobiphenyl 63802 -871 -819 -052156 233rsquo44rsquo5-hexachlorobiphenyl 63802 -782 -819 037158 233rsquo44rsquo6-hexachlorobiphenyl 63802 -766 -819 053171 22rsquo33rsquo44rsquo6-heptachlorobiphenyl 63682 -830 -842 012185 22rsquo3455rsquo6-heptachlorobiphenyl 63682 -846 -842 -004194 22rsquo33rsquo44rsquo55rsquo-octachlorobiphenyl 63295 -916 -914 -002206 22rsquo33rsquo44rsquo55rsquo6-nonachlorobiphenyl 62630 -1026 -1038 012
Average absolute deviation = 033
Table 9b Modeling of the PCBs solubility with Eq (6) based on D(a1EC) - test set
UnauthenticatedDownload Date | 82319 947 PM
518 EA Castro et al Central European Journal of Chemistry 2(3) 2004 500ndash523
n Molecule D(ao0EC) log Sw Eq (7) Residue
- biphenyl 138911 -431 -431 0003 4-monochlorobiphenyl 137273 -520 -519 -0018 24rsquo-dichlorobiphenyl 135764 -528 -600 07211 33rsquo-dichlorobiphenyl 135764 -580 -600 02012 34-dichlorobiphenyl 135764 -639 -600 -03915 44rsquo-dichlorobiphenyl 135764 -656 -600 -05618 22rsquo5-trichlorobiphenyl 134963 -602 -643 04131 24rsquo5-trichlorobiphenyl 134963 -625 -643 01837 344rsquo-trichlorobiphenyl 134963 -706 -643 -06344 22rsquo35rsquo-tetrachlorobiphenyl 133260 -647 -735 08852 22rsquo55rsquo-tetrachlorobiphenyl 133260 -700 -735 03566 23rsquo44rsquo-tetrachlorobiphenyl 133260 -668 -735 06775 244rsquo6-tetrachlorobiphenyl 133260 -694 -735 04177 33rsquo44rsquo-tetrachlorobiphenyl 133260 -853 -735 -11880 33rsquo55rsquo-tetrachlorobiphenyl 133260 -854 -735 -11983 22rsquo33rsquo5-pentachlorobiphenyl 133252 -696 -735 03986 22rsquo345-pentachlorobiphenyl 133252 -721 -735 01487 22rsquo345rsquo-pentachlorobiphenyl 133252 -791 -735 -05688 22rsquo346-pentachlorobiphenyl 133252 -743 -735 -008101 22rsquo455rsquo-pentachlorobiphenyl 133252 -733 -735 002104 22rsquo466rsquo-pentachlorobiphenyl 133252 -732 -735 003118 23rsquo44rsquo5-pentachlorobiphenyl 133252 -739 -735 -004128 22rsquo33rsquo44rsquo-hexachlorobiphenyl 131692 -901 -819 -082129 22rsquo33rsquo45-hexachlorobiphenyl 131692 -807 -819 012138 22rsquo344rsquo5rsquo-hexachlorobiphenyl 131692 -832 -819 -013151 22rsquo355rsquo6-hexachlorobiphenyl 131692 -742 -819 077183 22rsquo344rsquo5rsquo6-heptachlorobiphenyl 131261 -792 -843 051187 22rsquo34rsquo55rsquo6-heptachlorobiphenyl 131261 -894 -843 -051202 22rsquo33rsquo55rsquo66rsquo-octachlorobiphenyl 129924 -915 -915 000208 22rsquo33rsquo455rsquo66rsquo-nonachlorobiphenyl 127599 -1041 -1040 -001209 decachlorobiphenyl 125352 -1162 -1161 -001
Average absolute deviation = 038
Table 10a Modeling of the PCBs solubility with Eq (7) based on D(ao0EC) - training set
UnauthenticatedDownload Date | 82319 947 PM
EA Castro et al Central European Journal of Chemistry 2(3) 2004 500ndash523 519
n Molecule D(ao0EC) log Sw Eq (7) Residue
1 2-monochlorobiphenyl 137273 -454 -519 0654 22rsquo-dichlorobiphenyl 135764 -527 -600 07310 26-dichlorobiphenyl 135764 -521 -600 07922 234rsquo-trichlorobiphenyl 134963 -626 -643 01724 236-trichlorobiphenyl 134963 -629 -643 01426 23rsquo5-trichlorobiphenyl 134963 -601 -643 04228 244rsquo-trichlorobiphenyl 134963 -621 -643 02229 245-trichlorobiphenyl 134963 -627 -643 01630 246-trichlorobiphenyl 134963 -614 -643 02933 2rsquo34-trichlorobiphenyl 134963 -629 -643 01440 22rsquo33rsquo-tetrachlorobiphenyl 133260 -728 -735 00747 22rsquo44rsquo-tetrachlorobiphenyl 133260 -651 -735 08449 22rsquo45rsquo-tetrachlorobiphenyl 133260 -657 -735 07853 22rsquo56rsquo-tetrachlorobiphenyl 133260 -708 -735 02754 22rsquo66rsquo-tetrachlorobiphenyl 133260 -721 -735 01461 2345-tetrachlorobiphenyl 133260 -716 -735 01970 23rsquo4rsquo5-tetrachlorobiphenyl 133260 -725 -735 01082 22rsquo33rsquo4-pentachlorobiphenyl 133252 -705 -735 030116 23456-pentachlorobiphenyl 133252 -792 -735 -057134 22rsquo33rsquo56-hexachlorobiphenyl 131692 -860 -819 -041136 22rsquo33rsquo66rsquo-hexachlorobiphenyl 131692 -865 -819 -046141 22rsquo3455rsquo-hexachlorobiphenyl 131692 -768 -819 051153 22rsquo44rsquo55rsquo-hexachlorobiphenyl 131692 -856 -819 -037155 22rsquo44rsquo66rsquo-hexachlorobiphenyl 131692 -871 -819 -052156 233rsquo44rsquo5-hexachlorobiphenyl 131692 -782 -819 037158 233rsquo44rsquo6-hexachlorobiphenyl 131692 -766 -819 053171 22rsquo33rsquo44rsquo6-heptachlorobiphenyl 131261 -830 -843 013185 22rsquo3455rsquo6-heptachlorobiphenyl 131261 -846 -843 -003194 22rsquo33rsquo44rsquo55rsquo-octachlorobiphenyl 129924 -916 -915 -001206 22rsquo33rsquo44rsquo55rsquo6-nonachlorobiphenyl 127599 -1026 -1040 014
Average absolute deviation = 035
Table 10b Modeling of the PCBs solubility with Eq (7) based on D(ao0EC) - test set
UnauthenticatedDownload Date | 82319 947 PM
520 EA Castro et al Central European Journal of Chemistry 2(3) 2004 500ndash523
n Molecule D(ao1EC) log Sw Eq(8) Residue
- biphenyl 210491 -431 -430 -0013 4-monochlorobiphenyl 207973 -520 -519 -0018 24rsquo-dichlorobiphenyl 206194 -528 -582 05411 33rsquo-dichlorobiphenyl 206185 -580 -583 00312 34-dichlorobiphenyl 205306 -639 -614 -02515 44rsquo-dichlorobiphenyl 205075 -656 -622 -03418 22rsquo5-trichlorobiphenyl 205681 -602 -601 -00131 24rsquo5-trichlorobiphenyl 204562 -625 -640 01537 344rsquo-trichlorobiphenyl 203119 -706 -691 -01544 22rsquo35rsquo-tetrachlorobiphenyl 202897 -647 -699 05252 22rsquo55rsquo-tetrachlorobiphenyl 203245 -700 -687 -01366 23rsquo44rsquo-tetrachlorobiphenyl 201085 -668 -764 09675 244rsquo6-tetrachlorobiphenyl 201889 -694 -735 04177 33rsquo44rsquo-tetrachlorobiphenyl 200359 -853 -789 -06480 33rsquo55rsquo-tetrachlorobiphenyl 201793 -854 -738 -1168 22rsquo33rsquo5-pentachlorobiphenyl 201662 -696 -743 04786 22rsquo345-pentachlorobiphenyl 202421 -721 -716 -00587 22rsquo345rsquo-pentachlorobiphenyl 202019 -791 -730 -06188 22rsquo346-pentachlorobiphenyl 202499 -743 -713 -030101 22rsquo455rsquo-pentachlorobiphenyl 201479 -733 -750 017104 22rsquo466rsquo-pentachlorobiphenyl 202925 -732 -698 -034118 23rsquo44rsquo5-pentachlorobiphenyl 200036 -739 -801 062128 22rsquo33rsquo44rsquo-hexachlorobiphenyl 199268 -901 -828 -073129 22rsquo33rsquo45-hexachlorobiphenyl 199823 -807 -808 001138 22rsquo344rsquo5rsquo-hexachlorobiphenyl 198728 -832 -847 015151 22rsquo355rsquo6-hexachlorobiphenyl 200054 -742 -800 058183 22rsquo344rsquo5rsquo6-heptachlorobiphenyl 198958 -792 -839 047187 22rsquo34rsquo55rsquo6-heptachlorobiphenyl 198763 -894 -846 -048202 22rsquo33rsquo55rsquo66rsquo-octachlorobiphenyl 196833 -915 -914 -001208 22rsquo33rsquo455rsquo66rsquo-nonachlorobiphenyl 193267 -1041 -1041 000209 decachlorobiphenyl 189910 -1162 -1160 -002
Average absolute deviation = 033
Table 11a Modeling of the PCBs solubility with Eq (8) based on D(ao1EC) - training set
UnauthenticatedDownload Date | 82319 947 PM
EA Castro et al Central European Journal of Chemistry 2(3) 2004 500ndash523 521
n Molecule D(ao1EC) log Sw Eq(8) Residue
1 2-monochlorobiphenyl 209092 -454 -480 0264 22rsquo-dichlorobiphenyl 207313 -527 -543 01610 26-dichlorobiphenyl 207391 -521 -540 01922 234rsquo-trichlorobiphenyl 204214 -626 -653 02724 236-trichlorobiphenyl 205411 -629 -610 -01926 23rsquo5-trichlorobiphenyl 205117 -601 -621 02028 244rsquo-trichlorobiphenyl 203845 -621 -666 04529 245-trichlorobiphenyl 204076 -627 -657 03030 246-trichlorobiphenyl 204880 -614 -629 01533 2rsquo34-trichlorobiphenyl 204238 -629 -652 02340 22rsquo33rsquo-tetrachlorobiphenyl 202549 -728 -712 -01647 22rsquo44rsquo-tetrachlorobiphenyl 200359 -651 -789 13849 22rsquo45rsquo-tetrachlorobiphenyl 202528 -657 -712 05553 22rsquo56rsquo-tetrachlorobiphenyl 203887 -708 -664 -04454 22rsquo66rsquo-tetrachlorobiphenyl 204529 -721 -641 -08061 2345-tetrachlorobiphenyl 202582 -716 -710 -00670 23rsquo4rsquo5-tetrachlorobiphenyl 201802 -725 -738 01382 22rsquo33rsquo4-pentachlorobiphenyl 201671 -705 -743 038116 23456-pentachlorobiphenyl 202877 -792 -700 -092134 22rsquo33rsquo56-hexachlorobiphenyl 199706 -860 -812 -048136 22rsquo33rsquo66rsquo-hexachlorobiphenyl 200858 -865 -772 -093141 22rsquo3455rsquo-hexachlorobiphenyl 200171 -768 -796 028153 22rsquo44rsquo55rsquo-hexachlorobiphenyl 198188 -856 -866 010155 22rsquo44rsquo66rsquo-hexachlorobiphenyl 199796 -871 -809 -062156 233rsquo44rsquo5-hexachlorobiphenyl 198728 -782 -847 065158 233rsquo44rsquo6-hexachlorobiphenyl 198806 -766 -844 078171 22rsquo33rsquo44rsquo6-heptachlorobiphenyl 199498 -830 -820 -010185 22rsquo3455rsquo6-heptachlorobiphenyl 200941 -846 -769 -077194 22rsquo33rsquo44rsquo55rsquo-octachlorobiphenyl 197067 -916 -906 -010206 22rsquo33rsquo44rsquo55rsquo6-nonachlorobiphenyl 193384 -1026 -1037 011
Average absolute deviation = 040
Table 11b Modeling of the PCBs solubility with Eq (8) based on D(ao1EC) - test set
UnauthenticatedDownload Date | 82319 947 PM
522 EA Castro et al Central European Journal of Chemistry 2(3) 2004 500ndash523
n Molecule D(aNNC) log Sw Eq (9) Residue
- biphenyl 56206 -431 -433 0023 4-monochlorobiphenyl 55669 -520 -523 0038 24rsquo-dichlorobiphenyl 55179 -528 -604 07611 33rsquo-dichlorobiphenyl 55179 -580 -604 02412 34-dichlorobiphenyl 55179 -639 -604 -03515 44rsquo-dichlorobiphenyl 55179 -656 -604 -05218 22rsquo5-trichlorobiphenyl 54920 -602 -647 04531 24rsquo5-trichlorobiphenyl 54920 -625 -647 02237 344rsquo-trichlorobiphenyl 54920 -706 -647 -05944 22rsquo35rsquo-tetrachlorobiphenyl 54370 -647 -738 09152 22rsquo55rsquo-tetrachlorobiphenyl 54370 -700 -738 03866 23rsquo44rsquo-tetrachlorobiphenyl 54370 -668 -738 07075 244rsquo6-tetrachlorobiphenyl 54370 -694 -738 04477 33rsquo44rsquo-tetrachlorobiphenyl 54370 -853 -738 -11580 33rsquo55rsquo-tetrachlorobiphenyl 54370 -854 -738 -11683 22rsquo33rsquo5-pentachlorobiphenyl 54359 -696 -740 04486 22rsquo345-pentachlorobiphenyl 54359 -721 -740 01987 22rsquo345rsquo-pentachlorobiphenyl 54359 -791 -740 -05188 22rsquo346-pentachlorobiphenyl 54359 -743 -740 -003101 22rsquo455rsquo-pentachlorobiphenyl 54359 -733 -740 007104 22rsquo466rsquo-pentachlorobiphenyl 54359 -732 -740 008118 23rsquo44rsquo5-pentachlorobiphenyl 54359 -739 -740 001128 22rsquo33rsquo44rsquo-hexachlorobiphenyl 53860 -901 -823 -078129 22rsquo33rsquo45-hexachlorobiphenyl 53860 -807 -823 016138 22rsquo344rsquo5rsquo-hexachlorobiphenyl 53860 -832 -823 -009151 22rsquo355rsquo6-hexachlorobiphenyl 53860 -742 -823 081183 22rsquo344rsquo5rsquo6-heptachlorobiphenyl 53719 -792 -846 054187 22rsquo34rsquo55rsquo6-heptachlorobiphenyl 53719 -894 -846 -048202 22rsquo33rsquo55rsquo66rsquo-octachlorobiphenyl 53289 -915 -917 002208 22rsquo33rsquo455rsquo66rsquo-nonachlorobiphenyl 52524 -1041 -1044 003209 decachlorobiphenyl 51801 -1162 -1164 002
Average absolute deviation = 039
Table 12a Model of the PCBs solubility with Eq (9) based on D(aNNC) - training set
UnauthenticatedDownload Date | 82319 947 PM
EA Castro et al Central European Journal of Chemistry 2(3) 2004 500ndash523 523
n Molecule D(aNNC) log Sw Eq (9) Residue
1 2-monochlorobiphenyl 55669 -454 -523 0694 22rsquo-dichlorobiphenyl 55179 -527 -604 07710 26-dichlorobiphenyl 55179 -521 -604 08322 234rsquo-trichlorobiphenyl 54920 -626 -647 02124 236-trichlorobiphenyl 54920 -629 -647 01826 23rsquo5-trichlorobiphenyl 54920 -601 -647 04628 244rsquo-trichlorobiphenyl 54920 -621 -647 02629 245-trichlorobiphenyl 54920 -627 -647 02030 246-trichlorobiphenyl 54920 -614 -647 03333 2rsquo34-trichlorobiphenyl 54920 -629 -647 01840 22rsquo33rsquo-tetrachlorobiphenyl 54370 -728 -738 01047 22rsquo44rsquo-tetrachlorobiphenyl 54370 -651 -738 08749 22rsquo45rsquo-tetrachlorobiphenyl 54370 -657 -738 08153 22rsquo56rsquo-tetrachlorobiphenyl 54370 -708 -738 03054 22rsquo66rsquo-tetrachlorobiphenyl 54370 -721 -738 01761 2345-tetrachlorobiphenyl 54370 -716 -738 02270 23rsquo4rsquo5-tetrachlorobiphenyl 54370 -725 -738 01382 22rsquo33rsquo4-pentachlorobiphenyl 54359 -705 -740 035116 23456-pentachlorobiphenyl 54359 -792 -740 -052134 22rsquo33rsquo56-hexachlorobiphenyl 53860 -860 -823 -037136 22rsquo33rsquo66rsquo-hexachlorobiphenyl 53860 -865 -823 -042141 22rsquo3455rsquo-hexachlorobiphenyl 53860 -768 -823 055153 22rsquo44rsquo55rsquo-hexachlorobiphenyl 53860 -856 -823 -033155 22rsquo44rsquo66rsquo-hexachlorobiphenyl 53860 -871 -823 -048156 233rsquo44rsquo5-hexachlorobiphenyl 53860 -782 -823 041158 233rsquo44rsquo6-hexachlorobiphenyl 53860 -766 -823 057171 22rsquo33rsquo44rsquo6-heptachlorobiphenyl 53719 -830 -846 016185 22rsquo3455rsquo6-heptachlorobiphenyl 53719 -846 -846 000194 22rsquo33rsquo44rsquo55rsquo-octachlorobiphenyl 53289 -916 -917 001206 22rsquo33rsquo44rsquo55rsquo6-nonachlorobiphenyl 52524 -1026 -1044 018
Average absolute deviation = 037
Table 12b Model of the PCBs solubility with Eq (9) based on D(aNNC) - test set
UnauthenticatedDownload Date | 82319 947 PM
502 EA Castro et al Central European Journal of Chemistry 2(3) 2004 500ndash523
2 Method
The modeling of the Sw of PCBs was based on the optimization of the correlation weights
of graph invariants in the Labeled Hydrogen-Filled Graph (LHFG) and in the Graph
of Atomic Orbitals (GAO) versions Since the methodological principles and specific
formulae have been presented elsewhere [16-24] it is not necessary to introduce them
again
The molecular descriptors are defined as
D(a LI) =Xk
CW (ak) +Xk
CW (LIk) (1)
D(ao LI) =Xk
CW (aok) +Xk
CW (LIk) (2)
where CW is the correlation weight ak is a chemical element that is image of the k-th
vertex in the LHFG aok is the atomic orbital that is the image of the k-th vertex in the
GAO LIk is some numerical local invariant of LHFG or GAO As local invariants (ieLIs)
we have chosen the Morgan extended connectivity of zero (0EC) and first (1EC) order in
the LHFG and also in the GAO nearest neighboring codes (NNC) in the LHFG
The Sw of 61 PCBs have been reported in the literature [7 8] This molecular set has
been chosen by Puri et al [12] to develop three-dimensional quantitative-structure-property
relationship (3D-QSPR) models for prediction of enthalpies of fusion and their application
to estimates of enthalpies of sublimation and Sw and we have selected this set of PCBs
to be able to make a direct comparison of our predictions with previous results
We have chosen two calculation strategies to report results
(a) We have made calculations on the whole molecular set of PCBs (ie 61 molecules)
(b) We have divided the complete molecular set into two partial sets a training set (31
molecules) and a test set (30 molecules) The regression models were determined
according to the training set and true predictions were made for the molecules
belonging to the test set
Since in principle the partition is arbitrary we have tried several choices in order to
determine the dependence of final results on such partitions However we have found
that final results are nearly independent of the chosen partition so that we report results
for a typical choice Tables 8-12 list the composition of each partial sets
3 Results and discussion
As it is usual in these kind of calculations we have tested more than one numerical probe
In order to reach internal consistency we have tried three different probes to test some
possible dependencies on a particular one
In Table 1 we present results of OCWLI based on local graph invariants in the
LHFGs and in the GAO From the results shown in Table 1 one can see that results
are independent of the probes for each variable so that they are internally consistent
Statistical characteristics are nearly the same in the five cases presented here Such aUnauthenticatedDownload Date | 82319 947 PM
EA Castro et al Central European Journal of Chemistry 2(3) 2004 500ndash523 503
situation is most likely due to the great similarity among molecular structures under
consideration In other words descriptors calculated with the CWs often have equal
numerical values Under such circumstances taking into account the global
graph invariants becomes a reasonable concept of modeling for this molecular set The
optimization of correlation weights of the mentioned local invariants together with the
number of chlorine atoms that are present in the LHFG of a PCB (denoted as NCl) and
the number of 3p5 orbitals which are present in the GAO of a PCB (denoted as N3p5)
may be considered one of the possible ways of defining local and global optimization
scheme in the QSPR modeling In other words the QSPR analysis of PCBs descriptors
are calculated as
D(a LI) =
(Xk
CW (ak) +Xk
CW (LIk)
)+ CW (NCl) (3)
D(ao LI) =
(Xk
CW (aok) +Xk
CW (LIk)
)+ CW (N3p5) (4)
Results derived from the calculation with Eqs (3)-(4) are presented in Table 2 One can
see that statistical characteristics of models displayed in Table 2 are better than those
ones given in Table 1 Final results are also nearly independent of the chosen probe as
seen with data analyzed in Table 1
Correlation weights for calculating D(aLI) of Eqs (3)-(4) are presented in Tables 3-7
The results derived from the calculation the Sw of the PCBs with the optimized fitting
linear polynomials are shown in Tables 8-12
LogSw = 2599D(a 0EC)minus 3148 (5)
LogSw = 1870D(a 1EC)minus 1275 (6)
LogSw = 05388D(ao 0EC)minus 7915 (7)
LogSw = 03547D(ao 1EC)minus 7896 (8)
LogSw = 1659D(a NNC)minus 9758 (9)
The analysis of data shows satisfactory agreement among experimental and theoretical
predictions of Sw Particularly notable are the lower absolute average deviations for the
test set save the predictions derived from Eq (11) (033 vs 040) of Ref 12 In fact
although differences are not spectacular (ie 038 vs 035 (twice) 038 vs 033 and 039
vs 037) they are significant Large deviations are scarce and they amount to around
16 (for example molecules 14 and 15 in Tables 8 9 and 12 (training set) molecule 12
in Table 11 (test set)) Once again we found a good predictive capability in the fitting
equations since in one case (molecule 12 Table 11) the deviation is rather large for a
member of the test set In order to judge the suitably of these findings we must take into
account that results for test sets are true predictions and not the outcome of numerical
fittings
The comparison with previous results [12] for this molecular set shows the relative
merits of the present approach In fact the average absolute deviation obtained by PuriUnauthenticatedDownload Date | 82319 947 PM
504 EA Castro et al Central European Journal of Chemistry 2(3) 2004 500ndash523
et al was 032 (see Table 6 in Ref 12) which is smaller than the present results However
since the authors did not divide the total molecular set into a training and a test set the
solubilities calculated from their calculation of fusion enthalpies are not true predictions
as are the results of this work
4 Conclusion
The optimization of correlation weights of local and global graph invariants in the LHFG
andor GAO approaches may be considered a reasonably good tool to predict the Sw of
the PCBs for the molecular set under consideration in the present study The relative
deviations are relatively low and true predictions are satisfactory In fact from a general
viewpoint the average absolute deviations are rather small and in only one case have
we found a relatively large deviation for a member of the test set We conclude that
the present approach based on the optimization of correlation weights of local and global
graph invariants is a suitable way of predicting Sw of PCBs This finding is in line with our
previous findings about these special kinds of molecular descriptors Global descriptors
appear to be better variables than local ones in calculating Sw of this particular set of
PCBs
Acknowledgment
Authors thanks valuable comments made by two anonymous referees which have been
very helpful to improve the final version of this article
References
[1] F Wania and D Mackay ldquoGlobal Fractionation and Cold Condensation of LowVolatility Organochlorine Compounds in Polar Regionsrdquo AMBIO Vol 22 (1993)pp 10ndash18
[2] Agency for Toxic Substances and Disease Registry (ATSDR) 1993 ToxicologicalProfile for Selected PCBs Atlanta US Public Health Service US Department ofHealth and Human Services
[3] JD McKinney and CL Waller ldquoPolychlorinated Biphenyls as Hormonally ActiveStructural Analoguesrdquo Environ Health Perspect Vol 102 (1994) pp 290ndash297
[4] A Brouwer MP Longnecker LS Birnbaum J Cogliano P Kostyniak J MooreS Schantz and G Winneke ldquoCharacterization of Potential Endocrine-Related HealthEffects at Low-Dose Levels of Expopsure to PCBsldquo Environ Health Perspect Vol107 (1999) pp 639ndash649
[5] US Environmental Protection Agency 1994 Integrated Risk Information System(IRIS) on PCBs Cincinnati OH Environmental Criteria and Assesment OfficeOffice of Health and Environmental Assessment Office of Research and Development
[6] US Environmental Protection Agency 1996 PCBs Cancer Dose-ResponseAssessment and Application to Environmental Mixtures Report EPA 600P-96002FUnauthenticated
Download Date | 82319 947 PM
EA Castro et al Central European Journal of Chemistry 2(3) 2004 500ndash523 505
[7] P Ruelle and UW Kesserling ldquoAqueous Solubility Prediction of EnvironmentallyImportant Chemicals from the Mobile Order Thermodynamicrdquo Chemosphere Vol34 (1997) pp 275ndash298
[8] P Ruelle A Cuendet and UW Kesselring ldquoHydrophobic and Solvation Effects onthe Solubility of Hydroxysteroids in Various Solvents Quantitative and QualitativeAssessment by Application of the Mobile Order and Disorder Theoryrdquo PerspectiveDrug Discovery Design Vol 18 (2000) pp 61ndash112 and references herein
[9] WJ Doucette and AW Andren ldquoEstimation of OctanolWater PartitionCoefficients Evaluation of Six Methods for Highly Hydrophobic AromaticHydrocarbonsldquo Chemosphere Vol 17 (1988) pp 345ndash359
[10] R Kuhne R-U Ebert F Kleint G Schmidt and G Schuurmann ldquoGroupContribution Methods to Estimate Water Solubility of Organic ChemicalsrdquoChemosphere Vol30 (1995) pp 2061ndash2077
[11] TT Blair E Gifford WE Acree Jr and C-C Tsai ldquoQuantitativeStructure-Property Relationships for Aqueous Solubilities of Halogenated AromaticCompoundsrdquo Phys Chem Liq Vol 24 (1992) pp 137ndash160
[12] S Puri JS Chickos and WJ Welsh ldquoThree-Dimensional Quantitative Structurendash Property Relationship (3D-QSPR) Models for Prediction of ThermodynamicProperties of Polychlorinated Biphenyls (PCBs) Enthalpies of Fusion and TheirApplication to Estimates of Enthalpies of Sublimation and Aqueous Solubilitiesrdquo JChem Inf Comput Sci Vol 43 (2003) pp 55ndash62
[13] RD Cramer III DE Patterson and JE Bunce ldquoComparative Molecular FieldAnalysis (CoMFA) 1 Effect of Shape on Binding of Steroids to Carriers ProteinsrdquoJ Am Chem Soc Vol 110 (1988) pp 5959ndash5967
[14] G Klebe ldquoStructural Alignment of Moleculesldquo In H Kubinyi(Ed) 3D-QSAR inDrug Design ESCOM Leiden 1993 pp 173ndash199
[15] TI Oprea and CL Waller ldquoTheoretical and Practical Aspects of Three DimensionalQuantitative Structure-Activity Relationshipsldquo In KB Lipkowitz and DBBoyd(Eds) Reviews in Computational Chemistry Vol 11 Wiley New York 1997pp 127ndash182
[16] PJ Peruzzo DJG Marino EA Castro and AA Toropov ldquoCalculation of pKValues of Flavylium Salts from the Optimization of Correlation Weights of LocalGraph Invariantsrdquo J Mol Struct THEOCHEM Vol 572 (2001) pp 53ndash60
[17] DJG Marino PJ Peruzzo EA Castro and AA Toropov ldquoQSAR CarcinogenicStudy of Methylated Polycyclic Aromatic Hydrocarbons Based on TopologicalDescriptors Derived from Distance Matrices and Correlation Weights of LocalGraph Invariantsrdquo Internet Electron J Mol Des Vol 1 (2002) pp 108ndash133httpwwwbiochempresscom
[18] AA Toropov and AP Toropova ldquoOptimization of Correlation Weights of the LocalGraph Invariants Use of the Enthalpies of Formation of Complex Compounds forthe QSPR Modelingrdquo Russ J Coord Chem Vol 24 (1998) pp 81ndash85
[19] AA Toropov and AP Toropova ldquoModeling of Acyclic Compounds Normal BoilingPoints by Correlation Weighting of Nearest Neighboring Codesrdquo J Mol StructTHEOCHEM Vol 581 (2002) pp 11ndash15
[20] AA Toropov OM Nabiev PR Duchowicz EA Castro and F Torrens ldquoQSPRModeling of Hydrocarbon Dipole Moments by Means of Correlation Weighting ofLocal Graph Invariantsrdquo J Theor Comp Chem Vol 2 (2003) pp 139ndash146Unauthenticated
Download Date | 82319 947 PM
506 EA Castro et al Central European Journal of Chemistry 2(3) 2004 500ndash523
[21] DJG Marino PJ Peruzzo EA Castro and AA Toropov ldquoQSPR Modeling ofLipophilicity by Means of Correlation Weights of Local Graph Invariantsrdquo InternetElect J Molec Design Vol 2 (2003) pp 334ndash347
[22] AA Toropov PR Duchowicz and EA Castro ldquoStructure-Toxicity Relationshipsfor Aliphatic Compounds Based on Correlation Weighting of Local Graph InvariantsrdquoInt J Mol Sci Vol 2 (2003) pp 272ndash283
[23] PR Duchowicz EA Castro and AA Toropov ldquoQSPR Modeling of Normal BoilingPoints of Aldehydes Ketones and Esters by Means of Nearest Neighboring CodesCorrelation Weightingrdquo J Arg Chem Soc Vol 90 (2002) pp 91ndash107
[24] PR Duchowicz EA Castro and AA Toropov ldquoImproved QSPR Analysis ofStandard Entropy of Acyclic and Aromatic Compounds Using Optimized CorrelationWeights of Linear Graph Invariantsrdquo Comp Chem Vol 26 (2002) pp 327ndash332
UnauthenticatedDownload Date | 82319 947 PM
EA Castro et al Central European Journal of Chemistry 2(3) 2004 500ndash523 507
Training Set (n = 31) Test Set (n = 30) Complete set (n = 61)Descriptor r s F r s F r s F
Probe 1 D(a0EC) 09143 0609 148 09623 0404 351 09320 0514 390Probe 2 D(a0EC) 09143 0609 148 09623 0404 351 09320 0514 390Probe 3 D(a0EC) 09143 0609 148 09623 0404 351 09320 0514 390Probe 1 D(a1EC) 09143 0609 148 09623 0404 351 09320 0514 390Probe 2 D(a1EC) 09143 0609 148 09623 0404 351 09320 0514 390Probe 3 D(a1EC) 09143 0609 148 09623 0404 351 09320 0514 390Probe 1 D(ao0EC) 09140 0609 148 09620 0404 351 09320 0514 390Probe 2 D(ao0EC) 09140 0609 148 09620 0404 351 09320 0514 390Probe 3 D(ao0EC) 09140 0609 148 09620 0404 351 09320 0514 390Probe 1 D(ao1EC) 09301 0552 186 09328 0477 187 09306 0512 382Probe 2 D(ao1EC) 09301 0552 186 09330 0477 188 09307 0512 382Probe 3 D(ao1EC) 09301 0552 186 09331 0476 189 09308 0512 383Probe 1 D(aNNC) 09143 0609 148 09623 0404 351 09320 0514 390Probe 2 D(aNNC) 09143 0609 148 09623 0404 351 09320 0514 390Probe 3 D(aNNC) 09143 0609 148 09623 0404 351 09320 0514 390
r is the linear correlation coefficients is the standard error of estimatesF is the Fischer ratio
Table 1 Statistical characteristics of PCB solubility models based on local graph invariants
UnauthenticatedDownload Date | 82319 947 PM
508 EA Castro et al Central European Journal of Chemistry 2(3) 2004 500ndash523
Training Set (n = 31) Test Set (n = 30) Complete set (n = 61)Descriptor r s F r s F r s F
Probe 1 D(a0EC) 09372 0525 209 09620 0437 347 09429 0479 473Probe 2 D(a0EC) 09371 0525 209 09626 0437 353 09430 0479 474Probe 3 D(a0EC) 09372 0525 209 09627 0436 354 09431 0479 474Probe 1 D(a1EC) 09372 0524 209 09629 0434 356 09432 0478 476Probe 2 D(a1EC) 09372 0525 209 09619 0434 347 09430 0478 474Probe 3 D(a1EC) 09372 0525 209 09631 0434 358 09432 0478 476Probe 1 D(ao0EC) 09372 0524 209 09627 0434 354 09432 0478 475Probe 2 D(ao0EC) 09372 0524 209 09625 0435 353 09431 0479 474Probe 3 D(ao0EC) 09372 0524 209 09626 0435 354 09431 0478 475Probe 1 D(ao1EC) 09533 0454 289 09141 0524 142 09374 0486 428Probe 2 D(ao1EC) 09534 0454 290 09140 0524 142 09375 0485 428Probe 3 D(ao1EC) 09536 0453 291 09136 0524 141 09375 0485 428Probe 1 D(aNNC) 09372 0524 209 09627 0433 355 09433 0478 476Probe 2 D(aNNC) 09371 0525 209 09621 0432 349 09432 0477 475Probe 3 D(aNNC) 09371 0525 209 09619 0435 347 09430 0479 473
Table 2 Statistical characteristics of PCB solubility models based on local and global graphinvariants
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EA Castro et al Central European Journal of Chemistry 2(3) 2004 500ndash523 509
Probe 1 Probe 2 Probe 3
Correlation weights of the ak values
H 1140 1037 1140
C 3583 1517 1191
Cl 0898 0889 0934
Correlation weights of the 0EC values
0001 2986 1505 1235
0003 2837 1948 1384
Correlation weights of the NCl values
H000 1173 1287 1221
H001 1070 1199 1113
H002 1002 1128 1045
H003 1080 1150 1099
H004 0963 1046 0988
H005 1210 1200 1198
H006 1128 1113 1105
H007 1287 1195 1230
H008 1244 1150 1188
H009 1002 0950 0965
H010 0777 0769 0750
Table 3 Correlation weights for the calculation of D(a0EC)
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510 EA Castro et al Central European Journal of Chemistry 2(3) 2004 500ndash523
Probe 1 Probe 2 Probe 3
Correlation weights of the ak values
H 1353 1100 1200
C 1517 1026 0866
Cl 1015 0923 0834
Correlation weights of the 1EC values
0003 1655 1128 1339
0007 1315 1200 1298
0009 1635 0900 1187
Correlation weights of the NCl values
H000 1187 1098 1304
H001 1040 1019 1150
H002 0950 0963 1052
H003 1058 1019 1156
H004 0909 0923 0998
H005 1244 1100 1353
H006 1126 1037 1240
H007 1344 1141 1458
H008 1295 1120 1421
H009 0968 0923 1049
H010 0656 0750 0710
Table 4 Correlation weights for the calculation of D(a1EC)
UnauthenticatedDownload Date | 82319 947 PM
EA Castro et al Central European Journal of Chemistry 2(3) 2004 500ndash523 511
Probe 1 Probe 2 Probe 3
Correlation weights of the aok values
1s1 2022 2048 2457
1s2 0616 0650 0834
2p2 1562 1307 2416
2s2 0649 0720 0569
2p6 0686 0804 0615
3s2 0723 0703 0689
3p5 0620 0745 0554
Correlation weights of the 0EC values
0003 0656 0673 0590
0007 2281 2488 2125
0009 1380 2092 1501
0011 0568 0731 0598
Correlation weights of the N3p5 values
H000 1497 1517 1615
H001 1102 1149 1163
H002 0836 0920 0860
H003 1278 1262 1360
H004 0818 0857 0849
H005 2053 1863 2252
H006 1736 1588 1912
H007 2548 2238 2838
H008 2454 2139 2737
H009 1372 1230 1497
H010 0368 0363 0368
Table 5 Correlation weights for the calculation of D(ao0EC)
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512 EA Castro et al Central European Journal of Chemistry 2(3) 2004 500ndash523
Probe 1 Probe 2 Probe 3
Correlation weights of the aok values
1s1 3038 2194 3452
1s2 1170 1192 0600
2p2 4861 7942 15895
2s2 0781 1073 1171
2p6 0773 0839 0714
3s2 0711 0703 0692
3p5 0813 0579 0885
Correlation weights of the 1EC values
0021 2790 2828 2757
0033 0604 0651 0769
0045 2372 2893 2561
0051 1596 1945 1755
0057 1893 2188 1944
0063 1302 1467 1381
0069 1360 1410 1275
0075 0946 0909 0912
0081 1069 0951 0930
0093 0804 0530 0617
Correlation weights of the N3p5 values
H000 0459 0318 0424
H001 0812 0723 1001
H002 0785 0750 1032
H003 1469 1696 1976
H004 1349 1561 1836
H005 2940 3660 3834
H006 3006 3823 4008
H007 5072 6495 6688
H008 4633 5961 6215
H009 2246 2880 3039
H010 0068 0018 0028
Table 6 Correlation weights for the calculation of D(ao1EC)
UnauthenticatedDownload Date | 82319 947 PM
EA Castro et al Central European Journal of Chemistry 2(3) 2004 500ndash523 513
Probe 1 Probe 2 Probe 3
Correlation weights of the ak values
H 1440 1230 0975
C 1076 0974 1113
Cl 0953 1128 1100
Correlation weights of the NNC values
0110 1353 0926 0929
0320 1188 1025 0988
0321 1067 1051 1200
0330 1663 0760 1051
Correlation weights of the NCl values
H000 1368 0963 0997
H001 1197 0926 0974
H002 1073 0900 0950
H003 1180 0950 0975
H004 0996 0900 0938
H005 1351 1025 1025
H006 1218 0999 1000
H007 1443 1073 1050
H008 1379 1071 1037
H009 0980 0964 0950
H010 0623 0855 0878
Table 7 Correlation weights for the calculation of D(aNNC)
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514 EA Castro et al Central European Journal of Chemistry 2(3) 2004 500ndash523
n() Molecule D(a0EC) log Sw Eq (5) Residue
- biphenyl 119473 -431 -429 -0023 4-monochlorobiphenyl 119128 -520 -519 -0018 24rsquo-dichlorobiphenyl 118818 -528 -599 07111 33rsquo-dichlorobiphenyl 118818 -580 -599 01912 34-dichlorobiphenyl 118818 -639 -599 -04015 44rsquo-dichlorobiphenyl 118818 -656 -599 -05718 22rsquo5-trichlorobiphenyl 118654 -602 -642 04031 24rsquo5-trichlorobiphenyl 118654 -625 -642 01737 344rsquo-trichlorobiphenyl 118654 -706 -642 -06444 22rsquo35rsquo-tetrachlorobiphenyl 118295 -647 -735 08852 22rsquo55rsquo-tetrachlorobiphenyl 118295 -700 -735 03566 23rsquo44rsquo-tetrachlorobiphenyl 118295 -668 -735 06775 244rsquo6-tetrachlorobiphenyl 118295 -694 -735 04177 33rsquo44rsquo-tetrachlorobiphenyl 118295 -853 -735 -11880 33rsquo55rsquo-tetrachlorobiphenyl 118295 -854 -735 -11983 22rsquo33rsquo5-pentachlorobiphenyl 118300 -696 -734 03886 22rsquo345-pentachlorobiphenyl 118300 -721 -734 01387 22rsquo345rsquo-pentachlorobiphenyl 118300 -791 -734 -05788 22rsquo346-pentachlorobiphenyl 118300 -743 -734 -009101 22rsquo455rsquo-pentachlorobiphenyl 118300 -733 -734 001104 22rsquo466rsquo-pentachlorobiphenyl 118300 -732 -734 002118 23rsquo44rsquo5-pentachlorobiphenyl 118300 -739 -734 -005128 22rsquo33rsquo44rsquo-hexachlorobiphenyl 117976 -901 -818 -083129 22rsquo33rsquo45-hexachlorobiphenyl 117976 -807 -818 011138 22rsquo344rsquo5rsquo-hexachlorobiphenyl 117976 -832 -818 -014151 22rsquo355rsquo6-hexachlorobiphenyl 117976 -742 -818 076183 22rsquo344rsquo5rsquo6-heptachlorobiphenyl 117893 -792 -840 048187 22rsquo34rsquo55rsquo6-heptachlorobiphenyl 117893 -894 -840 -054202 22rsquo33rsquo55rsquo66rsquo-octachlorobiphenyl 117608 -915 -914 -001208 22rsquo33rsquo455rsquo66rsquo-nonachlorobiphenyl 117124 -1041 -1040 -001209 decachlorobiphenyl 116657 -1162 -1161 -001
Average absolute deviation = 038() IUPAC no
Table 8a Modeling of the PCBs solubility with Eq (5) based on D(a0EC) - training set
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EA Castro et al Central European Journal of Chemistry 2(3) 2004 500ndash523 515
n Molecule D(a0EC) log Sw Eq (5) Residue
1 2-monochlorobiphenyl 119128 -454 -519 0654 22rsquo-dichlorobiphenyl 118818 -527 -599 07210 26-dichlorobiphenyl 118818 -521 -599 07822 234rsquo-trichlorobiphenyl 118654 -626 -642 01624 236-trichlorobiphenyl 118654 -629 -642 01326 23rsquo5-trichlorobiphenyl 118654 -601 -642 04128 244rsquo-trichlorobiphenyl 118654 -621 -642 02129 245-trichlorobiphenyl 118654 -627 -642 01530 246-trichlorobiphenyl 118654 -614 -642 02833 2rsquo34-trichlorobiphenyl 118654 -629 -642 01340 22rsquo33rsquo-tetrachlorobiphenyl 118295 -728 -735 00747 22rsquo44rsquo-tetrachlorobiphenyl 118295 -651 -735 08449 22rsquo45rsquo-tetrachlorobiphenyl 118295 -657 -735 07853 22rsquo56rsquo-tetrachlorobiphenyl 118295 -708 -735 02754 22rsquo66rsquo-tetrachlorobiphenyl 118295 -721 -735 01461 2345-tetrachlorobiphenyl 118295 -716 -735 01970 23rsquo4rsquo5-tetrachlorobiphenyl 118295 -725 -735 01082 22rsquo33rsquo4-pentachlorobipheny 118300 -705 -734 029116 23456-pentachlorobiphenyl 118300 -792 -734 -058134 22rsquo33rsquo56-hexachlorobiphenyl 117976 -860 -818 -042136 22rsquo33rsquo66rsquo-hexachlorobiphenyl 117976 -865 -818 -047141 22rsquo3455rsquo-hexachlorobiphenyl 117976 -768 -818 050153 22rsquo44rsquo55rsquo-hexachlorobiphenyl 117976 -856 -818 -038155 22rsquo44rsquo66rsquo-hexachlorobiphenyl 117976 -871 -818 -053156 233rsquo44rsquo5-hexachlorobiphenyl 117976 -782 -818 036158 233rsquo44rsquo6-hexachlorobiphenyl 117976 -766 -818 052171 22rsquo33rsquo44rsquo6-heptachlorobiphenyl 117893 -830 -840 010185 22rsquo3455rsquo6-heptachlorobiphenyl 117893 -846 -840 -006194 22rsquo33rsquo44rsquo55rsquo-octachlorobiphenyl 117608 -916 -914 -002206 22rsquo33rsquo44rsquo55rsquo6-nonachlorobiphenyl 117124 -1026 -1040 014
Average absolute deviation = 035
Table 8b Modeling of the PCBs solubility with Eq (5) based on D(a0EC) - test set
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516 EA Castro et al Central European Journal of Chemistry 2(3) 2004 500ndash523
n Molecule D(a1EC) log Sw Eq (6) Residue
- biphenyl 65891 -431 -428 -0033 4-monochlorobiphenyl 65406 -520 -519 -0018 24rsquo-dichlorobiphenyl 64978 -528 -599 07111 33rsquo-dichlorobiphenyl 64978 -580 -599 01912 34-dichlorobiphenyl 64978 -639 -599 -04015 44rsquo-dichlorobiphenyl 64978 -656 -599 -04318 22rsquo5-trichlorobiphenyl 64748 -602 -642 04031 24rsquo5-trichlorobiphenyl 64748 -625 -642 01737 344rsquo-trichlorobiphenyl 64748 -706 -642 -06444 22rsquo35rsquo-tetrachlorobiphenyl 64261 -647 -733 08652 22rsquo55rsquo-tetrachlorobiphenyl 64261 -700 -733 03366 23rsquo44rsquo-tetrachlorobiphenyl 64261 -668 -733 06575 244rsquo6-tetrachlorobiphenyl 64261 -694 -733 03977 33rsquo44rsquo-tetrachlorobiphenyl 64261 -853 -733 -12080 33rsquo55rsquo-tetrachlorobiphenyl 64261 -854 -733 -12183 22rsquo33rsquo5-pentachlorobiphenyl 64258 -696 -734 03886 22rsquo345-pentachlorobiphenyl 64258 -721 -734 01387 22rsquo345rsquo-pentachlorobiphenyl 64258 -791 -734 -05788 22rsquo346-pentachlorobiphenyl 64258 -743 -734 -009101 22rsquo455rsquo-pentachlorobiphenyl 64258 -733 -734 001104 22rsquo466rsquo-pentachlorobiphenyl 64258 -732 -734 002118 23rsquo44rsquo5-pentachlorobiphenyl 64258 -739 -734 -005128 22rsquo33rsquo44rsquo-hexachlorobiphenyl 63802 -901 -819 -082129 22rsquo33rsquo45-hexachlorobiphenyl 63802 -807 -819 012138 22rsquo344rsquo5rsquo-hexachlorobiphenyl 63802 -832 -819 -013151 22rsquo355rsquo6-hexachlorobiphenyl 63802 -742 -819 077183 22rsquo344rsquo5rsquo6-heptachlorobiphenyl 63682 -792 -842 050187 22rsquo34rsquo55rsquo6-heptachlorobiphenyl 63682 -894 -842 -052202 22rsquo33rsquo55rsquo66rsquo-octachlorobiphenyl 63295 -915 -914 -001208 22rsquo33rsquo455rsquo66rsquo-nonachlorobiphenyl 62630 -1041 -1038 -003209 decachlorobiphenyl 61980 -1162 -1160 -002
Average absolute deviation = 038
Table 9a Modeling of the PCBs solubility with Eq (6) based on D(a1EC) - training set
UnauthenticatedDownload Date | 82319 947 PM
EA Castro et al Central European Journal of Chemistry 2(3) 2004 500ndash523 517
n Molecule D(a1EC) log Sw Eq (6) Residue
1 2-monochlorobiphenyl 65406 -454 -519 0654 22rsquo-dichlorobiphenyl 64978 -527 -599 07210 26-dichlorobiphenyl 64978 -521 -599 07822 234rsquo-trichlorobiphenyl 64748 -626 -642 01624 236-trichlorobiphenyl 64748 -629 -642 01326 23rsquo5-trichlorobiphenyl 64748 -601 -642 04128 244rsquo-trichlorobiphenyl 64748 -621 -642 02129 245-trichlorobiphenyl 64748 -627 -642 01530 246-trichlorobiphenyl 64748 -614 -642 02833 2rsquo34-trichlorobiphenyl 64748 -629 -642 01340 22rsquo33rsquo-tetrachlorobiphenyl 64261 -728 -733 00547 22rsquo44rsquo-tetrachlorobiphenyl 64261 -651 -733 08249 22rsquo45rsquo-tetrachlorobiphenyl 64261 -657 -733 07653 22rsquo56rsquo-tetrachlorobiphenyl 64261 -708 -733 02554 22rsquo66rsquo-tetrachlorobiphenyl 64261 -721 -733 01261 2345-tetrachlorobiphenyl 64261 -716 -733 01770 23rsquo4rsquo5-tetrachlorobiphenyl 64261 -725 -734 00982 22rsquo33rsquo4-pentachlorobiphenyl 64258 -705 -734 029116 23456-pentachlorobiphenyl 64258 -792 -734 -058134 22rsquo33rsquo56-hexachlorobiphenyl 63802 -860 -819 -041136 22rsquo33rsquo66rsquo-hexachlorobiphenyl 63802 -865 -819 -046141 22rsquo3455rsquo-hexachlorobiphenyl 63802 -768 -819 051153 22rsquo44rsquo55rsquo-hexachlorobiphenyl 63802 -856 -819 -037155 22rsquo44rsquo66rsquo-hexachlorobiphenyl 63802 -871 -819 -052156 233rsquo44rsquo5-hexachlorobiphenyl 63802 -782 -819 037158 233rsquo44rsquo6-hexachlorobiphenyl 63802 -766 -819 053171 22rsquo33rsquo44rsquo6-heptachlorobiphenyl 63682 -830 -842 012185 22rsquo3455rsquo6-heptachlorobiphenyl 63682 -846 -842 -004194 22rsquo33rsquo44rsquo55rsquo-octachlorobiphenyl 63295 -916 -914 -002206 22rsquo33rsquo44rsquo55rsquo6-nonachlorobiphenyl 62630 -1026 -1038 012
Average absolute deviation = 033
Table 9b Modeling of the PCBs solubility with Eq (6) based on D(a1EC) - test set
UnauthenticatedDownload Date | 82319 947 PM
518 EA Castro et al Central European Journal of Chemistry 2(3) 2004 500ndash523
n Molecule D(ao0EC) log Sw Eq (7) Residue
- biphenyl 138911 -431 -431 0003 4-monochlorobiphenyl 137273 -520 -519 -0018 24rsquo-dichlorobiphenyl 135764 -528 -600 07211 33rsquo-dichlorobiphenyl 135764 -580 -600 02012 34-dichlorobiphenyl 135764 -639 -600 -03915 44rsquo-dichlorobiphenyl 135764 -656 -600 -05618 22rsquo5-trichlorobiphenyl 134963 -602 -643 04131 24rsquo5-trichlorobiphenyl 134963 -625 -643 01837 344rsquo-trichlorobiphenyl 134963 -706 -643 -06344 22rsquo35rsquo-tetrachlorobiphenyl 133260 -647 -735 08852 22rsquo55rsquo-tetrachlorobiphenyl 133260 -700 -735 03566 23rsquo44rsquo-tetrachlorobiphenyl 133260 -668 -735 06775 244rsquo6-tetrachlorobiphenyl 133260 -694 -735 04177 33rsquo44rsquo-tetrachlorobiphenyl 133260 -853 -735 -11880 33rsquo55rsquo-tetrachlorobiphenyl 133260 -854 -735 -11983 22rsquo33rsquo5-pentachlorobiphenyl 133252 -696 -735 03986 22rsquo345-pentachlorobiphenyl 133252 -721 -735 01487 22rsquo345rsquo-pentachlorobiphenyl 133252 -791 -735 -05688 22rsquo346-pentachlorobiphenyl 133252 -743 -735 -008101 22rsquo455rsquo-pentachlorobiphenyl 133252 -733 -735 002104 22rsquo466rsquo-pentachlorobiphenyl 133252 -732 -735 003118 23rsquo44rsquo5-pentachlorobiphenyl 133252 -739 -735 -004128 22rsquo33rsquo44rsquo-hexachlorobiphenyl 131692 -901 -819 -082129 22rsquo33rsquo45-hexachlorobiphenyl 131692 -807 -819 012138 22rsquo344rsquo5rsquo-hexachlorobiphenyl 131692 -832 -819 -013151 22rsquo355rsquo6-hexachlorobiphenyl 131692 -742 -819 077183 22rsquo344rsquo5rsquo6-heptachlorobiphenyl 131261 -792 -843 051187 22rsquo34rsquo55rsquo6-heptachlorobiphenyl 131261 -894 -843 -051202 22rsquo33rsquo55rsquo66rsquo-octachlorobiphenyl 129924 -915 -915 000208 22rsquo33rsquo455rsquo66rsquo-nonachlorobiphenyl 127599 -1041 -1040 -001209 decachlorobiphenyl 125352 -1162 -1161 -001
Average absolute deviation = 038
Table 10a Modeling of the PCBs solubility with Eq (7) based on D(ao0EC) - training set
UnauthenticatedDownload Date | 82319 947 PM
EA Castro et al Central European Journal of Chemistry 2(3) 2004 500ndash523 519
n Molecule D(ao0EC) log Sw Eq (7) Residue
1 2-monochlorobiphenyl 137273 -454 -519 0654 22rsquo-dichlorobiphenyl 135764 -527 -600 07310 26-dichlorobiphenyl 135764 -521 -600 07922 234rsquo-trichlorobiphenyl 134963 -626 -643 01724 236-trichlorobiphenyl 134963 -629 -643 01426 23rsquo5-trichlorobiphenyl 134963 -601 -643 04228 244rsquo-trichlorobiphenyl 134963 -621 -643 02229 245-trichlorobiphenyl 134963 -627 -643 01630 246-trichlorobiphenyl 134963 -614 -643 02933 2rsquo34-trichlorobiphenyl 134963 -629 -643 01440 22rsquo33rsquo-tetrachlorobiphenyl 133260 -728 -735 00747 22rsquo44rsquo-tetrachlorobiphenyl 133260 -651 -735 08449 22rsquo45rsquo-tetrachlorobiphenyl 133260 -657 -735 07853 22rsquo56rsquo-tetrachlorobiphenyl 133260 -708 -735 02754 22rsquo66rsquo-tetrachlorobiphenyl 133260 -721 -735 01461 2345-tetrachlorobiphenyl 133260 -716 -735 01970 23rsquo4rsquo5-tetrachlorobiphenyl 133260 -725 -735 01082 22rsquo33rsquo4-pentachlorobiphenyl 133252 -705 -735 030116 23456-pentachlorobiphenyl 133252 -792 -735 -057134 22rsquo33rsquo56-hexachlorobiphenyl 131692 -860 -819 -041136 22rsquo33rsquo66rsquo-hexachlorobiphenyl 131692 -865 -819 -046141 22rsquo3455rsquo-hexachlorobiphenyl 131692 -768 -819 051153 22rsquo44rsquo55rsquo-hexachlorobiphenyl 131692 -856 -819 -037155 22rsquo44rsquo66rsquo-hexachlorobiphenyl 131692 -871 -819 -052156 233rsquo44rsquo5-hexachlorobiphenyl 131692 -782 -819 037158 233rsquo44rsquo6-hexachlorobiphenyl 131692 -766 -819 053171 22rsquo33rsquo44rsquo6-heptachlorobiphenyl 131261 -830 -843 013185 22rsquo3455rsquo6-heptachlorobiphenyl 131261 -846 -843 -003194 22rsquo33rsquo44rsquo55rsquo-octachlorobiphenyl 129924 -916 -915 -001206 22rsquo33rsquo44rsquo55rsquo6-nonachlorobiphenyl 127599 -1026 -1040 014
Average absolute deviation = 035
Table 10b Modeling of the PCBs solubility with Eq (7) based on D(ao0EC) - test set
UnauthenticatedDownload Date | 82319 947 PM
520 EA Castro et al Central European Journal of Chemistry 2(3) 2004 500ndash523
n Molecule D(ao1EC) log Sw Eq(8) Residue
- biphenyl 210491 -431 -430 -0013 4-monochlorobiphenyl 207973 -520 -519 -0018 24rsquo-dichlorobiphenyl 206194 -528 -582 05411 33rsquo-dichlorobiphenyl 206185 -580 -583 00312 34-dichlorobiphenyl 205306 -639 -614 -02515 44rsquo-dichlorobiphenyl 205075 -656 -622 -03418 22rsquo5-trichlorobiphenyl 205681 -602 -601 -00131 24rsquo5-trichlorobiphenyl 204562 -625 -640 01537 344rsquo-trichlorobiphenyl 203119 -706 -691 -01544 22rsquo35rsquo-tetrachlorobiphenyl 202897 -647 -699 05252 22rsquo55rsquo-tetrachlorobiphenyl 203245 -700 -687 -01366 23rsquo44rsquo-tetrachlorobiphenyl 201085 -668 -764 09675 244rsquo6-tetrachlorobiphenyl 201889 -694 -735 04177 33rsquo44rsquo-tetrachlorobiphenyl 200359 -853 -789 -06480 33rsquo55rsquo-tetrachlorobiphenyl 201793 -854 -738 -1168 22rsquo33rsquo5-pentachlorobiphenyl 201662 -696 -743 04786 22rsquo345-pentachlorobiphenyl 202421 -721 -716 -00587 22rsquo345rsquo-pentachlorobiphenyl 202019 -791 -730 -06188 22rsquo346-pentachlorobiphenyl 202499 -743 -713 -030101 22rsquo455rsquo-pentachlorobiphenyl 201479 -733 -750 017104 22rsquo466rsquo-pentachlorobiphenyl 202925 -732 -698 -034118 23rsquo44rsquo5-pentachlorobiphenyl 200036 -739 -801 062128 22rsquo33rsquo44rsquo-hexachlorobiphenyl 199268 -901 -828 -073129 22rsquo33rsquo45-hexachlorobiphenyl 199823 -807 -808 001138 22rsquo344rsquo5rsquo-hexachlorobiphenyl 198728 -832 -847 015151 22rsquo355rsquo6-hexachlorobiphenyl 200054 -742 -800 058183 22rsquo344rsquo5rsquo6-heptachlorobiphenyl 198958 -792 -839 047187 22rsquo34rsquo55rsquo6-heptachlorobiphenyl 198763 -894 -846 -048202 22rsquo33rsquo55rsquo66rsquo-octachlorobiphenyl 196833 -915 -914 -001208 22rsquo33rsquo455rsquo66rsquo-nonachlorobiphenyl 193267 -1041 -1041 000209 decachlorobiphenyl 189910 -1162 -1160 -002
Average absolute deviation = 033
Table 11a Modeling of the PCBs solubility with Eq (8) based on D(ao1EC) - training set
UnauthenticatedDownload Date | 82319 947 PM
EA Castro et al Central European Journal of Chemistry 2(3) 2004 500ndash523 521
n Molecule D(ao1EC) log Sw Eq(8) Residue
1 2-monochlorobiphenyl 209092 -454 -480 0264 22rsquo-dichlorobiphenyl 207313 -527 -543 01610 26-dichlorobiphenyl 207391 -521 -540 01922 234rsquo-trichlorobiphenyl 204214 -626 -653 02724 236-trichlorobiphenyl 205411 -629 -610 -01926 23rsquo5-trichlorobiphenyl 205117 -601 -621 02028 244rsquo-trichlorobiphenyl 203845 -621 -666 04529 245-trichlorobiphenyl 204076 -627 -657 03030 246-trichlorobiphenyl 204880 -614 -629 01533 2rsquo34-trichlorobiphenyl 204238 -629 -652 02340 22rsquo33rsquo-tetrachlorobiphenyl 202549 -728 -712 -01647 22rsquo44rsquo-tetrachlorobiphenyl 200359 -651 -789 13849 22rsquo45rsquo-tetrachlorobiphenyl 202528 -657 -712 05553 22rsquo56rsquo-tetrachlorobiphenyl 203887 -708 -664 -04454 22rsquo66rsquo-tetrachlorobiphenyl 204529 -721 -641 -08061 2345-tetrachlorobiphenyl 202582 -716 -710 -00670 23rsquo4rsquo5-tetrachlorobiphenyl 201802 -725 -738 01382 22rsquo33rsquo4-pentachlorobiphenyl 201671 -705 -743 038116 23456-pentachlorobiphenyl 202877 -792 -700 -092134 22rsquo33rsquo56-hexachlorobiphenyl 199706 -860 -812 -048136 22rsquo33rsquo66rsquo-hexachlorobiphenyl 200858 -865 -772 -093141 22rsquo3455rsquo-hexachlorobiphenyl 200171 -768 -796 028153 22rsquo44rsquo55rsquo-hexachlorobiphenyl 198188 -856 -866 010155 22rsquo44rsquo66rsquo-hexachlorobiphenyl 199796 -871 -809 -062156 233rsquo44rsquo5-hexachlorobiphenyl 198728 -782 -847 065158 233rsquo44rsquo6-hexachlorobiphenyl 198806 -766 -844 078171 22rsquo33rsquo44rsquo6-heptachlorobiphenyl 199498 -830 -820 -010185 22rsquo3455rsquo6-heptachlorobiphenyl 200941 -846 -769 -077194 22rsquo33rsquo44rsquo55rsquo-octachlorobiphenyl 197067 -916 -906 -010206 22rsquo33rsquo44rsquo55rsquo6-nonachlorobiphenyl 193384 -1026 -1037 011
Average absolute deviation = 040
Table 11b Modeling of the PCBs solubility with Eq (8) based on D(ao1EC) - test set
UnauthenticatedDownload Date | 82319 947 PM
522 EA Castro et al Central European Journal of Chemistry 2(3) 2004 500ndash523
n Molecule D(aNNC) log Sw Eq (9) Residue
- biphenyl 56206 -431 -433 0023 4-monochlorobiphenyl 55669 -520 -523 0038 24rsquo-dichlorobiphenyl 55179 -528 -604 07611 33rsquo-dichlorobiphenyl 55179 -580 -604 02412 34-dichlorobiphenyl 55179 -639 -604 -03515 44rsquo-dichlorobiphenyl 55179 -656 -604 -05218 22rsquo5-trichlorobiphenyl 54920 -602 -647 04531 24rsquo5-trichlorobiphenyl 54920 -625 -647 02237 344rsquo-trichlorobiphenyl 54920 -706 -647 -05944 22rsquo35rsquo-tetrachlorobiphenyl 54370 -647 -738 09152 22rsquo55rsquo-tetrachlorobiphenyl 54370 -700 -738 03866 23rsquo44rsquo-tetrachlorobiphenyl 54370 -668 -738 07075 244rsquo6-tetrachlorobiphenyl 54370 -694 -738 04477 33rsquo44rsquo-tetrachlorobiphenyl 54370 -853 -738 -11580 33rsquo55rsquo-tetrachlorobiphenyl 54370 -854 -738 -11683 22rsquo33rsquo5-pentachlorobiphenyl 54359 -696 -740 04486 22rsquo345-pentachlorobiphenyl 54359 -721 -740 01987 22rsquo345rsquo-pentachlorobiphenyl 54359 -791 -740 -05188 22rsquo346-pentachlorobiphenyl 54359 -743 -740 -003101 22rsquo455rsquo-pentachlorobiphenyl 54359 -733 -740 007104 22rsquo466rsquo-pentachlorobiphenyl 54359 -732 -740 008118 23rsquo44rsquo5-pentachlorobiphenyl 54359 -739 -740 001128 22rsquo33rsquo44rsquo-hexachlorobiphenyl 53860 -901 -823 -078129 22rsquo33rsquo45-hexachlorobiphenyl 53860 -807 -823 016138 22rsquo344rsquo5rsquo-hexachlorobiphenyl 53860 -832 -823 -009151 22rsquo355rsquo6-hexachlorobiphenyl 53860 -742 -823 081183 22rsquo344rsquo5rsquo6-heptachlorobiphenyl 53719 -792 -846 054187 22rsquo34rsquo55rsquo6-heptachlorobiphenyl 53719 -894 -846 -048202 22rsquo33rsquo55rsquo66rsquo-octachlorobiphenyl 53289 -915 -917 002208 22rsquo33rsquo455rsquo66rsquo-nonachlorobiphenyl 52524 -1041 -1044 003209 decachlorobiphenyl 51801 -1162 -1164 002
Average absolute deviation = 039
Table 12a Model of the PCBs solubility with Eq (9) based on D(aNNC) - training set
UnauthenticatedDownload Date | 82319 947 PM
EA Castro et al Central European Journal of Chemistry 2(3) 2004 500ndash523 523
n Molecule D(aNNC) log Sw Eq (9) Residue
1 2-monochlorobiphenyl 55669 -454 -523 0694 22rsquo-dichlorobiphenyl 55179 -527 -604 07710 26-dichlorobiphenyl 55179 -521 -604 08322 234rsquo-trichlorobiphenyl 54920 -626 -647 02124 236-trichlorobiphenyl 54920 -629 -647 01826 23rsquo5-trichlorobiphenyl 54920 -601 -647 04628 244rsquo-trichlorobiphenyl 54920 -621 -647 02629 245-trichlorobiphenyl 54920 -627 -647 02030 246-trichlorobiphenyl 54920 -614 -647 03333 2rsquo34-trichlorobiphenyl 54920 -629 -647 01840 22rsquo33rsquo-tetrachlorobiphenyl 54370 -728 -738 01047 22rsquo44rsquo-tetrachlorobiphenyl 54370 -651 -738 08749 22rsquo45rsquo-tetrachlorobiphenyl 54370 -657 -738 08153 22rsquo56rsquo-tetrachlorobiphenyl 54370 -708 -738 03054 22rsquo66rsquo-tetrachlorobiphenyl 54370 -721 -738 01761 2345-tetrachlorobiphenyl 54370 -716 -738 02270 23rsquo4rsquo5-tetrachlorobiphenyl 54370 -725 -738 01382 22rsquo33rsquo4-pentachlorobiphenyl 54359 -705 -740 035116 23456-pentachlorobiphenyl 54359 -792 -740 -052134 22rsquo33rsquo56-hexachlorobiphenyl 53860 -860 -823 -037136 22rsquo33rsquo66rsquo-hexachlorobiphenyl 53860 -865 -823 -042141 22rsquo3455rsquo-hexachlorobiphenyl 53860 -768 -823 055153 22rsquo44rsquo55rsquo-hexachlorobiphenyl 53860 -856 -823 -033155 22rsquo44rsquo66rsquo-hexachlorobiphenyl 53860 -871 -823 -048156 233rsquo44rsquo5-hexachlorobiphenyl 53860 -782 -823 041158 233rsquo44rsquo6-hexachlorobiphenyl 53860 -766 -823 057171 22rsquo33rsquo44rsquo6-heptachlorobiphenyl 53719 -830 -846 016185 22rsquo3455rsquo6-heptachlorobiphenyl 53719 -846 -846 000194 22rsquo33rsquo44rsquo55rsquo-octachlorobiphenyl 53289 -916 -917 001206 22rsquo33rsquo44rsquo55rsquo6-nonachlorobiphenyl 52524 -1026 -1044 018
Average absolute deviation = 037
Table 12b Model of the PCBs solubility with Eq (9) based on D(aNNC) - test set
UnauthenticatedDownload Date | 82319 947 PM
EA Castro et al Central European Journal of Chemistry 2(3) 2004 500ndash523 503
situation is most likely due to the great similarity among molecular structures under
consideration In other words descriptors calculated with the CWs often have equal
numerical values Under such circumstances taking into account the global
graph invariants becomes a reasonable concept of modeling for this molecular set The
optimization of correlation weights of the mentioned local invariants together with the
number of chlorine atoms that are present in the LHFG of a PCB (denoted as NCl) and
the number of 3p5 orbitals which are present in the GAO of a PCB (denoted as N3p5)
may be considered one of the possible ways of defining local and global optimization
scheme in the QSPR modeling In other words the QSPR analysis of PCBs descriptors
are calculated as
D(a LI) =
(Xk
CW (ak) +Xk
CW (LIk)
)+ CW (NCl) (3)
D(ao LI) =
(Xk
CW (aok) +Xk
CW (LIk)
)+ CW (N3p5) (4)
Results derived from the calculation with Eqs (3)-(4) are presented in Table 2 One can
see that statistical characteristics of models displayed in Table 2 are better than those
ones given in Table 1 Final results are also nearly independent of the chosen probe as
seen with data analyzed in Table 1
Correlation weights for calculating D(aLI) of Eqs (3)-(4) are presented in Tables 3-7
The results derived from the calculation the Sw of the PCBs with the optimized fitting
linear polynomials are shown in Tables 8-12
LogSw = 2599D(a 0EC)minus 3148 (5)
LogSw = 1870D(a 1EC)minus 1275 (6)
LogSw = 05388D(ao 0EC)minus 7915 (7)
LogSw = 03547D(ao 1EC)minus 7896 (8)
LogSw = 1659D(a NNC)minus 9758 (9)
The analysis of data shows satisfactory agreement among experimental and theoretical
predictions of Sw Particularly notable are the lower absolute average deviations for the
test set save the predictions derived from Eq (11) (033 vs 040) of Ref 12 In fact
although differences are not spectacular (ie 038 vs 035 (twice) 038 vs 033 and 039
vs 037) they are significant Large deviations are scarce and they amount to around
16 (for example molecules 14 and 15 in Tables 8 9 and 12 (training set) molecule 12
in Table 11 (test set)) Once again we found a good predictive capability in the fitting
equations since in one case (molecule 12 Table 11) the deviation is rather large for a
member of the test set In order to judge the suitably of these findings we must take into
account that results for test sets are true predictions and not the outcome of numerical
fittings
The comparison with previous results [12] for this molecular set shows the relative
merits of the present approach In fact the average absolute deviation obtained by PuriUnauthenticatedDownload Date | 82319 947 PM
504 EA Castro et al Central European Journal of Chemistry 2(3) 2004 500ndash523
et al was 032 (see Table 6 in Ref 12) which is smaller than the present results However
since the authors did not divide the total molecular set into a training and a test set the
solubilities calculated from their calculation of fusion enthalpies are not true predictions
as are the results of this work
4 Conclusion
The optimization of correlation weights of local and global graph invariants in the LHFG
andor GAO approaches may be considered a reasonably good tool to predict the Sw of
the PCBs for the molecular set under consideration in the present study The relative
deviations are relatively low and true predictions are satisfactory In fact from a general
viewpoint the average absolute deviations are rather small and in only one case have
we found a relatively large deviation for a member of the test set We conclude that
the present approach based on the optimization of correlation weights of local and global
graph invariants is a suitable way of predicting Sw of PCBs This finding is in line with our
previous findings about these special kinds of molecular descriptors Global descriptors
appear to be better variables than local ones in calculating Sw of this particular set of
PCBs
Acknowledgment
Authors thanks valuable comments made by two anonymous referees which have been
very helpful to improve the final version of this article
References
[1] F Wania and D Mackay ldquoGlobal Fractionation and Cold Condensation of LowVolatility Organochlorine Compounds in Polar Regionsrdquo AMBIO Vol 22 (1993)pp 10ndash18
[2] Agency for Toxic Substances and Disease Registry (ATSDR) 1993 ToxicologicalProfile for Selected PCBs Atlanta US Public Health Service US Department ofHealth and Human Services
[3] JD McKinney and CL Waller ldquoPolychlorinated Biphenyls as Hormonally ActiveStructural Analoguesrdquo Environ Health Perspect Vol 102 (1994) pp 290ndash297
[4] A Brouwer MP Longnecker LS Birnbaum J Cogliano P Kostyniak J MooreS Schantz and G Winneke ldquoCharacterization of Potential Endocrine-Related HealthEffects at Low-Dose Levels of Expopsure to PCBsldquo Environ Health Perspect Vol107 (1999) pp 639ndash649
[5] US Environmental Protection Agency 1994 Integrated Risk Information System(IRIS) on PCBs Cincinnati OH Environmental Criteria and Assesment OfficeOffice of Health and Environmental Assessment Office of Research and Development
[6] US Environmental Protection Agency 1996 PCBs Cancer Dose-ResponseAssessment and Application to Environmental Mixtures Report EPA 600P-96002FUnauthenticated
Download Date | 82319 947 PM
EA Castro et al Central European Journal of Chemistry 2(3) 2004 500ndash523 505
[7] P Ruelle and UW Kesserling ldquoAqueous Solubility Prediction of EnvironmentallyImportant Chemicals from the Mobile Order Thermodynamicrdquo Chemosphere Vol34 (1997) pp 275ndash298
[8] P Ruelle A Cuendet and UW Kesselring ldquoHydrophobic and Solvation Effects onthe Solubility of Hydroxysteroids in Various Solvents Quantitative and QualitativeAssessment by Application of the Mobile Order and Disorder Theoryrdquo PerspectiveDrug Discovery Design Vol 18 (2000) pp 61ndash112 and references herein
[9] WJ Doucette and AW Andren ldquoEstimation of OctanolWater PartitionCoefficients Evaluation of Six Methods for Highly Hydrophobic AromaticHydrocarbonsldquo Chemosphere Vol 17 (1988) pp 345ndash359
[10] R Kuhne R-U Ebert F Kleint G Schmidt and G Schuurmann ldquoGroupContribution Methods to Estimate Water Solubility of Organic ChemicalsrdquoChemosphere Vol30 (1995) pp 2061ndash2077
[11] TT Blair E Gifford WE Acree Jr and C-C Tsai ldquoQuantitativeStructure-Property Relationships for Aqueous Solubilities of Halogenated AromaticCompoundsrdquo Phys Chem Liq Vol 24 (1992) pp 137ndash160
[12] S Puri JS Chickos and WJ Welsh ldquoThree-Dimensional Quantitative Structurendash Property Relationship (3D-QSPR) Models for Prediction of ThermodynamicProperties of Polychlorinated Biphenyls (PCBs) Enthalpies of Fusion and TheirApplication to Estimates of Enthalpies of Sublimation and Aqueous Solubilitiesrdquo JChem Inf Comput Sci Vol 43 (2003) pp 55ndash62
[13] RD Cramer III DE Patterson and JE Bunce ldquoComparative Molecular FieldAnalysis (CoMFA) 1 Effect of Shape on Binding of Steroids to Carriers ProteinsrdquoJ Am Chem Soc Vol 110 (1988) pp 5959ndash5967
[14] G Klebe ldquoStructural Alignment of Moleculesldquo In H Kubinyi(Ed) 3D-QSAR inDrug Design ESCOM Leiden 1993 pp 173ndash199
[15] TI Oprea and CL Waller ldquoTheoretical and Practical Aspects of Three DimensionalQuantitative Structure-Activity Relationshipsldquo In KB Lipkowitz and DBBoyd(Eds) Reviews in Computational Chemistry Vol 11 Wiley New York 1997pp 127ndash182
[16] PJ Peruzzo DJG Marino EA Castro and AA Toropov ldquoCalculation of pKValues of Flavylium Salts from the Optimization of Correlation Weights of LocalGraph Invariantsrdquo J Mol Struct THEOCHEM Vol 572 (2001) pp 53ndash60
[17] DJG Marino PJ Peruzzo EA Castro and AA Toropov ldquoQSAR CarcinogenicStudy of Methylated Polycyclic Aromatic Hydrocarbons Based on TopologicalDescriptors Derived from Distance Matrices and Correlation Weights of LocalGraph Invariantsrdquo Internet Electron J Mol Des Vol 1 (2002) pp 108ndash133httpwwwbiochempresscom
[18] AA Toropov and AP Toropova ldquoOptimization of Correlation Weights of the LocalGraph Invariants Use of the Enthalpies of Formation of Complex Compounds forthe QSPR Modelingrdquo Russ J Coord Chem Vol 24 (1998) pp 81ndash85
[19] AA Toropov and AP Toropova ldquoModeling of Acyclic Compounds Normal BoilingPoints by Correlation Weighting of Nearest Neighboring Codesrdquo J Mol StructTHEOCHEM Vol 581 (2002) pp 11ndash15
[20] AA Toropov OM Nabiev PR Duchowicz EA Castro and F Torrens ldquoQSPRModeling of Hydrocarbon Dipole Moments by Means of Correlation Weighting ofLocal Graph Invariantsrdquo J Theor Comp Chem Vol 2 (2003) pp 139ndash146Unauthenticated
Download Date | 82319 947 PM
506 EA Castro et al Central European Journal of Chemistry 2(3) 2004 500ndash523
[21] DJG Marino PJ Peruzzo EA Castro and AA Toropov ldquoQSPR Modeling ofLipophilicity by Means of Correlation Weights of Local Graph Invariantsrdquo InternetElect J Molec Design Vol 2 (2003) pp 334ndash347
[22] AA Toropov PR Duchowicz and EA Castro ldquoStructure-Toxicity Relationshipsfor Aliphatic Compounds Based on Correlation Weighting of Local Graph InvariantsrdquoInt J Mol Sci Vol 2 (2003) pp 272ndash283
[23] PR Duchowicz EA Castro and AA Toropov ldquoQSPR Modeling of Normal BoilingPoints of Aldehydes Ketones and Esters by Means of Nearest Neighboring CodesCorrelation Weightingrdquo J Arg Chem Soc Vol 90 (2002) pp 91ndash107
[24] PR Duchowicz EA Castro and AA Toropov ldquoImproved QSPR Analysis ofStandard Entropy of Acyclic and Aromatic Compounds Using Optimized CorrelationWeights of Linear Graph Invariantsrdquo Comp Chem Vol 26 (2002) pp 327ndash332
UnauthenticatedDownload Date | 82319 947 PM
EA Castro et al Central European Journal of Chemistry 2(3) 2004 500ndash523 507
Training Set (n = 31) Test Set (n = 30) Complete set (n = 61)Descriptor r s F r s F r s F
Probe 1 D(a0EC) 09143 0609 148 09623 0404 351 09320 0514 390Probe 2 D(a0EC) 09143 0609 148 09623 0404 351 09320 0514 390Probe 3 D(a0EC) 09143 0609 148 09623 0404 351 09320 0514 390Probe 1 D(a1EC) 09143 0609 148 09623 0404 351 09320 0514 390Probe 2 D(a1EC) 09143 0609 148 09623 0404 351 09320 0514 390Probe 3 D(a1EC) 09143 0609 148 09623 0404 351 09320 0514 390Probe 1 D(ao0EC) 09140 0609 148 09620 0404 351 09320 0514 390Probe 2 D(ao0EC) 09140 0609 148 09620 0404 351 09320 0514 390Probe 3 D(ao0EC) 09140 0609 148 09620 0404 351 09320 0514 390Probe 1 D(ao1EC) 09301 0552 186 09328 0477 187 09306 0512 382Probe 2 D(ao1EC) 09301 0552 186 09330 0477 188 09307 0512 382Probe 3 D(ao1EC) 09301 0552 186 09331 0476 189 09308 0512 383Probe 1 D(aNNC) 09143 0609 148 09623 0404 351 09320 0514 390Probe 2 D(aNNC) 09143 0609 148 09623 0404 351 09320 0514 390Probe 3 D(aNNC) 09143 0609 148 09623 0404 351 09320 0514 390
r is the linear correlation coefficients is the standard error of estimatesF is the Fischer ratio
Table 1 Statistical characteristics of PCB solubility models based on local graph invariants
UnauthenticatedDownload Date | 82319 947 PM
508 EA Castro et al Central European Journal of Chemistry 2(3) 2004 500ndash523
Training Set (n = 31) Test Set (n = 30) Complete set (n = 61)Descriptor r s F r s F r s F
Probe 1 D(a0EC) 09372 0525 209 09620 0437 347 09429 0479 473Probe 2 D(a0EC) 09371 0525 209 09626 0437 353 09430 0479 474Probe 3 D(a0EC) 09372 0525 209 09627 0436 354 09431 0479 474Probe 1 D(a1EC) 09372 0524 209 09629 0434 356 09432 0478 476Probe 2 D(a1EC) 09372 0525 209 09619 0434 347 09430 0478 474Probe 3 D(a1EC) 09372 0525 209 09631 0434 358 09432 0478 476Probe 1 D(ao0EC) 09372 0524 209 09627 0434 354 09432 0478 475Probe 2 D(ao0EC) 09372 0524 209 09625 0435 353 09431 0479 474Probe 3 D(ao0EC) 09372 0524 209 09626 0435 354 09431 0478 475Probe 1 D(ao1EC) 09533 0454 289 09141 0524 142 09374 0486 428Probe 2 D(ao1EC) 09534 0454 290 09140 0524 142 09375 0485 428Probe 3 D(ao1EC) 09536 0453 291 09136 0524 141 09375 0485 428Probe 1 D(aNNC) 09372 0524 209 09627 0433 355 09433 0478 476Probe 2 D(aNNC) 09371 0525 209 09621 0432 349 09432 0477 475Probe 3 D(aNNC) 09371 0525 209 09619 0435 347 09430 0479 473
Table 2 Statistical characteristics of PCB solubility models based on local and global graphinvariants
UnauthenticatedDownload Date | 82319 947 PM
EA Castro et al Central European Journal of Chemistry 2(3) 2004 500ndash523 509
Probe 1 Probe 2 Probe 3
Correlation weights of the ak values
H 1140 1037 1140
C 3583 1517 1191
Cl 0898 0889 0934
Correlation weights of the 0EC values
0001 2986 1505 1235
0003 2837 1948 1384
Correlation weights of the NCl values
H000 1173 1287 1221
H001 1070 1199 1113
H002 1002 1128 1045
H003 1080 1150 1099
H004 0963 1046 0988
H005 1210 1200 1198
H006 1128 1113 1105
H007 1287 1195 1230
H008 1244 1150 1188
H009 1002 0950 0965
H010 0777 0769 0750
Table 3 Correlation weights for the calculation of D(a0EC)
UnauthenticatedDownload Date | 82319 947 PM
510 EA Castro et al Central European Journal of Chemistry 2(3) 2004 500ndash523
Probe 1 Probe 2 Probe 3
Correlation weights of the ak values
H 1353 1100 1200
C 1517 1026 0866
Cl 1015 0923 0834
Correlation weights of the 1EC values
0003 1655 1128 1339
0007 1315 1200 1298
0009 1635 0900 1187
Correlation weights of the NCl values
H000 1187 1098 1304
H001 1040 1019 1150
H002 0950 0963 1052
H003 1058 1019 1156
H004 0909 0923 0998
H005 1244 1100 1353
H006 1126 1037 1240
H007 1344 1141 1458
H008 1295 1120 1421
H009 0968 0923 1049
H010 0656 0750 0710
Table 4 Correlation weights for the calculation of D(a1EC)
UnauthenticatedDownload Date | 82319 947 PM
EA Castro et al Central European Journal of Chemistry 2(3) 2004 500ndash523 511
Probe 1 Probe 2 Probe 3
Correlation weights of the aok values
1s1 2022 2048 2457
1s2 0616 0650 0834
2p2 1562 1307 2416
2s2 0649 0720 0569
2p6 0686 0804 0615
3s2 0723 0703 0689
3p5 0620 0745 0554
Correlation weights of the 0EC values
0003 0656 0673 0590
0007 2281 2488 2125
0009 1380 2092 1501
0011 0568 0731 0598
Correlation weights of the N3p5 values
H000 1497 1517 1615
H001 1102 1149 1163
H002 0836 0920 0860
H003 1278 1262 1360
H004 0818 0857 0849
H005 2053 1863 2252
H006 1736 1588 1912
H007 2548 2238 2838
H008 2454 2139 2737
H009 1372 1230 1497
H010 0368 0363 0368
Table 5 Correlation weights for the calculation of D(ao0EC)
UnauthenticatedDownload Date | 82319 947 PM
512 EA Castro et al Central European Journal of Chemistry 2(3) 2004 500ndash523
Probe 1 Probe 2 Probe 3
Correlation weights of the aok values
1s1 3038 2194 3452
1s2 1170 1192 0600
2p2 4861 7942 15895
2s2 0781 1073 1171
2p6 0773 0839 0714
3s2 0711 0703 0692
3p5 0813 0579 0885
Correlation weights of the 1EC values
0021 2790 2828 2757
0033 0604 0651 0769
0045 2372 2893 2561
0051 1596 1945 1755
0057 1893 2188 1944
0063 1302 1467 1381
0069 1360 1410 1275
0075 0946 0909 0912
0081 1069 0951 0930
0093 0804 0530 0617
Correlation weights of the N3p5 values
H000 0459 0318 0424
H001 0812 0723 1001
H002 0785 0750 1032
H003 1469 1696 1976
H004 1349 1561 1836
H005 2940 3660 3834
H006 3006 3823 4008
H007 5072 6495 6688
H008 4633 5961 6215
H009 2246 2880 3039
H010 0068 0018 0028
Table 6 Correlation weights for the calculation of D(ao1EC)
UnauthenticatedDownload Date | 82319 947 PM
EA Castro et al Central European Journal of Chemistry 2(3) 2004 500ndash523 513
Probe 1 Probe 2 Probe 3
Correlation weights of the ak values
H 1440 1230 0975
C 1076 0974 1113
Cl 0953 1128 1100
Correlation weights of the NNC values
0110 1353 0926 0929
0320 1188 1025 0988
0321 1067 1051 1200
0330 1663 0760 1051
Correlation weights of the NCl values
H000 1368 0963 0997
H001 1197 0926 0974
H002 1073 0900 0950
H003 1180 0950 0975
H004 0996 0900 0938
H005 1351 1025 1025
H006 1218 0999 1000
H007 1443 1073 1050
H008 1379 1071 1037
H009 0980 0964 0950
H010 0623 0855 0878
Table 7 Correlation weights for the calculation of D(aNNC)
UnauthenticatedDownload Date | 82319 947 PM
514 EA Castro et al Central European Journal of Chemistry 2(3) 2004 500ndash523
n() Molecule D(a0EC) log Sw Eq (5) Residue
- biphenyl 119473 -431 -429 -0023 4-monochlorobiphenyl 119128 -520 -519 -0018 24rsquo-dichlorobiphenyl 118818 -528 -599 07111 33rsquo-dichlorobiphenyl 118818 -580 -599 01912 34-dichlorobiphenyl 118818 -639 -599 -04015 44rsquo-dichlorobiphenyl 118818 -656 -599 -05718 22rsquo5-trichlorobiphenyl 118654 -602 -642 04031 24rsquo5-trichlorobiphenyl 118654 -625 -642 01737 344rsquo-trichlorobiphenyl 118654 -706 -642 -06444 22rsquo35rsquo-tetrachlorobiphenyl 118295 -647 -735 08852 22rsquo55rsquo-tetrachlorobiphenyl 118295 -700 -735 03566 23rsquo44rsquo-tetrachlorobiphenyl 118295 -668 -735 06775 244rsquo6-tetrachlorobiphenyl 118295 -694 -735 04177 33rsquo44rsquo-tetrachlorobiphenyl 118295 -853 -735 -11880 33rsquo55rsquo-tetrachlorobiphenyl 118295 -854 -735 -11983 22rsquo33rsquo5-pentachlorobiphenyl 118300 -696 -734 03886 22rsquo345-pentachlorobiphenyl 118300 -721 -734 01387 22rsquo345rsquo-pentachlorobiphenyl 118300 -791 -734 -05788 22rsquo346-pentachlorobiphenyl 118300 -743 -734 -009101 22rsquo455rsquo-pentachlorobiphenyl 118300 -733 -734 001104 22rsquo466rsquo-pentachlorobiphenyl 118300 -732 -734 002118 23rsquo44rsquo5-pentachlorobiphenyl 118300 -739 -734 -005128 22rsquo33rsquo44rsquo-hexachlorobiphenyl 117976 -901 -818 -083129 22rsquo33rsquo45-hexachlorobiphenyl 117976 -807 -818 011138 22rsquo344rsquo5rsquo-hexachlorobiphenyl 117976 -832 -818 -014151 22rsquo355rsquo6-hexachlorobiphenyl 117976 -742 -818 076183 22rsquo344rsquo5rsquo6-heptachlorobiphenyl 117893 -792 -840 048187 22rsquo34rsquo55rsquo6-heptachlorobiphenyl 117893 -894 -840 -054202 22rsquo33rsquo55rsquo66rsquo-octachlorobiphenyl 117608 -915 -914 -001208 22rsquo33rsquo455rsquo66rsquo-nonachlorobiphenyl 117124 -1041 -1040 -001209 decachlorobiphenyl 116657 -1162 -1161 -001
Average absolute deviation = 038() IUPAC no
Table 8a Modeling of the PCBs solubility with Eq (5) based on D(a0EC) - training set
UnauthenticatedDownload Date | 82319 947 PM
EA Castro et al Central European Journal of Chemistry 2(3) 2004 500ndash523 515
n Molecule D(a0EC) log Sw Eq (5) Residue
1 2-monochlorobiphenyl 119128 -454 -519 0654 22rsquo-dichlorobiphenyl 118818 -527 -599 07210 26-dichlorobiphenyl 118818 -521 -599 07822 234rsquo-trichlorobiphenyl 118654 -626 -642 01624 236-trichlorobiphenyl 118654 -629 -642 01326 23rsquo5-trichlorobiphenyl 118654 -601 -642 04128 244rsquo-trichlorobiphenyl 118654 -621 -642 02129 245-trichlorobiphenyl 118654 -627 -642 01530 246-trichlorobiphenyl 118654 -614 -642 02833 2rsquo34-trichlorobiphenyl 118654 -629 -642 01340 22rsquo33rsquo-tetrachlorobiphenyl 118295 -728 -735 00747 22rsquo44rsquo-tetrachlorobiphenyl 118295 -651 -735 08449 22rsquo45rsquo-tetrachlorobiphenyl 118295 -657 -735 07853 22rsquo56rsquo-tetrachlorobiphenyl 118295 -708 -735 02754 22rsquo66rsquo-tetrachlorobiphenyl 118295 -721 -735 01461 2345-tetrachlorobiphenyl 118295 -716 -735 01970 23rsquo4rsquo5-tetrachlorobiphenyl 118295 -725 -735 01082 22rsquo33rsquo4-pentachlorobipheny 118300 -705 -734 029116 23456-pentachlorobiphenyl 118300 -792 -734 -058134 22rsquo33rsquo56-hexachlorobiphenyl 117976 -860 -818 -042136 22rsquo33rsquo66rsquo-hexachlorobiphenyl 117976 -865 -818 -047141 22rsquo3455rsquo-hexachlorobiphenyl 117976 -768 -818 050153 22rsquo44rsquo55rsquo-hexachlorobiphenyl 117976 -856 -818 -038155 22rsquo44rsquo66rsquo-hexachlorobiphenyl 117976 -871 -818 -053156 233rsquo44rsquo5-hexachlorobiphenyl 117976 -782 -818 036158 233rsquo44rsquo6-hexachlorobiphenyl 117976 -766 -818 052171 22rsquo33rsquo44rsquo6-heptachlorobiphenyl 117893 -830 -840 010185 22rsquo3455rsquo6-heptachlorobiphenyl 117893 -846 -840 -006194 22rsquo33rsquo44rsquo55rsquo-octachlorobiphenyl 117608 -916 -914 -002206 22rsquo33rsquo44rsquo55rsquo6-nonachlorobiphenyl 117124 -1026 -1040 014
Average absolute deviation = 035
Table 8b Modeling of the PCBs solubility with Eq (5) based on D(a0EC) - test set
UnauthenticatedDownload Date | 82319 947 PM
516 EA Castro et al Central European Journal of Chemistry 2(3) 2004 500ndash523
n Molecule D(a1EC) log Sw Eq (6) Residue
- biphenyl 65891 -431 -428 -0033 4-monochlorobiphenyl 65406 -520 -519 -0018 24rsquo-dichlorobiphenyl 64978 -528 -599 07111 33rsquo-dichlorobiphenyl 64978 -580 -599 01912 34-dichlorobiphenyl 64978 -639 -599 -04015 44rsquo-dichlorobiphenyl 64978 -656 -599 -04318 22rsquo5-trichlorobiphenyl 64748 -602 -642 04031 24rsquo5-trichlorobiphenyl 64748 -625 -642 01737 344rsquo-trichlorobiphenyl 64748 -706 -642 -06444 22rsquo35rsquo-tetrachlorobiphenyl 64261 -647 -733 08652 22rsquo55rsquo-tetrachlorobiphenyl 64261 -700 -733 03366 23rsquo44rsquo-tetrachlorobiphenyl 64261 -668 -733 06575 244rsquo6-tetrachlorobiphenyl 64261 -694 -733 03977 33rsquo44rsquo-tetrachlorobiphenyl 64261 -853 -733 -12080 33rsquo55rsquo-tetrachlorobiphenyl 64261 -854 -733 -12183 22rsquo33rsquo5-pentachlorobiphenyl 64258 -696 -734 03886 22rsquo345-pentachlorobiphenyl 64258 -721 -734 01387 22rsquo345rsquo-pentachlorobiphenyl 64258 -791 -734 -05788 22rsquo346-pentachlorobiphenyl 64258 -743 -734 -009101 22rsquo455rsquo-pentachlorobiphenyl 64258 -733 -734 001104 22rsquo466rsquo-pentachlorobiphenyl 64258 -732 -734 002118 23rsquo44rsquo5-pentachlorobiphenyl 64258 -739 -734 -005128 22rsquo33rsquo44rsquo-hexachlorobiphenyl 63802 -901 -819 -082129 22rsquo33rsquo45-hexachlorobiphenyl 63802 -807 -819 012138 22rsquo344rsquo5rsquo-hexachlorobiphenyl 63802 -832 -819 -013151 22rsquo355rsquo6-hexachlorobiphenyl 63802 -742 -819 077183 22rsquo344rsquo5rsquo6-heptachlorobiphenyl 63682 -792 -842 050187 22rsquo34rsquo55rsquo6-heptachlorobiphenyl 63682 -894 -842 -052202 22rsquo33rsquo55rsquo66rsquo-octachlorobiphenyl 63295 -915 -914 -001208 22rsquo33rsquo455rsquo66rsquo-nonachlorobiphenyl 62630 -1041 -1038 -003209 decachlorobiphenyl 61980 -1162 -1160 -002
Average absolute deviation = 038
Table 9a Modeling of the PCBs solubility with Eq (6) based on D(a1EC) - training set
UnauthenticatedDownload Date | 82319 947 PM
EA Castro et al Central European Journal of Chemistry 2(3) 2004 500ndash523 517
n Molecule D(a1EC) log Sw Eq (6) Residue
1 2-monochlorobiphenyl 65406 -454 -519 0654 22rsquo-dichlorobiphenyl 64978 -527 -599 07210 26-dichlorobiphenyl 64978 -521 -599 07822 234rsquo-trichlorobiphenyl 64748 -626 -642 01624 236-trichlorobiphenyl 64748 -629 -642 01326 23rsquo5-trichlorobiphenyl 64748 -601 -642 04128 244rsquo-trichlorobiphenyl 64748 -621 -642 02129 245-trichlorobiphenyl 64748 -627 -642 01530 246-trichlorobiphenyl 64748 -614 -642 02833 2rsquo34-trichlorobiphenyl 64748 -629 -642 01340 22rsquo33rsquo-tetrachlorobiphenyl 64261 -728 -733 00547 22rsquo44rsquo-tetrachlorobiphenyl 64261 -651 -733 08249 22rsquo45rsquo-tetrachlorobiphenyl 64261 -657 -733 07653 22rsquo56rsquo-tetrachlorobiphenyl 64261 -708 -733 02554 22rsquo66rsquo-tetrachlorobiphenyl 64261 -721 -733 01261 2345-tetrachlorobiphenyl 64261 -716 -733 01770 23rsquo4rsquo5-tetrachlorobiphenyl 64261 -725 -734 00982 22rsquo33rsquo4-pentachlorobiphenyl 64258 -705 -734 029116 23456-pentachlorobiphenyl 64258 -792 -734 -058134 22rsquo33rsquo56-hexachlorobiphenyl 63802 -860 -819 -041136 22rsquo33rsquo66rsquo-hexachlorobiphenyl 63802 -865 -819 -046141 22rsquo3455rsquo-hexachlorobiphenyl 63802 -768 -819 051153 22rsquo44rsquo55rsquo-hexachlorobiphenyl 63802 -856 -819 -037155 22rsquo44rsquo66rsquo-hexachlorobiphenyl 63802 -871 -819 -052156 233rsquo44rsquo5-hexachlorobiphenyl 63802 -782 -819 037158 233rsquo44rsquo6-hexachlorobiphenyl 63802 -766 -819 053171 22rsquo33rsquo44rsquo6-heptachlorobiphenyl 63682 -830 -842 012185 22rsquo3455rsquo6-heptachlorobiphenyl 63682 -846 -842 -004194 22rsquo33rsquo44rsquo55rsquo-octachlorobiphenyl 63295 -916 -914 -002206 22rsquo33rsquo44rsquo55rsquo6-nonachlorobiphenyl 62630 -1026 -1038 012
Average absolute deviation = 033
Table 9b Modeling of the PCBs solubility with Eq (6) based on D(a1EC) - test set
UnauthenticatedDownload Date | 82319 947 PM
518 EA Castro et al Central European Journal of Chemistry 2(3) 2004 500ndash523
n Molecule D(ao0EC) log Sw Eq (7) Residue
- biphenyl 138911 -431 -431 0003 4-monochlorobiphenyl 137273 -520 -519 -0018 24rsquo-dichlorobiphenyl 135764 -528 -600 07211 33rsquo-dichlorobiphenyl 135764 -580 -600 02012 34-dichlorobiphenyl 135764 -639 -600 -03915 44rsquo-dichlorobiphenyl 135764 -656 -600 -05618 22rsquo5-trichlorobiphenyl 134963 -602 -643 04131 24rsquo5-trichlorobiphenyl 134963 -625 -643 01837 344rsquo-trichlorobiphenyl 134963 -706 -643 -06344 22rsquo35rsquo-tetrachlorobiphenyl 133260 -647 -735 08852 22rsquo55rsquo-tetrachlorobiphenyl 133260 -700 -735 03566 23rsquo44rsquo-tetrachlorobiphenyl 133260 -668 -735 06775 244rsquo6-tetrachlorobiphenyl 133260 -694 -735 04177 33rsquo44rsquo-tetrachlorobiphenyl 133260 -853 -735 -11880 33rsquo55rsquo-tetrachlorobiphenyl 133260 -854 -735 -11983 22rsquo33rsquo5-pentachlorobiphenyl 133252 -696 -735 03986 22rsquo345-pentachlorobiphenyl 133252 -721 -735 01487 22rsquo345rsquo-pentachlorobiphenyl 133252 -791 -735 -05688 22rsquo346-pentachlorobiphenyl 133252 -743 -735 -008101 22rsquo455rsquo-pentachlorobiphenyl 133252 -733 -735 002104 22rsquo466rsquo-pentachlorobiphenyl 133252 -732 -735 003118 23rsquo44rsquo5-pentachlorobiphenyl 133252 -739 -735 -004128 22rsquo33rsquo44rsquo-hexachlorobiphenyl 131692 -901 -819 -082129 22rsquo33rsquo45-hexachlorobiphenyl 131692 -807 -819 012138 22rsquo344rsquo5rsquo-hexachlorobiphenyl 131692 -832 -819 -013151 22rsquo355rsquo6-hexachlorobiphenyl 131692 -742 -819 077183 22rsquo344rsquo5rsquo6-heptachlorobiphenyl 131261 -792 -843 051187 22rsquo34rsquo55rsquo6-heptachlorobiphenyl 131261 -894 -843 -051202 22rsquo33rsquo55rsquo66rsquo-octachlorobiphenyl 129924 -915 -915 000208 22rsquo33rsquo455rsquo66rsquo-nonachlorobiphenyl 127599 -1041 -1040 -001209 decachlorobiphenyl 125352 -1162 -1161 -001
Average absolute deviation = 038
Table 10a Modeling of the PCBs solubility with Eq (7) based on D(ao0EC) - training set
UnauthenticatedDownload Date | 82319 947 PM
EA Castro et al Central European Journal of Chemistry 2(3) 2004 500ndash523 519
n Molecule D(ao0EC) log Sw Eq (7) Residue
1 2-monochlorobiphenyl 137273 -454 -519 0654 22rsquo-dichlorobiphenyl 135764 -527 -600 07310 26-dichlorobiphenyl 135764 -521 -600 07922 234rsquo-trichlorobiphenyl 134963 -626 -643 01724 236-trichlorobiphenyl 134963 -629 -643 01426 23rsquo5-trichlorobiphenyl 134963 -601 -643 04228 244rsquo-trichlorobiphenyl 134963 -621 -643 02229 245-trichlorobiphenyl 134963 -627 -643 01630 246-trichlorobiphenyl 134963 -614 -643 02933 2rsquo34-trichlorobiphenyl 134963 -629 -643 01440 22rsquo33rsquo-tetrachlorobiphenyl 133260 -728 -735 00747 22rsquo44rsquo-tetrachlorobiphenyl 133260 -651 -735 08449 22rsquo45rsquo-tetrachlorobiphenyl 133260 -657 -735 07853 22rsquo56rsquo-tetrachlorobiphenyl 133260 -708 -735 02754 22rsquo66rsquo-tetrachlorobiphenyl 133260 -721 -735 01461 2345-tetrachlorobiphenyl 133260 -716 -735 01970 23rsquo4rsquo5-tetrachlorobiphenyl 133260 -725 -735 01082 22rsquo33rsquo4-pentachlorobiphenyl 133252 -705 -735 030116 23456-pentachlorobiphenyl 133252 -792 -735 -057134 22rsquo33rsquo56-hexachlorobiphenyl 131692 -860 -819 -041136 22rsquo33rsquo66rsquo-hexachlorobiphenyl 131692 -865 -819 -046141 22rsquo3455rsquo-hexachlorobiphenyl 131692 -768 -819 051153 22rsquo44rsquo55rsquo-hexachlorobiphenyl 131692 -856 -819 -037155 22rsquo44rsquo66rsquo-hexachlorobiphenyl 131692 -871 -819 -052156 233rsquo44rsquo5-hexachlorobiphenyl 131692 -782 -819 037158 233rsquo44rsquo6-hexachlorobiphenyl 131692 -766 -819 053171 22rsquo33rsquo44rsquo6-heptachlorobiphenyl 131261 -830 -843 013185 22rsquo3455rsquo6-heptachlorobiphenyl 131261 -846 -843 -003194 22rsquo33rsquo44rsquo55rsquo-octachlorobiphenyl 129924 -916 -915 -001206 22rsquo33rsquo44rsquo55rsquo6-nonachlorobiphenyl 127599 -1026 -1040 014
Average absolute deviation = 035
Table 10b Modeling of the PCBs solubility with Eq (7) based on D(ao0EC) - test set
UnauthenticatedDownload Date | 82319 947 PM
520 EA Castro et al Central European Journal of Chemistry 2(3) 2004 500ndash523
n Molecule D(ao1EC) log Sw Eq(8) Residue
- biphenyl 210491 -431 -430 -0013 4-monochlorobiphenyl 207973 -520 -519 -0018 24rsquo-dichlorobiphenyl 206194 -528 -582 05411 33rsquo-dichlorobiphenyl 206185 -580 -583 00312 34-dichlorobiphenyl 205306 -639 -614 -02515 44rsquo-dichlorobiphenyl 205075 -656 -622 -03418 22rsquo5-trichlorobiphenyl 205681 -602 -601 -00131 24rsquo5-trichlorobiphenyl 204562 -625 -640 01537 344rsquo-trichlorobiphenyl 203119 -706 -691 -01544 22rsquo35rsquo-tetrachlorobiphenyl 202897 -647 -699 05252 22rsquo55rsquo-tetrachlorobiphenyl 203245 -700 -687 -01366 23rsquo44rsquo-tetrachlorobiphenyl 201085 -668 -764 09675 244rsquo6-tetrachlorobiphenyl 201889 -694 -735 04177 33rsquo44rsquo-tetrachlorobiphenyl 200359 -853 -789 -06480 33rsquo55rsquo-tetrachlorobiphenyl 201793 -854 -738 -1168 22rsquo33rsquo5-pentachlorobiphenyl 201662 -696 -743 04786 22rsquo345-pentachlorobiphenyl 202421 -721 -716 -00587 22rsquo345rsquo-pentachlorobiphenyl 202019 -791 -730 -06188 22rsquo346-pentachlorobiphenyl 202499 -743 -713 -030101 22rsquo455rsquo-pentachlorobiphenyl 201479 -733 -750 017104 22rsquo466rsquo-pentachlorobiphenyl 202925 -732 -698 -034118 23rsquo44rsquo5-pentachlorobiphenyl 200036 -739 -801 062128 22rsquo33rsquo44rsquo-hexachlorobiphenyl 199268 -901 -828 -073129 22rsquo33rsquo45-hexachlorobiphenyl 199823 -807 -808 001138 22rsquo344rsquo5rsquo-hexachlorobiphenyl 198728 -832 -847 015151 22rsquo355rsquo6-hexachlorobiphenyl 200054 -742 -800 058183 22rsquo344rsquo5rsquo6-heptachlorobiphenyl 198958 -792 -839 047187 22rsquo34rsquo55rsquo6-heptachlorobiphenyl 198763 -894 -846 -048202 22rsquo33rsquo55rsquo66rsquo-octachlorobiphenyl 196833 -915 -914 -001208 22rsquo33rsquo455rsquo66rsquo-nonachlorobiphenyl 193267 -1041 -1041 000209 decachlorobiphenyl 189910 -1162 -1160 -002
Average absolute deviation = 033
Table 11a Modeling of the PCBs solubility with Eq (8) based on D(ao1EC) - training set
UnauthenticatedDownload Date | 82319 947 PM
EA Castro et al Central European Journal of Chemistry 2(3) 2004 500ndash523 521
n Molecule D(ao1EC) log Sw Eq(8) Residue
1 2-monochlorobiphenyl 209092 -454 -480 0264 22rsquo-dichlorobiphenyl 207313 -527 -543 01610 26-dichlorobiphenyl 207391 -521 -540 01922 234rsquo-trichlorobiphenyl 204214 -626 -653 02724 236-trichlorobiphenyl 205411 -629 -610 -01926 23rsquo5-trichlorobiphenyl 205117 -601 -621 02028 244rsquo-trichlorobiphenyl 203845 -621 -666 04529 245-trichlorobiphenyl 204076 -627 -657 03030 246-trichlorobiphenyl 204880 -614 -629 01533 2rsquo34-trichlorobiphenyl 204238 -629 -652 02340 22rsquo33rsquo-tetrachlorobiphenyl 202549 -728 -712 -01647 22rsquo44rsquo-tetrachlorobiphenyl 200359 -651 -789 13849 22rsquo45rsquo-tetrachlorobiphenyl 202528 -657 -712 05553 22rsquo56rsquo-tetrachlorobiphenyl 203887 -708 -664 -04454 22rsquo66rsquo-tetrachlorobiphenyl 204529 -721 -641 -08061 2345-tetrachlorobiphenyl 202582 -716 -710 -00670 23rsquo4rsquo5-tetrachlorobiphenyl 201802 -725 -738 01382 22rsquo33rsquo4-pentachlorobiphenyl 201671 -705 -743 038116 23456-pentachlorobiphenyl 202877 -792 -700 -092134 22rsquo33rsquo56-hexachlorobiphenyl 199706 -860 -812 -048136 22rsquo33rsquo66rsquo-hexachlorobiphenyl 200858 -865 -772 -093141 22rsquo3455rsquo-hexachlorobiphenyl 200171 -768 -796 028153 22rsquo44rsquo55rsquo-hexachlorobiphenyl 198188 -856 -866 010155 22rsquo44rsquo66rsquo-hexachlorobiphenyl 199796 -871 -809 -062156 233rsquo44rsquo5-hexachlorobiphenyl 198728 -782 -847 065158 233rsquo44rsquo6-hexachlorobiphenyl 198806 -766 -844 078171 22rsquo33rsquo44rsquo6-heptachlorobiphenyl 199498 -830 -820 -010185 22rsquo3455rsquo6-heptachlorobiphenyl 200941 -846 -769 -077194 22rsquo33rsquo44rsquo55rsquo-octachlorobiphenyl 197067 -916 -906 -010206 22rsquo33rsquo44rsquo55rsquo6-nonachlorobiphenyl 193384 -1026 -1037 011
Average absolute deviation = 040
Table 11b Modeling of the PCBs solubility with Eq (8) based on D(ao1EC) - test set
UnauthenticatedDownload Date | 82319 947 PM
522 EA Castro et al Central European Journal of Chemistry 2(3) 2004 500ndash523
n Molecule D(aNNC) log Sw Eq (9) Residue
- biphenyl 56206 -431 -433 0023 4-monochlorobiphenyl 55669 -520 -523 0038 24rsquo-dichlorobiphenyl 55179 -528 -604 07611 33rsquo-dichlorobiphenyl 55179 -580 -604 02412 34-dichlorobiphenyl 55179 -639 -604 -03515 44rsquo-dichlorobiphenyl 55179 -656 -604 -05218 22rsquo5-trichlorobiphenyl 54920 -602 -647 04531 24rsquo5-trichlorobiphenyl 54920 -625 -647 02237 344rsquo-trichlorobiphenyl 54920 -706 -647 -05944 22rsquo35rsquo-tetrachlorobiphenyl 54370 -647 -738 09152 22rsquo55rsquo-tetrachlorobiphenyl 54370 -700 -738 03866 23rsquo44rsquo-tetrachlorobiphenyl 54370 -668 -738 07075 244rsquo6-tetrachlorobiphenyl 54370 -694 -738 04477 33rsquo44rsquo-tetrachlorobiphenyl 54370 -853 -738 -11580 33rsquo55rsquo-tetrachlorobiphenyl 54370 -854 -738 -11683 22rsquo33rsquo5-pentachlorobiphenyl 54359 -696 -740 04486 22rsquo345-pentachlorobiphenyl 54359 -721 -740 01987 22rsquo345rsquo-pentachlorobiphenyl 54359 -791 -740 -05188 22rsquo346-pentachlorobiphenyl 54359 -743 -740 -003101 22rsquo455rsquo-pentachlorobiphenyl 54359 -733 -740 007104 22rsquo466rsquo-pentachlorobiphenyl 54359 -732 -740 008118 23rsquo44rsquo5-pentachlorobiphenyl 54359 -739 -740 001128 22rsquo33rsquo44rsquo-hexachlorobiphenyl 53860 -901 -823 -078129 22rsquo33rsquo45-hexachlorobiphenyl 53860 -807 -823 016138 22rsquo344rsquo5rsquo-hexachlorobiphenyl 53860 -832 -823 -009151 22rsquo355rsquo6-hexachlorobiphenyl 53860 -742 -823 081183 22rsquo344rsquo5rsquo6-heptachlorobiphenyl 53719 -792 -846 054187 22rsquo34rsquo55rsquo6-heptachlorobiphenyl 53719 -894 -846 -048202 22rsquo33rsquo55rsquo66rsquo-octachlorobiphenyl 53289 -915 -917 002208 22rsquo33rsquo455rsquo66rsquo-nonachlorobiphenyl 52524 -1041 -1044 003209 decachlorobiphenyl 51801 -1162 -1164 002
Average absolute deviation = 039
Table 12a Model of the PCBs solubility with Eq (9) based on D(aNNC) - training set
UnauthenticatedDownload Date | 82319 947 PM
EA Castro et al Central European Journal of Chemistry 2(3) 2004 500ndash523 523
n Molecule D(aNNC) log Sw Eq (9) Residue
1 2-monochlorobiphenyl 55669 -454 -523 0694 22rsquo-dichlorobiphenyl 55179 -527 -604 07710 26-dichlorobiphenyl 55179 -521 -604 08322 234rsquo-trichlorobiphenyl 54920 -626 -647 02124 236-trichlorobiphenyl 54920 -629 -647 01826 23rsquo5-trichlorobiphenyl 54920 -601 -647 04628 244rsquo-trichlorobiphenyl 54920 -621 -647 02629 245-trichlorobiphenyl 54920 -627 -647 02030 246-trichlorobiphenyl 54920 -614 -647 03333 2rsquo34-trichlorobiphenyl 54920 -629 -647 01840 22rsquo33rsquo-tetrachlorobiphenyl 54370 -728 -738 01047 22rsquo44rsquo-tetrachlorobiphenyl 54370 -651 -738 08749 22rsquo45rsquo-tetrachlorobiphenyl 54370 -657 -738 08153 22rsquo56rsquo-tetrachlorobiphenyl 54370 -708 -738 03054 22rsquo66rsquo-tetrachlorobiphenyl 54370 -721 -738 01761 2345-tetrachlorobiphenyl 54370 -716 -738 02270 23rsquo4rsquo5-tetrachlorobiphenyl 54370 -725 -738 01382 22rsquo33rsquo4-pentachlorobiphenyl 54359 -705 -740 035116 23456-pentachlorobiphenyl 54359 -792 -740 -052134 22rsquo33rsquo56-hexachlorobiphenyl 53860 -860 -823 -037136 22rsquo33rsquo66rsquo-hexachlorobiphenyl 53860 -865 -823 -042141 22rsquo3455rsquo-hexachlorobiphenyl 53860 -768 -823 055153 22rsquo44rsquo55rsquo-hexachlorobiphenyl 53860 -856 -823 -033155 22rsquo44rsquo66rsquo-hexachlorobiphenyl 53860 -871 -823 -048156 233rsquo44rsquo5-hexachlorobiphenyl 53860 -782 -823 041158 233rsquo44rsquo6-hexachlorobiphenyl 53860 -766 -823 057171 22rsquo33rsquo44rsquo6-heptachlorobiphenyl 53719 -830 -846 016185 22rsquo3455rsquo6-heptachlorobiphenyl 53719 -846 -846 000194 22rsquo33rsquo44rsquo55rsquo-octachlorobiphenyl 53289 -916 -917 001206 22rsquo33rsquo44rsquo55rsquo6-nonachlorobiphenyl 52524 -1026 -1044 018
Average absolute deviation = 037
Table 12b Model of the PCBs solubility with Eq (9) based on D(aNNC) - test set
UnauthenticatedDownload Date | 82319 947 PM
504 EA Castro et al Central European Journal of Chemistry 2(3) 2004 500ndash523
et al was 032 (see Table 6 in Ref 12) which is smaller than the present results However
since the authors did not divide the total molecular set into a training and a test set the
solubilities calculated from their calculation of fusion enthalpies are not true predictions
as are the results of this work
4 Conclusion
The optimization of correlation weights of local and global graph invariants in the LHFG
andor GAO approaches may be considered a reasonably good tool to predict the Sw of
the PCBs for the molecular set under consideration in the present study The relative
deviations are relatively low and true predictions are satisfactory In fact from a general
viewpoint the average absolute deviations are rather small and in only one case have
we found a relatively large deviation for a member of the test set We conclude that
the present approach based on the optimization of correlation weights of local and global
graph invariants is a suitable way of predicting Sw of PCBs This finding is in line with our
previous findings about these special kinds of molecular descriptors Global descriptors
appear to be better variables than local ones in calculating Sw of this particular set of
PCBs
Acknowledgment
Authors thanks valuable comments made by two anonymous referees which have been
very helpful to improve the final version of this article
References
[1] F Wania and D Mackay ldquoGlobal Fractionation and Cold Condensation of LowVolatility Organochlorine Compounds in Polar Regionsrdquo AMBIO Vol 22 (1993)pp 10ndash18
[2] Agency for Toxic Substances and Disease Registry (ATSDR) 1993 ToxicologicalProfile for Selected PCBs Atlanta US Public Health Service US Department ofHealth and Human Services
[3] JD McKinney and CL Waller ldquoPolychlorinated Biphenyls as Hormonally ActiveStructural Analoguesrdquo Environ Health Perspect Vol 102 (1994) pp 290ndash297
[4] A Brouwer MP Longnecker LS Birnbaum J Cogliano P Kostyniak J MooreS Schantz and G Winneke ldquoCharacterization of Potential Endocrine-Related HealthEffects at Low-Dose Levels of Expopsure to PCBsldquo Environ Health Perspect Vol107 (1999) pp 639ndash649
[5] US Environmental Protection Agency 1994 Integrated Risk Information System(IRIS) on PCBs Cincinnati OH Environmental Criteria and Assesment OfficeOffice of Health and Environmental Assessment Office of Research and Development
[6] US Environmental Protection Agency 1996 PCBs Cancer Dose-ResponseAssessment and Application to Environmental Mixtures Report EPA 600P-96002FUnauthenticated
Download Date | 82319 947 PM
EA Castro et al Central European Journal of Chemistry 2(3) 2004 500ndash523 505
[7] P Ruelle and UW Kesserling ldquoAqueous Solubility Prediction of EnvironmentallyImportant Chemicals from the Mobile Order Thermodynamicrdquo Chemosphere Vol34 (1997) pp 275ndash298
[8] P Ruelle A Cuendet and UW Kesselring ldquoHydrophobic and Solvation Effects onthe Solubility of Hydroxysteroids in Various Solvents Quantitative and QualitativeAssessment by Application of the Mobile Order and Disorder Theoryrdquo PerspectiveDrug Discovery Design Vol 18 (2000) pp 61ndash112 and references herein
[9] WJ Doucette and AW Andren ldquoEstimation of OctanolWater PartitionCoefficients Evaluation of Six Methods for Highly Hydrophobic AromaticHydrocarbonsldquo Chemosphere Vol 17 (1988) pp 345ndash359
[10] R Kuhne R-U Ebert F Kleint G Schmidt and G Schuurmann ldquoGroupContribution Methods to Estimate Water Solubility of Organic ChemicalsrdquoChemosphere Vol30 (1995) pp 2061ndash2077
[11] TT Blair E Gifford WE Acree Jr and C-C Tsai ldquoQuantitativeStructure-Property Relationships for Aqueous Solubilities of Halogenated AromaticCompoundsrdquo Phys Chem Liq Vol 24 (1992) pp 137ndash160
[12] S Puri JS Chickos and WJ Welsh ldquoThree-Dimensional Quantitative Structurendash Property Relationship (3D-QSPR) Models for Prediction of ThermodynamicProperties of Polychlorinated Biphenyls (PCBs) Enthalpies of Fusion and TheirApplication to Estimates of Enthalpies of Sublimation and Aqueous Solubilitiesrdquo JChem Inf Comput Sci Vol 43 (2003) pp 55ndash62
[13] RD Cramer III DE Patterson and JE Bunce ldquoComparative Molecular FieldAnalysis (CoMFA) 1 Effect of Shape on Binding of Steroids to Carriers ProteinsrdquoJ Am Chem Soc Vol 110 (1988) pp 5959ndash5967
[14] G Klebe ldquoStructural Alignment of Moleculesldquo In H Kubinyi(Ed) 3D-QSAR inDrug Design ESCOM Leiden 1993 pp 173ndash199
[15] TI Oprea and CL Waller ldquoTheoretical and Practical Aspects of Three DimensionalQuantitative Structure-Activity Relationshipsldquo In KB Lipkowitz and DBBoyd(Eds) Reviews in Computational Chemistry Vol 11 Wiley New York 1997pp 127ndash182
[16] PJ Peruzzo DJG Marino EA Castro and AA Toropov ldquoCalculation of pKValues of Flavylium Salts from the Optimization of Correlation Weights of LocalGraph Invariantsrdquo J Mol Struct THEOCHEM Vol 572 (2001) pp 53ndash60
[17] DJG Marino PJ Peruzzo EA Castro and AA Toropov ldquoQSAR CarcinogenicStudy of Methylated Polycyclic Aromatic Hydrocarbons Based on TopologicalDescriptors Derived from Distance Matrices and Correlation Weights of LocalGraph Invariantsrdquo Internet Electron J Mol Des Vol 1 (2002) pp 108ndash133httpwwwbiochempresscom
[18] AA Toropov and AP Toropova ldquoOptimization of Correlation Weights of the LocalGraph Invariants Use of the Enthalpies of Formation of Complex Compounds forthe QSPR Modelingrdquo Russ J Coord Chem Vol 24 (1998) pp 81ndash85
[19] AA Toropov and AP Toropova ldquoModeling of Acyclic Compounds Normal BoilingPoints by Correlation Weighting of Nearest Neighboring Codesrdquo J Mol StructTHEOCHEM Vol 581 (2002) pp 11ndash15
[20] AA Toropov OM Nabiev PR Duchowicz EA Castro and F Torrens ldquoQSPRModeling of Hydrocarbon Dipole Moments by Means of Correlation Weighting ofLocal Graph Invariantsrdquo J Theor Comp Chem Vol 2 (2003) pp 139ndash146Unauthenticated
Download Date | 82319 947 PM
506 EA Castro et al Central European Journal of Chemistry 2(3) 2004 500ndash523
[21] DJG Marino PJ Peruzzo EA Castro and AA Toropov ldquoQSPR Modeling ofLipophilicity by Means of Correlation Weights of Local Graph Invariantsrdquo InternetElect J Molec Design Vol 2 (2003) pp 334ndash347
[22] AA Toropov PR Duchowicz and EA Castro ldquoStructure-Toxicity Relationshipsfor Aliphatic Compounds Based on Correlation Weighting of Local Graph InvariantsrdquoInt J Mol Sci Vol 2 (2003) pp 272ndash283
[23] PR Duchowicz EA Castro and AA Toropov ldquoQSPR Modeling of Normal BoilingPoints of Aldehydes Ketones and Esters by Means of Nearest Neighboring CodesCorrelation Weightingrdquo J Arg Chem Soc Vol 90 (2002) pp 91ndash107
[24] PR Duchowicz EA Castro and AA Toropov ldquoImproved QSPR Analysis ofStandard Entropy of Acyclic and Aromatic Compounds Using Optimized CorrelationWeights of Linear Graph Invariantsrdquo Comp Chem Vol 26 (2002) pp 327ndash332
UnauthenticatedDownload Date | 82319 947 PM
EA Castro et al Central European Journal of Chemistry 2(3) 2004 500ndash523 507
Training Set (n = 31) Test Set (n = 30) Complete set (n = 61)Descriptor r s F r s F r s F
Probe 1 D(a0EC) 09143 0609 148 09623 0404 351 09320 0514 390Probe 2 D(a0EC) 09143 0609 148 09623 0404 351 09320 0514 390Probe 3 D(a0EC) 09143 0609 148 09623 0404 351 09320 0514 390Probe 1 D(a1EC) 09143 0609 148 09623 0404 351 09320 0514 390Probe 2 D(a1EC) 09143 0609 148 09623 0404 351 09320 0514 390Probe 3 D(a1EC) 09143 0609 148 09623 0404 351 09320 0514 390Probe 1 D(ao0EC) 09140 0609 148 09620 0404 351 09320 0514 390Probe 2 D(ao0EC) 09140 0609 148 09620 0404 351 09320 0514 390Probe 3 D(ao0EC) 09140 0609 148 09620 0404 351 09320 0514 390Probe 1 D(ao1EC) 09301 0552 186 09328 0477 187 09306 0512 382Probe 2 D(ao1EC) 09301 0552 186 09330 0477 188 09307 0512 382Probe 3 D(ao1EC) 09301 0552 186 09331 0476 189 09308 0512 383Probe 1 D(aNNC) 09143 0609 148 09623 0404 351 09320 0514 390Probe 2 D(aNNC) 09143 0609 148 09623 0404 351 09320 0514 390Probe 3 D(aNNC) 09143 0609 148 09623 0404 351 09320 0514 390
r is the linear correlation coefficients is the standard error of estimatesF is the Fischer ratio
Table 1 Statistical characteristics of PCB solubility models based on local graph invariants
UnauthenticatedDownload Date | 82319 947 PM
508 EA Castro et al Central European Journal of Chemistry 2(3) 2004 500ndash523
Training Set (n = 31) Test Set (n = 30) Complete set (n = 61)Descriptor r s F r s F r s F
Probe 1 D(a0EC) 09372 0525 209 09620 0437 347 09429 0479 473Probe 2 D(a0EC) 09371 0525 209 09626 0437 353 09430 0479 474Probe 3 D(a0EC) 09372 0525 209 09627 0436 354 09431 0479 474Probe 1 D(a1EC) 09372 0524 209 09629 0434 356 09432 0478 476Probe 2 D(a1EC) 09372 0525 209 09619 0434 347 09430 0478 474Probe 3 D(a1EC) 09372 0525 209 09631 0434 358 09432 0478 476Probe 1 D(ao0EC) 09372 0524 209 09627 0434 354 09432 0478 475Probe 2 D(ao0EC) 09372 0524 209 09625 0435 353 09431 0479 474Probe 3 D(ao0EC) 09372 0524 209 09626 0435 354 09431 0478 475Probe 1 D(ao1EC) 09533 0454 289 09141 0524 142 09374 0486 428Probe 2 D(ao1EC) 09534 0454 290 09140 0524 142 09375 0485 428Probe 3 D(ao1EC) 09536 0453 291 09136 0524 141 09375 0485 428Probe 1 D(aNNC) 09372 0524 209 09627 0433 355 09433 0478 476Probe 2 D(aNNC) 09371 0525 209 09621 0432 349 09432 0477 475Probe 3 D(aNNC) 09371 0525 209 09619 0435 347 09430 0479 473
Table 2 Statistical characteristics of PCB solubility models based on local and global graphinvariants
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EA Castro et al Central European Journal of Chemistry 2(3) 2004 500ndash523 509
Probe 1 Probe 2 Probe 3
Correlation weights of the ak values
H 1140 1037 1140
C 3583 1517 1191
Cl 0898 0889 0934
Correlation weights of the 0EC values
0001 2986 1505 1235
0003 2837 1948 1384
Correlation weights of the NCl values
H000 1173 1287 1221
H001 1070 1199 1113
H002 1002 1128 1045
H003 1080 1150 1099
H004 0963 1046 0988
H005 1210 1200 1198
H006 1128 1113 1105
H007 1287 1195 1230
H008 1244 1150 1188
H009 1002 0950 0965
H010 0777 0769 0750
Table 3 Correlation weights for the calculation of D(a0EC)
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510 EA Castro et al Central European Journal of Chemistry 2(3) 2004 500ndash523
Probe 1 Probe 2 Probe 3
Correlation weights of the ak values
H 1353 1100 1200
C 1517 1026 0866
Cl 1015 0923 0834
Correlation weights of the 1EC values
0003 1655 1128 1339
0007 1315 1200 1298
0009 1635 0900 1187
Correlation weights of the NCl values
H000 1187 1098 1304
H001 1040 1019 1150
H002 0950 0963 1052
H003 1058 1019 1156
H004 0909 0923 0998
H005 1244 1100 1353
H006 1126 1037 1240
H007 1344 1141 1458
H008 1295 1120 1421
H009 0968 0923 1049
H010 0656 0750 0710
Table 4 Correlation weights for the calculation of D(a1EC)
UnauthenticatedDownload Date | 82319 947 PM
EA Castro et al Central European Journal of Chemistry 2(3) 2004 500ndash523 511
Probe 1 Probe 2 Probe 3
Correlation weights of the aok values
1s1 2022 2048 2457
1s2 0616 0650 0834
2p2 1562 1307 2416
2s2 0649 0720 0569
2p6 0686 0804 0615
3s2 0723 0703 0689
3p5 0620 0745 0554
Correlation weights of the 0EC values
0003 0656 0673 0590
0007 2281 2488 2125
0009 1380 2092 1501
0011 0568 0731 0598
Correlation weights of the N3p5 values
H000 1497 1517 1615
H001 1102 1149 1163
H002 0836 0920 0860
H003 1278 1262 1360
H004 0818 0857 0849
H005 2053 1863 2252
H006 1736 1588 1912
H007 2548 2238 2838
H008 2454 2139 2737
H009 1372 1230 1497
H010 0368 0363 0368
Table 5 Correlation weights for the calculation of D(ao0EC)
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512 EA Castro et al Central European Journal of Chemistry 2(3) 2004 500ndash523
Probe 1 Probe 2 Probe 3
Correlation weights of the aok values
1s1 3038 2194 3452
1s2 1170 1192 0600
2p2 4861 7942 15895
2s2 0781 1073 1171
2p6 0773 0839 0714
3s2 0711 0703 0692
3p5 0813 0579 0885
Correlation weights of the 1EC values
0021 2790 2828 2757
0033 0604 0651 0769
0045 2372 2893 2561
0051 1596 1945 1755
0057 1893 2188 1944
0063 1302 1467 1381
0069 1360 1410 1275
0075 0946 0909 0912
0081 1069 0951 0930
0093 0804 0530 0617
Correlation weights of the N3p5 values
H000 0459 0318 0424
H001 0812 0723 1001
H002 0785 0750 1032
H003 1469 1696 1976
H004 1349 1561 1836
H005 2940 3660 3834
H006 3006 3823 4008
H007 5072 6495 6688
H008 4633 5961 6215
H009 2246 2880 3039
H010 0068 0018 0028
Table 6 Correlation weights for the calculation of D(ao1EC)
UnauthenticatedDownload Date | 82319 947 PM
EA Castro et al Central European Journal of Chemistry 2(3) 2004 500ndash523 513
Probe 1 Probe 2 Probe 3
Correlation weights of the ak values
H 1440 1230 0975
C 1076 0974 1113
Cl 0953 1128 1100
Correlation weights of the NNC values
0110 1353 0926 0929
0320 1188 1025 0988
0321 1067 1051 1200
0330 1663 0760 1051
Correlation weights of the NCl values
H000 1368 0963 0997
H001 1197 0926 0974
H002 1073 0900 0950
H003 1180 0950 0975
H004 0996 0900 0938
H005 1351 1025 1025
H006 1218 0999 1000
H007 1443 1073 1050
H008 1379 1071 1037
H009 0980 0964 0950
H010 0623 0855 0878
Table 7 Correlation weights for the calculation of D(aNNC)
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514 EA Castro et al Central European Journal of Chemistry 2(3) 2004 500ndash523
n() Molecule D(a0EC) log Sw Eq (5) Residue
- biphenyl 119473 -431 -429 -0023 4-monochlorobiphenyl 119128 -520 -519 -0018 24rsquo-dichlorobiphenyl 118818 -528 -599 07111 33rsquo-dichlorobiphenyl 118818 -580 -599 01912 34-dichlorobiphenyl 118818 -639 -599 -04015 44rsquo-dichlorobiphenyl 118818 -656 -599 -05718 22rsquo5-trichlorobiphenyl 118654 -602 -642 04031 24rsquo5-trichlorobiphenyl 118654 -625 -642 01737 344rsquo-trichlorobiphenyl 118654 -706 -642 -06444 22rsquo35rsquo-tetrachlorobiphenyl 118295 -647 -735 08852 22rsquo55rsquo-tetrachlorobiphenyl 118295 -700 -735 03566 23rsquo44rsquo-tetrachlorobiphenyl 118295 -668 -735 06775 244rsquo6-tetrachlorobiphenyl 118295 -694 -735 04177 33rsquo44rsquo-tetrachlorobiphenyl 118295 -853 -735 -11880 33rsquo55rsquo-tetrachlorobiphenyl 118295 -854 -735 -11983 22rsquo33rsquo5-pentachlorobiphenyl 118300 -696 -734 03886 22rsquo345-pentachlorobiphenyl 118300 -721 -734 01387 22rsquo345rsquo-pentachlorobiphenyl 118300 -791 -734 -05788 22rsquo346-pentachlorobiphenyl 118300 -743 -734 -009101 22rsquo455rsquo-pentachlorobiphenyl 118300 -733 -734 001104 22rsquo466rsquo-pentachlorobiphenyl 118300 -732 -734 002118 23rsquo44rsquo5-pentachlorobiphenyl 118300 -739 -734 -005128 22rsquo33rsquo44rsquo-hexachlorobiphenyl 117976 -901 -818 -083129 22rsquo33rsquo45-hexachlorobiphenyl 117976 -807 -818 011138 22rsquo344rsquo5rsquo-hexachlorobiphenyl 117976 -832 -818 -014151 22rsquo355rsquo6-hexachlorobiphenyl 117976 -742 -818 076183 22rsquo344rsquo5rsquo6-heptachlorobiphenyl 117893 -792 -840 048187 22rsquo34rsquo55rsquo6-heptachlorobiphenyl 117893 -894 -840 -054202 22rsquo33rsquo55rsquo66rsquo-octachlorobiphenyl 117608 -915 -914 -001208 22rsquo33rsquo455rsquo66rsquo-nonachlorobiphenyl 117124 -1041 -1040 -001209 decachlorobiphenyl 116657 -1162 -1161 -001
Average absolute deviation = 038() IUPAC no
Table 8a Modeling of the PCBs solubility with Eq (5) based on D(a0EC) - training set
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EA Castro et al Central European Journal of Chemistry 2(3) 2004 500ndash523 515
n Molecule D(a0EC) log Sw Eq (5) Residue
1 2-monochlorobiphenyl 119128 -454 -519 0654 22rsquo-dichlorobiphenyl 118818 -527 -599 07210 26-dichlorobiphenyl 118818 -521 -599 07822 234rsquo-trichlorobiphenyl 118654 -626 -642 01624 236-trichlorobiphenyl 118654 -629 -642 01326 23rsquo5-trichlorobiphenyl 118654 -601 -642 04128 244rsquo-trichlorobiphenyl 118654 -621 -642 02129 245-trichlorobiphenyl 118654 -627 -642 01530 246-trichlorobiphenyl 118654 -614 -642 02833 2rsquo34-trichlorobiphenyl 118654 -629 -642 01340 22rsquo33rsquo-tetrachlorobiphenyl 118295 -728 -735 00747 22rsquo44rsquo-tetrachlorobiphenyl 118295 -651 -735 08449 22rsquo45rsquo-tetrachlorobiphenyl 118295 -657 -735 07853 22rsquo56rsquo-tetrachlorobiphenyl 118295 -708 -735 02754 22rsquo66rsquo-tetrachlorobiphenyl 118295 -721 -735 01461 2345-tetrachlorobiphenyl 118295 -716 -735 01970 23rsquo4rsquo5-tetrachlorobiphenyl 118295 -725 -735 01082 22rsquo33rsquo4-pentachlorobipheny 118300 -705 -734 029116 23456-pentachlorobiphenyl 118300 -792 -734 -058134 22rsquo33rsquo56-hexachlorobiphenyl 117976 -860 -818 -042136 22rsquo33rsquo66rsquo-hexachlorobiphenyl 117976 -865 -818 -047141 22rsquo3455rsquo-hexachlorobiphenyl 117976 -768 -818 050153 22rsquo44rsquo55rsquo-hexachlorobiphenyl 117976 -856 -818 -038155 22rsquo44rsquo66rsquo-hexachlorobiphenyl 117976 -871 -818 -053156 233rsquo44rsquo5-hexachlorobiphenyl 117976 -782 -818 036158 233rsquo44rsquo6-hexachlorobiphenyl 117976 -766 -818 052171 22rsquo33rsquo44rsquo6-heptachlorobiphenyl 117893 -830 -840 010185 22rsquo3455rsquo6-heptachlorobiphenyl 117893 -846 -840 -006194 22rsquo33rsquo44rsquo55rsquo-octachlorobiphenyl 117608 -916 -914 -002206 22rsquo33rsquo44rsquo55rsquo6-nonachlorobiphenyl 117124 -1026 -1040 014
Average absolute deviation = 035
Table 8b Modeling of the PCBs solubility with Eq (5) based on D(a0EC) - test set
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516 EA Castro et al Central European Journal of Chemistry 2(3) 2004 500ndash523
n Molecule D(a1EC) log Sw Eq (6) Residue
- biphenyl 65891 -431 -428 -0033 4-monochlorobiphenyl 65406 -520 -519 -0018 24rsquo-dichlorobiphenyl 64978 -528 -599 07111 33rsquo-dichlorobiphenyl 64978 -580 -599 01912 34-dichlorobiphenyl 64978 -639 -599 -04015 44rsquo-dichlorobiphenyl 64978 -656 -599 -04318 22rsquo5-trichlorobiphenyl 64748 -602 -642 04031 24rsquo5-trichlorobiphenyl 64748 -625 -642 01737 344rsquo-trichlorobiphenyl 64748 -706 -642 -06444 22rsquo35rsquo-tetrachlorobiphenyl 64261 -647 -733 08652 22rsquo55rsquo-tetrachlorobiphenyl 64261 -700 -733 03366 23rsquo44rsquo-tetrachlorobiphenyl 64261 -668 -733 06575 244rsquo6-tetrachlorobiphenyl 64261 -694 -733 03977 33rsquo44rsquo-tetrachlorobiphenyl 64261 -853 -733 -12080 33rsquo55rsquo-tetrachlorobiphenyl 64261 -854 -733 -12183 22rsquo33rsquo5-pentachlorobiphenyl 64258 -696 -734 03886 22rsquo345-pentachlorobiphenyl 64258 -721 -734 01387 22rsquo345rsquo-pentachlorobiphenyl 64258 -791 -734 -05788 22rsquo346-pentachlorobiphenyl 64258 -743 -734 -009101 22rsquo455rsquo-pentachlorobiphenyl 64258 -733 -734 001104 22rsquo466rsquo-pentachlorobiphenyl 64258 -732 -734 002118 23rsquo44rsquo5-pentachlorobiphenyl 64258 -739 -734 -005128 22rsquo33rsquo44rsquo-hexachlorobiphenyl 63802 -901 -819 -082129 22rsquo33rsquo45-hexachlorobiphenyl 63802 -807 -819 012138 22rsquo344rsquo5rsquo-hexachlorobiphenyl 63802 -832 -819 -013151 22rsquo355rsquo6-hexachlorobiphenyl 63802 -742 -819 077183 22rsquo344rsquo5rsquo6-heptachlorobiphenyl 63682 -792 -842 050187 22rsquo34rsquo55rsquo6-heptachlorobiphenyl 63682 -894 -842 -052202 22rsquo33rsquo55rsquo66rsquo-octachlorobiphenyl 63295 -915 -914 -001208 22rsquo33rsquo455rsquo66rsquo-nonachlorobiphenyl 62630 -1041 -1038 -003209 decachlorobiphenyl 61980 -1162 -1160 -002
Average absolute deviation = 038
Table 9a Modeling of the PCBs solubility with Eq (6) based on D(a1EC) - training set
UnauthenticatedDownload Date | 82319 947 PM
EA Castro et al Central European Journal of Chemistry 2(3) 2004 500ndash523 517
n Molecule D(a1EC) log Sw Eq (6) Residue
1 2-monochlorobiphenyl 65406 -454 -519 0654 22rsquo-dichlorobiphenyl 64978 -527 -599 07210 26-dichlorobiphenyl 64978 -521 -599 07822 234rsquo-trichlorobiphenyl 64748 -626 -642 01624 236-trichlorobiphenyl 64748 -629 -642 01326 23rsquo5-trichlorobiphenyl 64748 -601 -642 04128 244rsquo-trichlorobiphenyl 64748 -621 -642 02129 245-trichlorobiphenyl 64748 -627 -642 01530 246-trichlorobiphenyl 64748 -614 -642 02833 2rsquo34-trichlorobiphenyl 64748 -629 -642 01340 22rsquo33rsquo-tetrachlorobiphenyl 64261 -728 -733 00547 22rsquo44rsquo-tetrachlorobiphenyl 64261 -651 -733 08249 22rsquo45rsquo-tetrachlorobiphenyl 64261 -657 -733 07653 22rsquo56rsquo-tetrachlorobiphenyl 64261 -708 -733 02554 22rsquo66rsquo-tetrachlorobiphenyl 64261 -721 -733 01261 2345-tetrachlorobiphenyl 64261 -716 -733 01770 23rsquo4rsquo5-tetrachlorobiphenyl 64261 -725 -734 00982 22rsquo33rsquo4-pentachlorobiphenyl 64258 -705 -734 029116 23456-pentachlorobiphenyl 64258 -792 -734 -058134 22rsquo33rsquo56-hexachlorobiphenyl 63802 -860 -819 -041136 22rsquo33rsquo66rsquo-hexachlorobiphenyl 63802 -865 -819 -046141 22rsquo3455rsquo-hexachlorobiphenyl 63802 -768 -819 051153 22rsquo44rsquo55rsquo-hexachlorobiphenyl 63802 -856 -819 -037155 22rsquo44rsquo66rsquo-hexachlorobiphenyl 63802 -871 -819 -052156 233rsquo44rsquo5-hexachlorobiphenyl 63802 -782 -819 037158 233rsquo44rsquo6-hexachlorobiphenyl 63802 -766 -819 053171 22rsquo33rsquo44rsquo6-heptachlorobiphenyl 63682 -830 -842 012185 22rsquo3455rsquo6-heptachlorobiphenyl 63682 -846 -842 -004194 22rsquo33rsquo44rsquo55rsquo-octachlorobiphenyl 63295 -916 -914 -002206 22rsquo33rsquo44rsquo55rsquo6-nonachlorobiphenyl 62630 -1026 -1038 012
Average absolute deviation = 033
Table 9b Modeling of the PCBs solubility with Eq (6) based on D(a1EC) - test set
UnauthenticatedDownload Date | 82319 947 PM
518 EA Castro et al Central European Journal of Chemistry 2(3) 2004 500ndash523
n Molecule D(ao0EC) log Sw Eq (7) Residue
- biphenyl 138911 -431 -431 0003 4-monochlorobiphenyl 137273 -520 -519 -0018 24rsquo-dichlorobiphenyl 135764 -528 -600 07211 33rsquo-dichlorobiphenyl 135764 -580 -600 02012 34-dichlorobiphenyl 135764 -639 -600 -03915 44rsquo-dichlorobiphenyl 135764 -656 -600 -05618 22rsquo5-trichlorobiphenyl 134963 -602 -643 04131 24rsquo5-trichlorobiphenyl 134963 -625 -643 01837 344rsquo-trichlorobiphenyl 134963 -706 -643 -06344 22rsquo35rsquo-tetrachlorobiphenyl 133260 -647 -735 08852 22rsquo55rsquo-tetrachlorobiphenyl 133260 -700 -735 03566 23rsquo44rsquo-tetrachlorobiphenyl 133260 -668 -735 06775 244rsquo6-tetrachlorobiphenyl 133260 -694 -735 04177 33rsquo44rsquo-tetrachlorobiphenyl 133260 -853 -735 -11880 33rsquo55rsquo-tetrachlorobiphenyl 133260 -854 -735 -11983 22rsquo33rsquo5-pentachlorobiphenyl 133252 -696 -735 03986 22rsquo345-pentachlorobiphenyl 133252 -721 -735 01487 22rsquo345rsquo-pentachlorobiphenyl 133252 -791 -735 -05688 22rsquo346-pentachlorobiphenyl 133252 -743 -735 -008101 22rsquo455rsquo-pentachlorobiphenyl 133252 -733 -735 002104 22rsquo466rsquo-pentachlorobiphenyl 133252 -732 -735 003118 23rsquo44rsquo5-pentachlorobiphenyl 133252 -739 -735 -004128 22rsquo33rsquo44rsquo-hexachlorobiphenyl 131692 -901 -819 -082129 22rsquo33rsquo45-hexachlorobiphenyl 131692 -807 -819 012138 22rsquo344rsquo5rsquo-hexachlorobiphenyl 131692 -832 -819 -013151 22rsquo355rsquo6-hexachlorobiphenyl 131692 -742 -819 077183 22rsquo344rsquo5rsquo6-heptachlorobiphenyl 131261 -792 -843 051187 22rsquo34rsquo55rsquo6-heptachlorobiphenyl 131261 -894 -843 -051202 22rsquo33rsquo55rsquo66rsquo-octachlorobiphenyl 129924 -915 -915 000208 22rsquo33rsquo455rsquo66rsquo-nonachlorobiphenyl 127599 -1041 -1040 -001209 decachlorobiphenyl 125352 -1162 -1161 -001
Average absolute deviation = 038
Table 10a Modeling of the PCBs solubility with Eq (7) based on D(ao0EC) - training set
UnauthenticatedDownload Date | 82319 947 PM
EA Castro et al Central European Journal of Chemistry 2(3) 2004 500ndash523 519
n Molecule D(ao0EC) log Sw Eq (7) Residue
1 2-monochlorobiphenyl 137273 -454 -519 0654 22rsquo-dichlorobiphenyl 135764 -527 -600 07310 26-dichlorobiphenyl 135764 -521 -600 07922 234rsquo-trichlorobiphenyl 134963 -626 -643 01724 236-trichlorobiphenyl 134963 -629 -643 01426 23rsquo5-trichlorobiphenyl 134963 -601 -643 04228 244rsquo-trichlorobiphenyl 134963 -621 -643 02229 245-trichlorobiphenyl 134963 -627 -643 01630 246-trichlorobiphenyl 134963 -614 -643 02933 2rsquo34-trichlorobiphenyl 134963 -629 -643 01440 22rsquo33rsquo-tetrachlorobiphenyl 133260 -728 -735 00747 22rsquo44rsquo-tetrachlorobiphenyl 133260 -651 -735 08449 22rsquo45rsquo-tetrachlorobiphenyl 133260 -657 -735 07853 22rsquo56rsquo-tetrachlorobiphenyl 133260 -708 -735 02754 22rsquo66rsquo-tetrachlorobiphenyl 133260 -721 -735 01461 2345-tetrachlorobiphenyl 133260 -716 -735 01970 23rsquo4rsquo5-tetrachlorobiphenyl 133260 -725 -735 01082 22rsquo33rsquo4-pentachlorobiphenyl 133252 -705 -735 030116 23456-pentachlorobiphenyl 133252 -792 -735 -057134 22rsquo33rsquo56-hexachlorobiphenyl 131692 -860 -819 -041136 22rsquo33rsquo66rsquo-hexachlorobiphenyl 131692 -865 -819 -046141 22rsquo3455rsquo-hexachlorobiphenyl 131692 -768 -819 051153 22rsquo44rsquo55rsquo-hexachlorobiphenyl 131692 -856 -819 -037155 22rsquo44rsquo66rsquo-hexachlorobiphenyl 131692 -871 -819 -052156 233rsquo44rsquo5-hexachlorobiphenyl 131692 -782 -819 037158 233rsquo44rsquo6-hexachlorobiphenyl 131692 -766 -819 053171 22rsquo33rsquo44rsquo6-heptachlorobiphenyl 131261 -830 -843 013185 22rsquo3455rsquo6-heptachlorobiphenyl 131261 -846 -843 -003194 22rsquo33rsquo44rsquo55rsquo-octachlorobiphenyl 129924 -916 -915 -001206 22rsquo33rsquo44rsquo55rsquo6-nonachlorobiphenyl 127599 -1026 -1040 014
Average absolute deviation = 035
Table 10b Modeling of the PCBs solubility with Eq (7) based on D(ao0EC) - test set
UnauthenticatedDownload Date | 82319 947 PM
520 EA Castro et al Central European Journal of Chemistry 2(3) 2004 500ndash523
n Molecule D(ao1EC) log Sw Eq(8) Residue
- biphenyl 210491 -431 -430 -0013 4-monochlorobiphenyl 207973 -520 -519 -0018 24rsquo-dichlorobiphenyl 206194 -528 -582 05411 33rsquo-dichlorobiphenyl 206185 -580 -583 00312 34-dichlorobiphenyl 205306 -639 -614 -02515 44rsquo-dichlorobiphenyl 205075 -656 -622 -03418 22rsquo5-trichlorobiphenyl 205681 -602 -601 -00131 24rsquo5-trichlorobiphenyl 204562 -625 -640 01537 344rsquo-trichlorobiphenyl 203119 -706 -691 -01544 22rsquo35rsquo-tetrachlorobiphenyl 202897 -647 -699 05252 22rsquo55rsquo-tetrachlorobiphenyl 203245 -700 -687 -01366 23rsquo44rsquo-tetrachlorobiphenyl 201085 -668 -764 09675 244rsquo6-tetrachlorobiphenyl 201889 -694 -735 04177 33rsquo44rsquo-tetrachlorobiphenyl 200359 -853 -789 -06480 33rsquo55rsquo-tetrachlorobiphenyl 201793 -854 -738 -1168 22rsquo33rsquo5-pentachlorobiphenyl 201662 -696 -743 04786 22rsquo345-pentachlorobiphenyl 202421 -721 -716 -00587 22rsquo345rsquo-pentachlorobiphenyl 202019 -791 -730 -06188 22rsquo346-pentachlorobiphenyl 202499 -743 -713 -030101 22rsquo455rsquo-pentachlorobiphenyl 201479 -733 -750 017104 22rsquo466rsquo-pentachlorobiphenyl 202925 -732 -698 -034118 23rsquo44rsquo5-pentachlorobiphenyl 200036 -739 -801 062128 22rsquo33rsquo44rsquo-hexachlorobiphenyl 199268 -901 -828 -073129 22rsquo33rsquo45-hexachlorobiphenyl 199823 -807 -808 001138 22rsquo344rsquo5rsquo-hexachlorobiphenyl 198728 -832 -847 015151 22rsquo355rsquo6-hexachlorobiphenyl 200054 -742 -800 058183 22rsquo344rsquo5rsquo6-heptachlorobiphenyl 198958 -792 -839 047187 22rsquo34rsquo55rsquo6-heptachlorobiphenyl 198763 -894 -846 -048202 22rsquo33rsquo55rsquo66rsquo-octachlorobiphenyl 196833 -915 -914 -001208 22rsquo33rsquo455rsquo66rsquo-nonachlorobiphenyl 193267 -1041 -1041 000209 decachlorobiphenyl 189910 -1162 -1160 -002
Average absolute deviation = 033
Table 11a Modeling of the PCBs solubility with Eq (8) based on D(ao1EC) - training set
UnauthenticatedDownload Date | 82319 947 PM
EA Castro et al Central European Journal of Chemistry 2(3) 2004 500ndash523 521
n Molecule D(ao1EC) log Sw Eq(8) Residue
1 2-monochlorobiphenyl 209092 -454 -480 0264 22rsquo-dichlorobiphenyl 207313 -527 -543 01610 26-dichlorobiphenyl 207391 -521 -540 01922 234rsquo-trichlorobiphenyl 204214 -626 -653 02724 236-trichlorobiphenyl 205411 -629 -610 -01926 23rsquo5-trichlorobiphenyl 205117 -601 -621 02028 244rsquo-trichlorobiphenyl 203845 -621 -666 04529 245-trichlorobiphenyl 204076 -627 -657 03030 246-trichlorobiphenyl 204880 -614 -629 01533 2rsquo34-trichlorobiphenyl 204238 -629 -652 02340 22rsquo33rsquo-tetrachlorobiphenyl 202549 -728 -712 -01647 22rsquo44rsquo-tetrachlorobiphenyl 200359 -651 -789 13849 22rsquo45rsquo-tetrachlorobiphenyl 202528 -657 -712 05553 22rsquo56rsquo-tetrachlorobiphenyl 203887 -708 -664 -04454 22rsquo66rsquo-tetrachlorobiphenyl 204529 -721 -641 -08061 2345-tetrachlorobiphenyl 202582 -716 -710 -00670 23rsquo4rsquo5-tetrachlorobiphenyl 201802 -725 -738 01382 22rsquo33rsquo4-pentachlorobiphenyl 201671 -705 -743 038116 23456-pentachlorobiphenyl 202877 -792 -700 -092134 22rsquo33rsquo56-hexachlorobiphenyl 199706 -860 -812 -048136 22rsquo33rsquo66rsquo-hexachlorobiphenyl 200858 -865 -772 -093141 22rsquo3455rsquo-hexachlorobiphenyl 200171 -768 -796 028153 22rsquo44rsquo55rsquo-hexachlorobiphenyl 198188 -856 -866 010155 22rsquo44rsquo66rsquo-hexachlorobiphenyl 199796 -871 -809 -062156 233rsquo44rsquo5-hexachlorobiphenyl 198728 -782 -847 065158 233rsquo44rsquo6-hexachlorobiphenyl 198806 -766 -844 078171 22rsquo33rsquo44rsquo6-heptachlorobiphenyl 199498 -830 -820 -010185 22rsquo3455rsquo6-heptachlorobiphenyl 200941 -846 -769 -077194 22rsquo33rsquo44rsquo55rsquo-octachlorobiphenyl 197067 -916 -906 -010206 22rsquo33rsquo44rsquo55rsquo6-nonachlorobiphenyl 193384 -1026 -1037 011
Average absolute deviation = 040
Table 11b Modeling of the PCBs solubility with Eq (8) based on D(ao1EC) - test set
UnauthenticatedDownload Date | 82319 947 PM
522 EA Castro et al Central European Journal of Chemistry 2(3) 2004 500ndash523
n Molecule D(aNNC) log Sw Eq (9) Residue
- biphenyl 56206 -431 -433 0023 4-monochlorobiphenyl 55669 -520 -523 0038 24rsquo-dichlorobiphenyl 55179 -528 -604 07611 33rsquo-dichlorobiphenyl 55179 -580 -604 02412 34-dichlorobiphenyl 55179 -639 -604 -03515 44rsquo-dichlorobiphenyl 55179 -656 -604 -05218 22rsquo5-trichlorobiphenyl 54920 -602 -647 04531 24rsquo5-trichlorobiphenyl 54920 -625 -647 02237 344rsquo-trichlorobiphenyl 54920 -706 -647 -05944 22rsquo35rsquo-tetrachlorobiphenyl 54370 -647 -738 09152 22rsquo55rsquo-tetrachlorobiphenyl 54370 -700 -738 03866 23rsquo44rsquo-tetrachlorobiphenyl 54370 -668 -738 07075 244rsquo6-tetrachlorobiphenyl 54370 -694 -738 04477 33rsquo44rsquo-tetrachlorobiphenyl 54370 -853 -738 -11580 33rsquo55rsquo-tetrachlorobiphenyl 54370 -854 -738 -11683 22rsquo33rsquo5-pentachlorobiphenyl 54359 -696 -740 04486 22rsquo345-pentachlorobiphenyl 54359 -721 -740 01987 22rsquo345rsquo-pentachlorobiphenyl 54359 -791 -740 -05188 22rsquo346-pentachlorobiphenyl 54359 -743 -740 -003101 22rsquo455rsquo-pentachlorobiphenyl 54359 -733 -740 007104 22rsquo466rsquo-pentachlorobiphenyl 54359 -732 -740 008118 23rsquo44rsquo5-pentachlorobiphenyl 54359 -739 -740 001128 22rsquo33rsquo44rsquo-hexachlorobiphenyl 53860 -901 -823 -078129 22rsquo33rsquo45-hexachlorobiphenyl 53860 -807 -823 016138 22rsquo344rsquo5rsquo-hexachlorobiphenyl 53860 -832 -823 -009151 22rsquo355rsquo6-hexachlorobiphenyl 53860 -742 -823 081183 22rsquo344rsquo5rsquo6-heptachlorobiphenyl 53719 -792 -846 054187 22rsquo34rsquo55rsquo6-heptachlorobiphenyl 53719 -894 -846 -048202 22rsquo33rsquo55rsquo66rsquo-octachlorobiphenyl 53289 -915 -917 002208 22rsquo33rsquo455rsquo66rsquo-nonachlorobiphenyl 52524 -1041 -1044 003209 decachlorobiphenyl 51801 -1162 -1164 002
Average absolute deviation = 039
Table 12a Model of the PCBs solubility with Eq (9) based on D(aNNC) - training set
UnauthenticatedDownload Date | 82319 947 PM
EA Castro et al Central European Journal of Chemistry 2(3) 2004 500ndash523 523
n Molecule D(aNNC) log Sw Eq (9) Residue
1 2-monochlorobiphenyl 55669 -454 -523 0694 22rsquo-dichlorobiphenyl 55179 -527 -604 07710 26-dichlorobiphenyl 55179 -521 -604 08322 234rsquo-trichlorobiphenyl 54920 -626 -647 02124 236-trichlorobiphenyl 54920 -629 -647 01826 23rsquo5-trichlorobiphenyl 54920 -601 -647 04628 244rsquo-trichlorobiphenyl 54920 -621 -647 02629 245-trichlorobiphenyl 54920 -627 -647 02030 246-trichlorobiphenyl 54920 -614 -647 03333 2rsquo34-trichlorobiphenyl 54920 -629 -647 01840 22rsquo33rsquo-tetrachlorobiphenyl 54370 -728 -738 01047 22rsquo44rsquo-tetrachlorobiphenyl 54370 -651 -738 08749 22rsquo45rsquo-tetrachlorobiphenyl 54370 -657 -738 08153 22rsquo56rsquo-tetrachlorobiphenyl 54370 -708 -738 03054 22rsquo66rsquo-tetrachlorobiphenyl 54370 -721 -738 01761 2345-tetrachlorobiphenyl 54370 -716 -738 02270 23rsquo4rsquo5-tetrachlorobiphenyl 54370 -725 -738 01382 22rsquo33rsquo4-pentachlorobiphenyl 54359 -705 -740 035116 23456-pentachlorobiphenyl 54359 -792 -740 -052134 22rsquo33rsquo56-hexachlorobiphenyl 53860 -860 -823 -037136 22rsquo33rsquo66rsquo-hexachlorobiphenyl 53860 -865 -823 -042141 22rsquo3455rsquo-hexachlorobiphenyl 53860 -768 -823 055153 22rsquo44rsquo55rsquo-hexachlorobiphenyl 53860 -856 -823 -033155 22rsquo44rsquo66rsquo-hexachlorobiphenyl 53860 -871 -823 -048156 233rsquo44rsquo5-hexachlorobiphenyl 53860 -782 -823 041158 233rsquo44rsquo6-hexachlorobiphenyl 53860 -766 -823 057171 22rsquo33rsquo44rsquo6-heptachlorobiphenyl 53719 -830 -846 016185 22rsquo3455rsquo6-heptachlorobiphenyl 53719 -846 -846 000194 22rsquo33rsquo44rsquo55rsquo-octachlorobiphenyl 53289 -916 -917 001206 22rsquo33rsquo44rsquo55rsquo6-nonachlorobiphenyl 52524 -1026 -1044 018
Average absolute deviation = 037
Table 12b Model of the PCBs solubility with Eq (9) based on D(aNNC) - test set
UnauthenticatedDownload Date | 82319 947 PM
EA Castro et al Central European Journal of Chemistry 2(3) 2004 500ndash523 505
[7] P Ruelle and UW Kesserling ldquoAqueous Solubility Prediction of EnvironmentallyImportant Chemicals from the Mobile Order Thermodynamicrdquo Chemosphere Vol34 (1997) pp 275ndash298
[8] P Ruelle A Cuendet and UW Kesselring ldquoHydrophobic and Solvation Effects onthe Solubility of Hydroxysteroids in Various Solvents Quantitative and QualitativeAssessment by Application of the Mobile Order and Disorder Theoryrdquo PerspectiveDrug Discovery Design Vol 18 (2000) pp 61ndash112 and references herein
[9] WJ Doucette and AW Andren ldquoEstimation of OctanolWater PartitionCoefficients Evaluation of Six Methods for Highly Hydrophobic AromaticHydrocarbonsldquo Chemosphere Vol 17 (1988) pp 345ndash359
[10] R Kuhne R-U Ebert F Kleint G Schmidt and G Schuurmann ldquoGroupContribution Methods to Estimate Water Solubility of Organic ChemicalsrdquoChemosphere Vol30 (1995) pp 2061ndash2077
[11] TT Blair E Gifford WE Acree Jr and C-C Tsai ldquoQuantitativeStructure-Property Relationships for Aqueous Solubilities of Halogenated AromaticCompoundsrdquo Phys Chem Liq Vol 24 (1992) pp 137ndash160
[12] S Puri JS Chickos and WJ Welsh ldquoThree-Dimensional Quantitative Structurendash Property Relationship (3D-QSPR) Models for Prediction of ThermodynamicProperties of Polychlorinated Biphenyls (PCBs) Enthalpies of Fusion and TheirApplication to Estimates of Enthalpies of Sublimation and Aqueous Solubilitiesrdquo JChem Inf Comput Sci Vol 43 (2003) pp 55ndash62
[13] RD Cramer III DE Patterson and JE Bunce ldquoComparative Molecular FieldAnalysis (CoMFA) 1 Effect of Shape on Binding of Steroids to Carriers ProteinsrdquoJ Am Chem Soc Vol 110 (1988) pp 5959ndash5967
[14] G Klebe ldquoStructural Alignment of Moleculesldquo In H Kubinyi(Ed) 3D-QSAR inDrug Design ESCOM Leiden 1993 pp 173ndash199
[15] TI Oprea and CL Waller ldquoTheoretical and Practical Aspects of Three DimensionalQuantitative Structure-Activity Relationshipsldquo In KB Lipkowitz and DBBoyd(Eds) Reviews in Computational Chemistry Vol 11 Wiley New York 1997pp 127ndash182
[16] PJ Peruzzo DJG Marino EA Castro and AA Toropov ldquoCalculation of pKValues of Flavylium Salts from the Optimization of Correlation Weights of LocalGraph Invariantsrdquo J Mol Struct THEOCHEM Vol 572 (2001) pp 53ndash60
[17] DJG Marino PJ Peruzzo EA Castro and AA Toropov ldquoQSAR CarcinogenicStudy of Methylated Polycyclic Aromatic Hydrocarbons Based on TopologicalDescriptors Derived from Distance Matrices and Correlation Weights of LocalGraph Invariantsrdquo Internet Electron J Mol Des Vol 1 (2002) pp 108ndash133httpwwwbiochempresscom
[18] AA Toropov and AP Toropova ldquoOptimization of Correlation Weights of the LocalGraph Invariants Use of the Enthalpies of Formation of Complex Compounds forthe QSPR Modelingrdquo Russ J Coord Chem Vol 24 (1998) pp 81ndash85
[19] AA Toropov and AP Toropova ldquoModeling of Acyclic Compounds Normal BoilingPoints by Correlation Weighting of Nearest Neighboring Codesrdquo J Mol StructTHEOCHEM Vol 581 (2002) pp 11ndash15
[20] AA Toropov OM Nabiev PR Duchowicz EA Castro and F Torrens ldquoQSPRModeling of Hydrocarbon Dipole Moments by Means of Correlation Weighting ofLocal Graph Invariantsrdquo J Theor Comp Chem Vol 2 (2003) pp 139ndash146Unauthenticated
Download Date | 82319 947 PM
506 EA Castro et al Central European Journal of Chemistry 2(3) 2004 500ndash523
[21] DJG Marino PJ Peruzzo EA Castro and AA Toropov ldquoQSPR Modeling ofLipophilicity by Means of Correlation Weights of Local Graph Invariantsrdquo InternetElect J Molec Design Vol 2 (2003) pp 334ndash347
[22] AA Toropov PR Duchowicz and EA Castro ldquoStructure-Toxicity Relationshipsfor Aliphatic Compounds Based on Correlation Weighting of Local Graph InvariantsrdquoInt J Mol Sci Vol 2 (2003) pp 272ndash283
[23] PR Duchowicz EA Castro and AA Toropov ldquoQSPR Modeling of Normal BoilingPoints of Aldehydes Ketones and Esters by Means of Nearest Neighboring CodesCorrelation Weightingrdquo J Arg Chem Soc Vol 90 (2002) pp 91ndash107
[24] PR Duchowicz EA Castro and AA Toropov ldquoImproved QSPR Analysis ofStandard Entropy of Acyclic and Aromatic Compounds Using Optimized CorrelationWeights of Linear Graph Invariantsrdquo Comp Chem Vol 26 (2002) pp 327ndash332
UnauthenticatedDownload Date | 82319 947 PM
EA Castro et al Central European Journal of Chemistry 2(3) 2004 500ndash523 507
Training Set (n = 31) Test Set (n = 30) Complete set (n = 61)Descriptor r s F r s F r s F
Probe 1 D(a0EC) 09143 0609 148 09623 0404 351 09320 0514 390Probe 2 D(a0EC) 09143 0609 148 09623 0404 351 09320 0514 390Probe 3 D(a0EC) 09143 0609 148 09623 0404 351 09320 0514 390Probe 1 D(a1EC) 09143 0609 148 09623 0404 351 09320 0514 390Probe 2 D(a1EC) 09143 0609 148 09623 0404 351 09320 0514 390Probe 3 D(a1EC) 09143 0609 148 09623 0404 351 09320 0514 390Probe 1 D(ao0EC) 09140 0609 148 09620 0404 351 09320 0514 390Probe 2 D(ao0EC) 09140 0609 148 09620 0404 351 09320 0514 390Probe 3 D(ao0EC) 09140 0609 148 09620 0404 351 09320 0514 390Probe 1 D(ao1EC) 09301 0552 186 09328 0477 187 09306 0512 382Probe 2 D(ao1EC) 09301 0552 186 09330 0477 188 09307 0512 382Probe 3 D(ao1EC) 09301 0552 186 09331 0476 189 09308 0512 383Probe 1 D(aNNC) 09143 0609 148 09623 0404 351 09320 0514 390Probe 2 D(aNNC) 09143 0609 148 09623 0404 351 09320 0514 390Probe 3 D(aNNC) 09143 0609 148 09623 0404 351 09320 0514 390
r is the linear correlation coefficients is the standard error of estimatesF is the Fischer ratio
Table 1 Statistical characteristics of PCB solubility models based on local graph invariants
UnauthenticatedDownload Date | 82319 947 PM
508 EA Castro et al Central European Journal of Chemistry 2(3) 2004 500ndash523
Training Set (n = 31) Test Set (n = 30) Complete set (n = 61)Descriptor r s F r s F r s F
Probe 1 D(a0EC) 09372 0525 209 09620 0437 347 09429 0479 473Probe 2 D(a0EC) 09371 0525 209 09626 0437 353 09430 0479 474Probe 3 D(a0EC) 09372 0525 209 09627 0436 354 09431 0479 474Probe 1 D(a1EC) 09372 0524 209 09629 0434 356 09432 0478 476Probe 2 D(a1EC) 09372 0525 209 09619 0434 347 09430 0478 474Probe 3 D(a1EC) 09372 0525 209 09631 0434 358 09432 0478 476Probe 1 D(ao0EC) 09372 0524 209 09627 0434 354 09432 0478 475Probe 2 D(ao0EC) 09372 0524 209 09625 0435 353 09431 0479 474Probe 3 D(ao0EC) 09372 0524 209 09626 0435 354 09431 0478 475Probe 1 D(ao1EC) 09533 0454 289 09141 0524 142 09374 0486 428Probe 2 D(ao1EC) 09534 0454 290 09140 0524 142 09375 0485 428Probe 3 D(ao1EC) 09536 0453 291 09136 0524 141 09375 0485 428Probe 1 D(aNNC) 09372 0524 209 09627 0433 355 09433 0478 476Probe 2 D(aNNC) 09371 0525 209 09621 0432 349 09432 0477 475Probe 3 D(aNNC) 09371 0525 209 09619 0435 347 09430 0479 473
Table 2 Statistical characteristics of PCB solubility models based on local and global graphinvariants
UnauthenticatedDownload Date | 82319 947 PM
EA Castro et al Central European Journal of Chemistry 2(3) 2004 500ndash523 509
Probe 1 Probe 2 Probe 3
Correlation weights of the ak values
H 1140 1037 1140
C 3583 1517 1191
Cl 0898 0889 0934
Correlation weights of the 0EC values
0001 2986 1505 1235
0003 2837 1948 1384
Correlation weights of the NCl values
H000 1173 1287 1221
H001 1070 1199 1113
H002 1002 1128 1045
H003 1080 1150 1099
H004 0963 1046 0988
H005 1210 1200 1198
H006 1128 1113 1105
H007 1287 1195 1230
H008 1244 1150 1188
H009 1002 0950 0965
H010 0777 0769 0750
Table 3 Correlation weights for the calculation of D(a0EC)
UnauthenticatedDownload Date | 82319 947 PM
510 EA Castro et al Central European Journal of Chemistry 2(3) 2004 500ndash523
Probe 1 Probe 2 Probe 3
Correlation weights of the ak values
H 1353 1100 1200
C 1517 1026 0866
Cl 1015 0923 0834
Correlation weights of the 1EC values
0003 1655 1128 1339
0007 1315 1200 1298
0009 1635 0900 1187
Correlation weights of the NCl values
H000 1187 1098 1304
H001 1040 1019 1150
H002 0950 0963 1052
H003 1058 1019 1156
H004 0909 0923 0998
H005 1244 1100 1353
H006 1126 1037 1240
H007 1344 1141 1458
H008 1295 1120 1421
H009 0968 0923 1049
H010 0656 0750 0710
Table 4 Correlation weights for the calculation of D(a1EC)
UnauthenticatedDownload Date | 82319 947 PM
EA Castro et al Central European Journal of Chemistry 2(3) 2004 500ndash523 511
Probe 1 Probe 2 Probe 3
Correlation weights of the aok values
1s1 2022 2048 2457
1s2 0616 0650 0834
2p2 1562 1307 2416
2s2 0649 0720 0569
2p6 0686 0804 0615
3s2 0723 0703 0689
3p5 0620 0745 0554
Correlation weights of the 0EC values
0003 0656 0673 0590
0007 2281 2488 2125
0009 1380 2092 1501
0011 0568 0731 0598
Correlation weights of the N3p5 values
H000 1497 1517 1615
H001 1102 1149 1163
H002 0836 0920 0860
H003 1278 1262 1360
H004 0818 0857 0849
H005 2053 1863 2252
H006 1736 1588 1912
H007 2548 2238 2838
H008 2454 2139 2737
H009 1372 1230 1497
H010 0368 0363 0368
Table 5 Correlation weights for the calculation of D(ao0EC)
UnauthenticatedDownload Date | 82319 947 PM
512 EA Castro et al Central European Journal of Chemistry 2(3) 2004 500ndash523
Probe 1 Probe 2 Probe 3
Correlation weights of the aok values
1s1 3038 2194 3452
1s2 1170 1192 0600
2p2 4861 7942 15895
2s2 0781 1073 1171
2p6 0773 0839 0714
3s2 0711 0703 0692
3p5 0813 0579 0885
Correlation weights of the 1EC values
0021 2790 2828 2757
0033 0604 0651 0769
0045 2372 2893 2561
0051 1596 1945 1755
0057 1893 2188 1944
0063 1302 1467 1381
0069 1360 1410 1275
0075 0946 0909 0912
0081 1069 0951 0930
0093 0804 0530 0617
Correlation weights of the N3p5 values
H000 0459 0318 0424
H001 0812 0723 1001
H002 0785 0750 1032
H003 1469 1696 1976
H004 1349 1561 1836
H005 2940 3660 3834
H006 3006 3823 4008
H007 5072 6495 6688
H008 4633 5961 6215
H009 2246 2880 3039
H010 0068 0018 0028
Table 6 Correlation weights for the calculation of D(ao1EC)
UnauthenticatedDownload Date | 82319 947 PM
EA Castro et al Central European Journal of Chemistry 2(3) 2004 500ndash523 513
Probe 1 Probe 2 Probe 3
Correlation weights of the ak values
H 1440 1230 0975
C 1076 0974 1113
Cl 0953 1128 1100
Correlation weights of the NNC values
0110 1353 0926 0929
0320 1188 1025 0988
0321 1067 1051 1200
0330 1663 0760 1051
Correlation weights of the NCl values
H000 1368 0963 0997
H001 1197 0926 0974
H002 1073 0900 0950
H003 1180 0950 0975
H004 0996 0900 0938
H005 1351 1025 1025
H006 1218 0999 1000
H007 1443 1073 1050
H008 1379 1071 1037
H009 0980 0964 0950
H010 0623 0855 0878
Table 7 Correlation weights for the calculation of D(aNNC)
UnauthenticatedDownload Date | 82319 947 PM
514 EA Castro et al Central European Journal of Chemistry 2(3) 2004 500ndash523
n() Molecule D(a0EC) log Sw Eq (5) Residue
- biphenyl 119473 -431 -429 -0023 4-monochlorobiphenyl 119128 -520 -519 -0018 24rsquo-dichlorobiphenyl 118818 -528 -599 07111 33rsquo-dichlorobiphenyl 118818 -580 -599 01912 34-dichlorobiphenyl 118818 -639 -599 -04015 44rsquo-dichlorobiphenyl 118818 -656 -599 -05718 22rsquo5-trichlorobiphenyl 118654 -602 -642 04031 24rsquo5-trichlorobiphenyl 118654 -625 -642 01737 344rsquo-trichlorobiphenyl 118654 -706 -642 -06444 22rsquo35rsquo-tetrachlorobiphenyl 118295 -647 -735 08852 22rsquo55rsquo-tetrachlorobiphenyl 118295 -700 -735 03566 23rsquo44rsquo-tetrachlorobiphenyl 118295 -668 -735 06775 244rsquo6-tetrachlorobiphenyl 118295 -694 -735 04177 33rsquo44rsquo-tetrachlorobiphenyl 118295 -853 -735 -11880 33rsquo55rsquo-tetrachlorobiphenyl 118295 -854 -735 -11983 22rsquo33rsquo5-pentachlorobiphenyl 118300 -696 -734 03886 22rsquo345-pentachlorobiphenyl 118300 -721 -734 01387 22rsquo345rsquo-pentachlorobiphenyl 118300 -791 -734 -05788 22rsquo346-pentachlorobiphenyl 118300 -743 -734 -009101 22rsquo455rsquo-pentachlorobiphenyl 118300 -733 -734 001104 22rsquo466rsquo-pentachlorobiphenyl 118300 -732 -734 002118 23rsquo44rsquo5-pentachlorobiphenyl 118300 -739 -734 -005128 22rsquo33rsquo44rsquo-hexachlorobiphenyl 117976 -901 -818 -083129 22rsquo33rsquo45-hexachlorobiphenyl 117976 -807 -818 011138 22rsquo344rsquo5rsquo-hexachlorobiphenyl 117976 -832 -818 -014151 22rsquo355rsquo6-hexachlorobiphenyl 117976 -742 -818 076183 22rsquo344rsquo5rsquo6-heptachlorobiphenyl 117893 -792 -840 048187 22rsquo34rsquo55rsquo6-heptachlorobiphenyl 117893 -894 -840 -054202 22rsquo33rsquo55rsquo66rsquo-octachlorobiphenyl 117608 -915 -914 -001208 22rsquo33rsquo455rsquo66rsquo-nonachlorobiphenyl 117124 -1041 -1040 -001209 decachlorobiphenyl 116657 -1162 -1161 -001
Average absolute deviation = 038() IUPAC no
Table 8a Modeling of the PCBs solubility with Eq (5) based on D(a0EC) - training set
UnauthenticatedDownload Date | 82319 947 PM
EA Castro et al Central European Journal of Chemistry 2(3) 2004 500ndash523 515
n Molecule D(a0EC) log Sw Eq (5) Residue
1 2-monochlorobiphenyl 119128 -454 -519 0654 22rsquo-dichlorobiphenyl 118818 -527 -599 07210 26-dichlorobiphenyl 118818 -521 -599 07822 234rsquo-trichlorobiphenyl 118654 -626 -642 01624 236-trichlorobiphenyl 118654 -629 -642 01326 23rsquo5-trichlorobiphenyl 118654 -601 -642 04128 244rsquo-trichlorobiphenyl 118654 -621 -642 02129 245-trichlorobiphenyl 118654 -627 -642 01530 246-trichlorobiphenyl 118654 -614 -642 02833 2rsquo34-trichlorobiphenyl 118654 -629 -642 01340 22rsquo33rsquo-tetrachlorobiphenyl 118295 -728 -735 00747 22rsquo44rsquo-tetrachlorobiphenyl 118295 -651 -735 08449 22rsquo45rsquo-tetrachlorobiphenyl 118295 -657 -735 07853 22rsquo56rsquo-tetrachlorobiphenyl 118295 -708 -735 02754 22rsquo66rsquo-tetrachlorobiphenyl 118295 -721 -735 01461 2345-tetrachlorobiphenyl 118295 -716 -735 01970 23rsquo4rsquo5-tetrachlorobiphenyl 118295 -725 -735 01082 22rsquo33rsquo4-pentachlorobipheny 118300 -705 -734 029116 23456-pentachlorobiphenyl 118300 -792 -734 -058134 22rsquo33rsquo56-hexachlorobiphenyl 117976 -860 -818 -042136 22rsquo33rsquo66rsquo-hexachlorobiphenyl 117976 -865 -818 -047141 22rsquo3455rsquo-hexachlorobiphenyl 117976 -768 -818 050153 22rsquo44rsquo55rsquo-hexachlorobiphenyl 117976 -856 -818 -038155 22rsquo44rsquo66rsquo-hexachlorobiphenyl 117976 -871 -818 -053156 233rsquo44rsquo5-hexachlorobiphenyl 117976 -782 -818 036158 233rsquo44rsquo6-hexachlorobiphenyl 117976 -766 -818 052171 22rsquo33rsquo44rsquo6-heptachlorobiphenyl 117893 -830 -840 010185 22rsquo3455rsquo6-heptachlorobiphenyl 117893 -846 -840 -006194 22rsquo33rsquo44rsquo55rsquo-octachlorobiphenyl 117608 -916 -914 -002206 22rsquo33rsquo44rsquo55rsquo6-nonachlorobiphenyl 117124 -1026 -1040 014
Average absolute deviation = 035
Table 8b Modeling of the PCBs solubility with Eq (5) based on D(a0EC) - test set
UnauthenticatedDownload Date | 82319 947 PM
516 EA Castro et al Central European Journal of Chemistry 2(3) 2004 500ndash523
n Molecule D(a1EC) log Sw Eq (6) Residue
- biphenyl 65891 -431 -428 -0033 4-monochlorobiphenyl 65406 -520 -519 -0018 24rsquo-dichlorobiphenyl 64978 -528 -599 07111 33rsquo-dichlorobiphenyl 64978 -580 -599 01912 34-dichlorobiphenyl 64978 -639 -599 -04015 44rsquo-dichlorobiphenyl 64978 -656 -599 -04318 22rsquo5-trichlorobiphenyl 64748 -602 -642 04031 24rsquo5-trichlorobiphenyl 64748 -625 -642 01737 344rsquo-trichlorobiphenyl 64748 -706 -642 -06444 22rsquo35rsquo-tetrachlorobiphenyl 64261 -647 -733 08652 22rsquo55rsquo-tetrachlorobiphenyl 64261 -700 -733 03366 23rsquo44rsquo-tetrachlorobiphenyl 64261 -668 -733 06575 244rsquo6-tetrachlorobiphenyl 64261 -694 -733 03977 33rsquo44rsquo-tetrachlorobiphenyl 64261 -853 -733 -12080 33rsquo55rsquo-tetrachlorobiphenyl 64261 -854 -733 -12183 22rsquo33rsquo5-pentachlorobiphenyl 64258 -696 -734 03886 22rsquo345-pentachlorobiphenyl 64258 -721 -734 01387 22rsquo345rsquo-pentachlorobiphenyl 64258 -791 -734 -05788 22rsquo346-pentachlorobiphenyl 64258 -743 -734 -009101 22rsquo455rsquo-pentachlorobiphenyl 64258 -733 -734 001104 22rsquo466rsquo-pentachlorobiphenyl 64258 -732 -734 002118 23rsquo44rsquo5-pentachlorobiphenyl 64258 -739 -734 -005128 22rsquo33rsquo44rsquo-hexachlorobiphenyl 63802 -901 -819 -082129 22rsquo33rsquo45-hexachlorobiphenyl 63802 -807 -819 012138 22rsquo344rsquo5rsquo-hexachlorobiphenyl 63802 -832 -819 -013151 22rsquo355rsquo6-hexachlorobiphenyl 63802 -742 -819 077183 22rsquo344rsquo5rsquo6-heptachlorobiphenyl 63682 -792 -842 050187 22rsquo34rsquo55rsquo6-heptachlorobiphenyl 63682 -894 -842 -052202 22rsquo33rsquo55rsquo66rsquo-octachlorobiphenyl 63295 -915 -914 -001208 22rsquo33rsquo455rsquo66rsquo-nonachlorobiphenyl 62630 -1041 -1038 -003209 decachlorobiphenyl 61980 -1162 -1160 -002
Average absolute deviation = 038
Table 9a Modeling of the PCBs solubility with Eq (6) based on D(a1EC) - training set
UnauthenticatedDownload Date | 82319 947 PM
EA Castro et al Central European Journal of Chemistry 2(3) 2004 500ndash523 517
n Molecule D(a1EC) log Sw Eq (6) Residue
1 2-monochlorobiphenyl 65406 -454 -519 0654 22rsquo-dichlorobiphenyl 64978 -527 -599 07210 26-dichlorobiphenyl 64978 -521 -599 07822 234rsquo-trichlorobiphenyl 64748 -626 -642 01624 236-trichlorobiphenyl 64748 -629 -642 01326 23rsquo5-trichlorobiphenyl 64748 -601 -642 04128 244rsquo-trichlorobiphenyl 64748 -621 -642 02129 245-trichlorobiphenyl 64748 -627 -642 01530 246-trichlorobiphenyl 64748 -614 -642 02833 2rsquo34-trichlorobiphenyl 64748 -629 -642 01340 22rsquo33rsquo-tetrachlorobiphenyl 64261 -728 -733 00547 22rsquo44rsquo-tetrachlorobiphenyl 64261 -651 -733 08249 22rsquo45rsquo-tetrachlorobiphenyl 64261 -657 -733 07653 22rsquo56rsquo-tetrachlorobiphenyl 64261 -708 -733 02554 22rsquo66rsquo-tetrachlorobiphenyl 64261 -721 -733 01261 2345-tetrachlorobiphenyl 64261 -716 -733 01770 23rsquo4rsquo5-tetrachlorobiphenyl 64261 -725 -734 00982 22rsquo33rsquo4-pentachlorobiphenyl 64258 -705 -734 029116 23456-pentachlorobiphenyl 64258 -792 -734 -058134 22rsquo33rsquo56-hexachlorobiphenyl 63802 -860 -819 -041136 22rsquo33rsquo66rsquo-hexachlorobiphenyl 63802 -865 -819 -046141 22rsquo3455rsquo-hexachlorobiphenyl 63802 -768 -819 051153 22rsquo44rsquo55rsquo-hexachlorobiphenyl 63802 -856 -819 -037155 22rsquo44rsquo66rsquo-hexachlorobiphenyl 63802 -871 -819 -052156 233rsquo44rsquo5-hexachlorobiphenyl 63802 -782 -819 037158 233rsquo44rsquo6-hexachlorobiphenyl 63802 -766 -819 053171 22rsquo33rsquo44rsquo6-heptachlorobiphenyl 63682 -830 -842 012185 22rsquo3455rsquo6-heptachlorobiphenyl 63682 -846 -842 -004194 22rsquo33rsquo44rsquo55rsquo-octachlorobiphenyl 63295 -916 -914 -002206 22rsquo33rsquo44rsquo55rsquo6-nonachlorobiphenyl 62630 -1026 -1038 012
Average absolute deviation = 033
Table 9b Modeling of the PCBs solubility with Eq (6) based on D(a1EC) - test set
UnauthenticatedDownload Date | 82319 947 PM
518 EA Castro et al Central European Journal of Chemistry 2(3) 2004 500ndash523
n Molecule D(ao0EC) log Sw Eq (7) Residue
- biphenyl 138911 -431 -431 0003 4-monochlorobiphenyl 137273 -520 -519 -0018 24rsquo-dichlorobiphenyl 135764 -528 -600 07211 33rsquo-dichlorobiphenyl 135764 -580 -600 02012 34-dichlorobiphenyl 135764 -639 -600 -03915 44rsquo-dichlorobiphenyl 135764 -656 -600 -05618 22rsquo5-trichlorobiphenyl 134963 -602 -643 04131 24rsquo5-trichlorobiphenyl 134963 -625 -643 01837 344rsquo-trichlorobiphenyl 134963 -706 -643 -06344 22rsquo35rsquo-tetrachlorobiphenyl 133260 -647 -735 08852 22rsquo55rsquo-tetrachlorobiphenyl 133260 -700 -735 03566 23rsquo44rsquo-tetrachlorobiphenyl 133260 -668 -735 06775 244rsquo6-tetrachlorobiphenyl 133260 -694 -735 04177 33rsquo44rsquo-tetrachlorobiphenyl 133260 -853 -735 -11880 33rsquo55rsquo-tetrachlorobiphenyl 133260 -854 -735 -11983 22rsquo33rsquo5-pentachlorobiphenyl 133252 -696 -735 03986 22rsquo345-pentachlorobiphenyl 133252 -721 -735 01487 22rsquo345rsquo-pentachlorobiphenyl 133252 -791 -735 -05688 22rsquo346-pentachlorobiphenyl 133252 -743 -735 -008101 22rsquo455rsquo-pentachlorobiphenyl 133252 -733 -735 002104 22rsquo466rsquo-pentachlorobiphenyl 133252 -732 -735 003118 23rsquo44rsquo5-pentachlorobiphenyl 133252 -739 -735 -004128 22rsquo33rsquo44rsquo-hexachlorobiphenyl 131692 -901 -819 -082129 22rsquo33rsquo45-hexachlorobiphenyl 131692 -807 -819 012138 22rsquo344rsquo5rsquo-hexachlorobiphenyl 131692 -832 -819 -013151 22rsquo355rsquo6-hexachlorobiphenyl 131692 -742 -819 077183 22rsquo344rsquo5rsquo6-heptachlorobiphenyl 131261 -792 -843 051187 22rsquo34rsquo55rsquo6-heptachlorobiphenyl 131261 -894 -843 -051202 22rsquo33rsquo55rsquo66rsquo-octachlorobiphenyl 129924 -915 -915 000208 22rsquo33rsquo455rsquo66rsquo-nonachlorobiphenyl 127599 -1041 -1040 -001209 decachlorobiphenyl 125352 -1162 -1161 -001
Average absolute deviation = 038
Table 10a Modeling of the PCBs solubility with Eq (7) based on D(ao0EC) - training set
UnauthenticatedDownload Date | 82319 947 PM
EA Castro et al Central European Journal of Chemistry 2(3) 2004 500ndash523 519
n Molecule D(ao0EC) log Sw Eq (7) Residue
1 2-monochlorobiphenyl 137273 -454 -519 0654 22rsquo-dichlorobiphenyl 135764 -527 -600 07310 26-dichlorobiphenyl 135764 -521 -600 07922 234rsquo-trichlorobiphenyl 134963 -626 -643 01724 236-trichlorobiphenyl 134963 -629 -643 01426 23rsquo5-trichlorobiphenyl 134963 -601 -643 04228 244rsquo-trichlorobiphenyl 134963 -621 -643 02229 245-trichlorobiphenyl 134963 -627 -643 01630 246-trichlorobiphenyl 134963 -614 -643 02933 2rsquo34-trichlorobiphenyl 134963 -629 -643 01440 22rsquo33rsquo-tetrachlorobiphenyl 133260 -728 -735 00747 22rsquo44rsquo-tetrachlorobiphenyl 133260 -651 -735 08449 22rsquo45rsquo-tetrachlorobiphenyl 133260 -657 -735 07853 22rsquo56rsquo-tetrachlorobiphenyl 133260 -708 -735 02754 22rsquo66rsquo-tetrachlorobiphenyl 133260 -721 -735 01461 2345-tetrachlorobiphenyl 133260 -716 -735 01970 23rsquo4rsquo5-tetrachlorobiphenyl 133260 -725 -735 01082 22rsquo33rsquo4-pentachlorobiphenyl 133252 -705 -735 030116 23456-pentachlorobiphenyl 133252 -792 -735 -057134 22rsquo33rsquo56-hexachlorobiphenyl 131692 -860 -819 -041136 22rsquo33rsquo66rsquo-hexachlorobiphenyl 131692 -865 -819 -046141 22rsquo3455rsquo-hexachlorobiphenyl 131692 -768 -819 051153 22rsquo44rsquo55rsquo-hexachlorobiphenyl 131692 -856 -819 -037155 22rsquo44rsquo66rsquo-hexachlorobiphenyl 131692 -871 -819 -052156 233rsquo44rsquo5-hexachlorobiphenyl 131692 -782 -819 037158 233rsquo44rsquo6-hexachlorobiphenyl 131692 -766 -819 053171 22rsquo33rsquo44rsquo6-heptachlorobiphenyl 131261 -830 -843 013185 22rsquo3455rsquo6-heptachlorobiphenyl 131261 -846 -843 -003194 22rsquo33rsquo44rsquo55rsquo-octachlorobiphenyl 129924 -916 -915 -001206 22rsquo33rsquo44rsquo55rsquo6-nonachlorobiphenyl 127599 -1026 -1040 014
Average absolute deviation = 035
Table 10b Modeling of the PCBs solubility with Eq (7) based on D(ao0EC) - test set
UnauthenticatedDownload Date | 82319 947 PM
520 EA Castro et al Central European Journal of Chemistry 2(3) 2004 500ndash523
n Molecule D(ao1EC) log Sw Eq(8) Residue
- biphenyl 210491 -431 -430 -0013 4-monochlorobiphenyl 207973 -520 -519 -0018 24rsquo-dichlorobiphenyl 206194 -528 -582 05411 33rsquo-dichlorobiphenyl 206185 -580 -583 00312 34-dichlorobiphenyl 205306 -639 -614 -02515 44rsquo-dichlorobiphenyl 205075 -656 -622 -03418 22rsquo5-trichlorobiphenyl 205681 -602 -601 -00131 24rsquo5-trichlorobiphenyl 204562 -625 -640 01537 344rsquo-trichlorobiphenyl 203119 -706 -691 -01544 22rsquo35rsquo-tetrachlorobiphenyl 202897 -647 -699 05252 22rsquo55rsquo-tetrachlorobiphenyl 203245 -700 -687 -01366 23rsquo44rsquo-tetrachlorobiphenyl 201085 -668 -764 09675 244rsquo6-tetrachlorobiphenyl 201889 -694 -735 04177 33rsquo44rsquo-tetrachlorobiphenyl 200359 -853 -789 -06480 33rsquo55rsquo-tetrachlorobiphenyl 201793 -854 -738 -1168 22rsquo33rsquo5-pentachlorobiphenyl 201662 -696 -743 04786 22rsquo345-pentachlorobiphenyl 202421 -721 -716 -00587 22rsquo345rsquo-pentachlorobiphenyl 202019 -791 -730 -06188 22rsquo346-pentachlorobiphenyl 202499 -743 -713 -030101 22rsquo455rsquo-pentachlorobiphenyl 201479 -733 -750 017104 22rsquo466rsquo-pentachlorobiphenyl 202925 -732 -698 -034118 23rsquo44rsquo5-pentachlorobiphenyl 200036 -739 -801 062128 22rsquo33rsquo44rsquo-hexachlorobiphenyl 199268 -901 -828 -073129 22rsquo33rsquo45-hexachlorobiphenyl 199823 -807 -808 001138 22rsquo344rsquo5rsquo-hexachlorobiphenyl 198728 -832 -847 015151 22rsquo355rsquo6-hexachlorobiphenyl 200054 -742 -800 058183 22rsquo344rsquo5rsquo6-heptachlorobiphenyl 198958 -792 -839 047187 22rsquo34rsquo55rsquo6-heptachlorobiphenyl 198763 -894 -846 -048202 22rsquo33rsquo55rsquo66rsquo-octachlorobiphenyl 196833 -915 -914 -001208 22rsquo33rsquo455rsquo66rsquo-nonachlorobiphenyl 193267 -1041 -1041 000209 decachlorobiphenyl 189910 -1162 -1160 -002
Average absolute deviation = 033
Table 11a Modeling of the PCBs solubility with Eq (8) based on D(ao1EC) - training set
UnauthenticatedDownload Date | 82319 947 PM
EA Castro et al Central European Journal of Chemistry 2(3) 2004 500ndash523 521
n Molecule D(ao1EC) log Sw Eq(8) Residue
1 2-monochlorobiphenyl 209092 -454 -480 0264 22rsquo-dichlorobiphenyl 207313 -527 -543 01610 26-dichlorobiphenyl 207391 -521 -540 01922 234rsquo-trichlorobiphenyl 204214 -626 -653 02724 236-trichlorobiphenyl 205411 -629 -610 -01926 23rsquo5-trichlorobiphenyl 205117 -601 -621 02028 244rsquo-trichlorobiphenyl 203845 -621 -666 04529 245-trichlorobiphenyl 204076 -627 -657 03030 246-trichlorobiphenyl 204880 -614 -629 01533 2rsquo34-trichlorobiphenyl 204238 -629 -652 02340 22rsquo33rsquo-tetrachlorobiphenyl 202549 -728 -712 -01647 22rsquo44rsquo-tetrachlorobiphenyl 200359 -651 -789 13849 22rsquo45rsquo-tetrachlorobiphenyl 202528 -657 -712 05553 22rsquo56rsquo-tetrachlorobiphenyl 203887 -708 -664 -04454 22rsquo66rsquo-tetrachlorobiphenyl 204529 -721 -641 -08061 2345-tetrachlorobiphenyl 202582 -716 -710 -00670 23rsquo4rsquo5-tetrachlorobiphenyl 201802 -725 -738 01382 22rsquo33rsquo4-pentachlorobiphenyl 201671 -705 -743 038116 23456-pentachlorobiphenyl 202877 -792 -700 -092134 22rsquo33rsquo56-hexachlorobiphenyl 199706 -860 -812 -048136 22rsquo33rsquo66rsquo-hexachlorobiphenyl 200858 -865 -772 -093141 22rsquo3455rsquo-hexachlorobiphenyl 200171 -768 -796 028153 22rsquo44rsquo55rsquo-hexachlorobiphenyl 198188 -856 -866 010155 22rsquo44rsquo66rsquo-hexachlorobiphenyl 199796 -871 -809 -062156 233rsquo44rsquo5-hexachlorobiphenyl 198728 -782 -847 065158 233rsquo44rsquo6-hexachlorobiphenyl 198806 -766 -844 078171 22rsquo33rsquo44rsquo6-heptachlorobiphenyl 199498 -830 -820 -010185 22rsquo3455rsquo6-heptachlorobiphenyl 200941 -846 -769 -077194 22rsquo33rsquo44rsquo55rsquo-octachlorobiphenyl 197067 -916 -906 -010206 22rsquo33rsquo44rsquo55rsquo6-nonachlorobiphenyl 193384 -1026 -1037 011
Average absolute deviation = 040
Table 11b Modeling of the PCBs solubility with Eq (8) based on D(ao1EC) - test set
UnauthenticatedDownload Date | 82319 947 PM
522 EA Castro et al Central European Journal of Chemistry 2(3) 2004 500ndash523
n Molecule D(aNNC) log Sw Eq (9) Residue
- biphenyl 56206 -431 -433 0023 4-monochlorobiphenyl 55669 -520 -523 0038 24rsquo-dichlorobiphenyl 55179 -528 -604 07611 33rsquo-dichlorobiphenyl 55179 -580 -604 02412 34-dichlorobiphenyl 55179 -639 -604 -03515 44rsquo-dichlorobiphenyl 55179 -656 -604 -05218 22rsquo5-trichlorobiphenyl 54920 -602 -647 04531 24rsquo5-trichlorobiphenyl 54920 -625 -647 02237 344rsquo-trichlorobiphenyl 54920 -706 -647 -05944 22rsquo35rsquo-tetrachlorobiphenyl 54370 -647 -738 09152 22rsquo55rsquo-tetrachlorobiphenyl 54370 -700 -738 03866 23rsquo44rsquo-tetrachlorobiphenyl 54370 -668 -738 07075 244rsquo6-tetrachlorobiphenyl 54370 -694 -738 04477 33rsquo44rsquo-tetrachlorobiphenyl 54370 -853 -738 -11580 33rsquo55rsquo-tetrachlorobiphenyl 54370 -854 -738 -11683 22rsquo33rsquo5-pentachlorobiphenyl 54359 -696 -740 04486 22rsquo345-pentachlorobiphenyl 54359 -721 -740 01987 22rsquo345rsquo-pentachlorobiphenyl 54359 -791 -740 -05188 22rsquo346-pentachlorobiphenyl 54359 -743 -740 -003101 22rsquo455rsquo-pentachlorobiphenyl 54359 -733 -740 007104 22rsquo466rsquo-pentachlorobiphenyl 54359 -732 -740 008118 23rsquo44rsquo5-pentachlorobiphenyl 54359 -739 -740 001128 22rsquo33rsquo44rsquo-hexachlorobiphenyl 53860 -901 -823 -078129 22rsquo33rsquo45-hexachlorobiphenyl 53860 -807 -823 016138 22rsquo344rsquo5rsquo-hexachlorobiphenyl 53860 -832 -823 -009151 22rsquo355rsquo6-hexachlorobiphenyl 53860 -742 -823 081183 22rsquo344rsquo5rsquo6-heptachlorobiphenyl 53719 -792 -846 054187 22rsquo34rsquo55rsquo6-heptachlorobiphenyl 53719 -894 -846 -048202 22rsquo33rsquo55rsquo66rsquo-octachlorobiphenyl 53289 -915 -917 002208 22rsquo33rsquo455rsquo66rsquo-nonachlorobiphenyl 52524 -1041 -1044 003209 decachlorobiphenyl 51801 -1162 -1164 002
Average absolute deviation = 039
Table 12a Model of the PCBs solubility with Eq (9) based on D(aNNC) - training set
UnauthenticatedDownload Date | 82319 947 PM
EA Castro et al Central European Journal of Chemistry 2(3) 2004 500ndash523 523
n Molecule D(aNNC) log Sw Eq (9) Residue
1 2-monochlorobiphenyl 55669 -454 -523 0694 22rsquo-dichlorobiphenyl 55179 -527 -604 07710 26-dichlorobiphenyl 55179 -521 -604 08322 234rsquo-trichlorobiphenyl 54920 -626 -647 02124 236-trichlorobiphenyl 54920 -629 -647 01826 23rsquo5-trichlorobiphenyl 54920 -601 -647 04628 244rsquo-trichlorobiphenyl 54920 -621 -647 02629 245-trichlorobiphenyl 54920 -627 -647 02030 246-trichlorobiphenyl 54920 -614 -647 03333 2rsquo34-trichlorobiphenyl 54920 -629 -647 01840 22rsquo33rsquo-tetrachlorobiphenyl 54370 -728 -738 01047 22rsquo44rsquo-tetrachlorobiphenyl 54370 -651 -738 08749 22rsquo45rsquo-tetrachlorobiphenyl 54370 -657 -738 08153 22rsquo56rsquo-tetrachlorobiphenyl 54370 -708 -738 03054 22rsquo66rsquo-tetrachlorobiphenyl 54370 -721 -738 01761 2345-tetrachlorobiphenyl 54370 -716 -738 02270 23rsquo4rsquo5-tetrachlorobiphenyl 54370 -725 -738 01382 22rsquo33rsquo4-pentachlorobiphenyl 54359 -705 -740 035116 23456-pentachlorobiphenyl 54359 -792 -740 -052134 22rsquo33rsquo56-hexachlorobiphenyl 53860 -860 -823 -037136 22rsquo33rsquo66rsquo-hexachlorobiphenyl 53860 -865 -823 -042141 22rsquo3455rsquo-hexachlorobiphenyl 53860 -768 -823 055153 22rsquo44rsquo55rsquo-hexachlorobiphenyl 53860 -856 -823 -033155 22rsquo44rsquo66rsquo-hexachlorobiphenyl 53860 -871 -823 -048156 233rsquo44rsquo5-hexachlorobiphenyl 53860 -782 -823 041158 233rsquo44rsquo6-hexachlorobiphenyl 53860 -766 -823 057171 22rsquo33rsquo44rsquo6-heptachlorobiphenyl 53719 -830 -846 016185 22rsquo3455rsquo6-heptachlorobiphenyl 53719 -846 -846 000194 22rsquo33rsquo44rsquo55rsquo-octachlorobiphenyl 53289 -916 -917 001206 22rsquo33rsquo44rsquo55rsquo6-nonachlorobiphenyl 52524 -1026 -1044 018
Average absolute deviation = 037
Table 12b Model of the PCBs solubility with Eq (9) based on D(aNNC) - test set
UnauthenticatedDownload Date | 82319 947 PM
506 EA Castro et al Central European Journal of Chemistry 2(3) 2004 500ndash523
[21] DJG Marino PJ Peruzzo EA Castro and AA Toropov ldquoQSPR Modeling ofLipophilicity by Means of Correlation Weights of Local Graph Invariantsrdquo InternetElect J Molec Design Vol 2 (2003) pp 334ndash347
[22] AA Toropov PR Duchowicz and EA Castro ldquoStructure-Toxicity Relationshipsfor Aliphatic Compounds Based on Correlation Weighting of Local Graph InvariantsrdquoInt J Mol Sci Vol 2 (2003) pp 272ndash283
[23] PR Duchowicz EA Castro and AA Toropov ldquoQSPR Modeling of Normal BoilingPoints of Aldehydes Ketones and Esters by Means of Nearest Neighboring CodesCorrelation Weightingrdquo J Arg Chem Soc Vol 90 (2002) pp 91ndash107
[24] PR Duchowicz EA Castro and AA Toropov ldquoImproved QSPR Analysis ofStandard Entropy of Acyclic and Aromatic Compounds Using Optimized CorrelationWeights of Linear Graph Invariantsrdquo Comp Chem Vol 26 (2002) pp 327ndash332
UnauthenticatedDownload Date | 82319 947 PM
EA Castro et al Central European Journal of Chemistry 2(3) 2004 500ndash523 507
Training Set (n = 31) Test Set (n = 30) Complete set (n = 61)Descriptor r s F r s F r s F
Probe 1 D(a0EC) 09143 0609 148 09623 0404 351 09320 0514 390Probe 2 D(a0EC) 09143 0609 148 09623 0404 351 09320 0514 390Probe 3 D(a0EC) 09143 0609 148 09623 0404 351 09320 0514 390Probe 1 D(a1EC) 09143 0609 148 09623 0404 351 09320 0514 390Probe 2 D(a1EC) 09143 0609 148 09623 0404 351 09320 0514 390Probe 3 D(a1EC) 09143 0609 148 09623 0404 351 09320 0514 390Probe 1 D(ao0EC) 09140 0609 148 09620 0404 351 09320 0514 390Probe 2 D(ao0EC) 09140 0609 148 09620 0404 351 09320 0514 390Probe 3 D(ao0EC) 09140 0609 148 09620 0404 351 09320 0514 390Probe 1 D(ao1EC) 09301 0552 186 09328 0477 187 09306 0512 382Probe 2 D(ao1EC) 09301 0552 186 09330 0477 188 09307 0512 382Probe 3 D(ao1EC) 09301 0552 186 09331 0476 189 09308 0512 383Probe 1 D(aNNC) 09143 0609 148 09623 0404 351 09320 0514 390Probe 2 D(aNNC) 09143 0609 148 09623 0404 351 09320 0514 390Probe 3 D(aNNC) 09143 0609 148 09623 0404 351 09320 0514 390
r is the linear correlation coefficients is the standard error of estimatesF is the Fischer ratio
Table 1 Statistical characteristics of PCB solubility models based on local graph invariants
UnauthenticatedDownload Date | 82319 947 PM
508 EA Castro et al Central European Journal of Chemistry 2(3) 2004 500ndash523
Training Set (n = 31) Test Set (n = 30) Complete set (n = 61)Descriptor r s F r s F r s F
Probe 1 D(a0EC) 09372 0525 209 09620 0437 347 09429 0479 473Probe 2 D(a0EC) 09371 0525 209 09626 0437 353 09430 0479 474Probe 3 D(a0EC) 09372 0525 209 09627 0436 354 09431 0479 474Probe 1 D(a1EC) 09372 0524 209 09629 0434 356 09432 0478 476Probe 2 D(a1EC) 09372 0525 209 09619 0434 347 09430 0478 474Probe 3 D(a1EC) 09372 0525 209 09631 0434 358 09432 0478 476Probe 1 D(ao0EC) 09372 0524 209 09627 0434 354 09432 0478 475Probe 2 D(ao0EC) 09372 0524 209 09625 0435 353 09431 0479 474Probe 3 D(ao0EC) 09372 0524 209 09626 0435 354 09431 0478 475Probe 1 D(ao1EC) 09533 0454 289 09141 0524 142 09374 0486 428Probe 2 D(ao1EC) 09534 0454 290 09140 0524 142 09375 0485 428Probe 3 D(ao1EC) 09536 0453 291 09136 0524 141 09375 0485 428Probe 1 D(aNNC) 09372 0524 209 09627 0433 355 09433 0478 476Probe 2 D(aNNC) 09371 0525 209 09621 0432 349 09432 0477 475Probe 3 D(aNNC) 09371 0525 209 09619 0435 347 09430 0479 473
Table 2 Statistical characteristics of PCB solubility models based on local and global graphinvariants
UnauthenticatedDownload Date | 82319 947 PM
EA Castro et al Central European Journal of Chemistry 2(3) 2004 500ndash523 509
Probe 1 Probe 2 Probe 3
Correlation weights of the ak values
H 1140 1037 1140
C 3583 1517 1191
Cl 0898 0889 0934
Correlation weights of the 0EC values
0001 2986 1505 1235
0003 2837 1948 1384
Correlation weights of the NCl values
H000 1173 1287 1221
H001 1070 1199 1113
H002 1002 1128 1045
H003 1080 1150 1099
H004 0963 1046 0988
H005 1210 1200 1198
H006 1128 1113 1105
H007 1287 1195 1230
H008 1244 1150 1188
H009 1002 0950 0965
H010 0777 0769 0750
Table 3 Correlation weights for the calculation of D(a0EC)
UnauthenticatedDownload Date | 82319 947 PM
510 EA Castro et al Central European Journal of Chemistry 2(3) 2004 500ndash523
Probe 1 Probe 2 Probe 3
Correlation weights of the ak values
H 1353 1100 1200
C 1517 1026 0866
Cl 1015 0923 0834
Correlation weights of the 1EC values
0003 1655 1128 1339
0007 1315 1200 1298
0009 1635 0900 1187
Correlation weights of the NCl values
H000 1187 1098 1304
H001 1040 1019 1150
H002 0950 0963 1052
H003 1058 1019 1156
H004 0909 0923 0998
H005 1244 1100 1353
H006 1126 1037 1240
H007 1344 1141 1458
H008 1295 1120 1421
H009 0968 0923 1049
H010 0656 0750 0710
Table 4 Correlation weights for the calculation of D(a1EC)
UnauthenticatedDownload Date | 82319 947 PM
EA Castro et al Central European Journal of Chemistry 2(3) 2004 500ndash523 511
Probe 1 Probe 2 Probe 3
Correlation weights of the aok values
1s1 2022 2048 2457
1s2 0616 0650 0834
2p2 1562 1307 2416
2s2 0649 0720 0569
2p6 0686 0804 0615
3s2 0723 0703 0689
3p5 0620 0745 0554
Correlation weights of the 0EC values
0003 0656 0673 0590
0007 2281 2488 2125
0009 1380 2092 1501
0011 0568 0731 0598
Correlation weights of the N3p5 values
H000 1497 1517 1615
H001 1102 1149 1163
H002 0836 0920 0860
H003 1278 1262 1360
H004 0818 0857 0849
H005 2053 1863 2252
H006 1736 1588 1912
H007 2548 2238 2838
H008 2454 2139 2737
H009 1372 1230 1497
H010 0368 0363 0368
Table 5 Correlation weights for the calculation of D(ao0EC)
UnauthenticatedDownload Date | 82319 947 PM
512 EA Castro et al Central European Journal of Chemistry 2(3) 2004 500ndash523
Probe 1 Probe 2 Probe 3
Correlation weights of the aok values
1s1 3038 2194 3452
1s2 1170 1192 0600
2p2 4861 7942 15895
2s2 0781 1073 1171
2p6 0773 0839 0714
3s2 0711 0703 0692
3p5 0813 0579 0885
Correlation weights of the 1EC values
0021 2790 2828 2757
0033 0604 0651 0769
0045 2372 2893 2561
0051 1596 1945 1755
0057 1893 2188 1944
0063 1302 1467 1381
0069 1360 1410 1275
0075 0946 0909 0912
0081 1069 0951 0930
0093 0804 0530 0617
Correlation weights of the N3p5 values
H000 0459 0318 0424
H001 0812 0723 1001
H002 0785 0750 1032
H003 1469 1696 1976
H004 1349 1561 1836
H005 2940 3660 3834
H006 3006 3823 4008
H007 5072 6495 6688
H008 4633 5961 6215
H009 2246 2880 3039
H010 0068 0018 0028
Table 6 Correlation weights for the calculation of D(ao1EC)
UnauthenticatedDownload Date | 82319 947 PM
EA Castro et al Central European Journal of Chemistry 2(3) 2004 500ndash523 513
Probe 1 Probe 2 Probe 3
Correlation weights of the ak values
H 1440 1230 0975
C 1076 0974 1113
Cl 0953 1128 1100
Correlation weights of the NNC values
0110 1353 0926 0929
0320 1188 1025 0988
0321 1067 1051 1200
0330 1663 0760 1051
Correlation weights of the NCl values
H000 1368 0963 0997
H001 1197 0926 0974
H002 1073 0900 0950
H003 1180 0950 0975
H004 0996 0900 0938
H005 1351 1025 1025
H006 1218 0999 1000
H007 1443 1073 1050
H008 1379 1071 1037
H009 0980 0964 0950
H010 0623 0855 0878
Table 7 Correlation weights for the calculation of D(aNNC)
UnauthenticatedDownload Date | 82319 947 PM
514 EA Castro et al Central European Journal of Chemistry 2(3) 2004 500ndash523
n() Molecule D(a0EC) log Sw Eq (5) Residue
- biphenyl 119473 -431 -429 -0023 4-monochlorobiphenyl 119128 -520 -519 -0018 24rsquo-dichlorobiphenyl 118818 -528 -599 07111 33rsquo-dichlorobiphenyl 118818 -580 -599 01912 34-dichlorobiphenyl 118818 -639 -599 -04015 44rsquo-dichlorobiphenyl 118818 -656 -599 -05718 22rsquo5-trichlorobiphenyl 118654 -602 -642 04031 24rsquo5-trichlorobiphenyl 118654 -625 -642 01737 344rsquo-trichlorobiphenyl 118654 -706 -642 -06444 22rsquo35rsquo-tetrachlorobiphenyl 118295 -647 -735 08852 22rsquo55rsquo-tetrachlorobiphenyl 118295 -700 -735 03566 23rsquo44rsquo-tetrachlorobiphenyl 118295 -668 -735 06775 244rsquo6-tetrachlorobiphenyl 118295 -694 -735 04177 33rsquo44rsquo-tetrachlorobiphenyl 118295 -853 -735 -11880 33rsquo55rsquo-tetrachlorobiphenyl 118295 -854 -735 -11983 22rsquo33rsquo5-pentachlorobiphenyl 118300 -696 -734 03886 22rsquo345-pentachlorobiphenyl 118300 -721 -734 01387 22rsquo345rsquo-pentachlorobiphenyl 118300 -791 -734 -05788 22rsquo346-pentachlorobiphenyl 118300 -743 -734 -009101 22rsquo455rsquo-pentachlorobiphenyl 118300 -733 -734 001104 22rsquo466rsquo-pentachlorobiphenyl 118300 -732 -734 002118 23rsquo44rsquo5-pentachlorobiphenyl 118300 -739 -734 -005128 22rsquo33rsquo44rsquo-hexachlorobiphenyl 117976 -901 -818 -083129 22rsquo33rsquo45-hexachlorobiphenyl 117976 -807 -818 011138 22rsquo344rsquo5rsquo-hexachlorobiphenyl 117976 -832 -818 -014151 22rsquo355rsquo6-hexachlorobiphenyl 117976 -742 -818 076183 22rsquo344rsquo5rsquo6-heptachlorobiphenyl 117893 -792 -840 048187 22rsquo34rsquo55rsquo6-heptachlorobiphenyl 117893 -894 -840 -054202 22rsquo33rsquo55rsquo66rsquo-octachlorobiphenyl 117608 -915 -914 -001208 22rsquo33rsquo455rsquo66rsquo-nonachlorobiphenyl 117124 -1041 -1040 -001209 decachlorobiphenyl 116657 -1162 -1161 -001
Average absolute deviation = 038() IUPAC no
Table 8a Modeling of the PCBs solubility with Eq (5) based on D(a0EC) - training set
UnauthenticatedDownload Date | 82319 947 PM
EA Castro et al Central European Journal of Chemistry 2(3) 2004 500ndash523 515
n Molecule D(a0EC) log Sw Eq (5) Residue
1 2-monochlorobiphenyl 119128 -454 -519 0654 22rsquo-dichlorobiphenyl 118818 -527 -599 07210 26-dichlorobiphenyl 118818 -521 -599 07822 234rsquo-trichlorobiphenyl 118654 -626 -642 01624 236-trichlorobiphenyl 118654 -629 -642 01326 23rsquo5-trichlorobiphenyl 118654 -601 -642 04128 244rsquo-trichlorobiphenyl 118654 -621 -642 02129 245-trichlorobiphenyl 118654 -627 -642 01530 246-trichlorobiphenyl 118654 -614 -642 02833 2rsquo34-trichlorobiphenyl 118654 -629 -642 01340 22rsquo33rsquo-tetrachlorobiphenyl 118295 -728 -735 00747 22rsquo44rsquo-tetrachlorobiphenyl 118295 -651 -735 08449 22rsquo45rsquo-tetrachlorobiphenyl 118295 -657 -735 07853 22rsquo56rsquo-tetrachlorobiphenyl 118295 -708 -735 02754 22rsquo66rsquo-tetrachlorobiphenyl 118295 -721 -735 01461 2345-tetrachlorobiphenyl 118295 -716 -735 01970 23rsquo4rsquo5-tetrachlorobiphenyl 118295 -725 -735 01082 22rsquo33rsquo4-pentachlorobipheny 118300 -705 -734 029116 23456-pentachlorobiphenyl 118300 -792 -734 -058134 22rsquo33rsquo56-hexachlorobiphenyl 117976 -860 -818 -042136 22rsquo33rsquo66rsquo-hexachlorobiphenyl 117976 -865 -818 -047141 22rsquo3455rsquo-hexachlorobiphenyl 117976 -768 -818 050153 22rsquo44rsquo55rsquo-hexachlorobiphenyl 117976 -856 -818 -038155 22rsquo44rsquo66rsquo-hexachlorobiphenyl 117976 -871 -818 -053156 233rsquo44rsquo5-hexachlorobiphenyl 117976 -782 -818 036158 233rsquo44rsquo6-hexachlorobiphenyl 117976 -766 -818 052171 22rsquo33rsquo44rsquo6-heptachlorobiphenyl 117893 -830 -840 010185 22rsquo3455rsquo6-heptachlorobiphenyl 117893 -846 -840 -006194 22rsquo33rsquo44rsquo55rsquo-octachlorobiphenyl 117608 -916 -914 -002206 22rsquo33rsquo44rsquo55rsquo6-nonachlorobiphenyl 117124 -1026 -1040 014
Average absolute deviation = 035
Table 8b Modeling of the PCBs solubility with Eq (5) based on D(a0EC) - test set
UnauthenticatedDownload Date | 82319 947 PM
516 EA Castro et al Central European Journal of Chemistry 2(3) 2004 500ndash523
n Molecule D(a1EC) log Sw Eq (6) Residue
- biphenyl 65891 -431 -428 -0033 4-monochlorobiphenyl 65406 -520 -519 -0018 24rsquo-dichlorobiphenyl 64978 -528 -599 07111 33rsquo-dichlorobiphenyl 64978 -580 -599 01912 34-dichlorobiphenyl 64978 -639 -599 -04015 44rsquo-dichlorobiphenyl 64978 -656 -599 -04318 22rsquo5-trichlorobiphenyl 64748 -602 -642 04031 24rsquo5-trichlorobiphenyl 64748 -625 -642 01737 344rsquo-trichlorobiphenyl 64748 -706 -642 -06444 22rsquo35rsquo-tetrachlorobiphenyl 64261 -647 -733 08652 22rsquo55rsquo-tetrachlorobiphenyl 64261 -700 -733 03366 23rsquo44rsquo-tetrachlorobiphenyl 64261 -668 -733 06575 244rsquo6-tetrachlorobiphenyl 64261 -694 -733 03977 33rsquo44rsquo-tetrachlorobiphenyl 64261 -853 -733 -12080 33rsquo55rsquo-tetrachlorobiphenyl 64261 -854 -733 -12183 22rsquo33rsquo5-pentachlorobiphenyl 64258 -696 -734 03886 22rsquo345-pentachlorobiphenyl 64258 -721 -734 01387 22rsquo345rsquo-pentachlorobiphenyl 64258 -791 -734 -05788 22rsquo346-pentachlorobiphenyl 64258 -743 -734 -009101 22rsquo455rsquo-pentachlorobiphenyl 64258 -733 -734 001104 22rsquo466rsquo-pentachlorobiphenyl 64258 -732 -734 002118 23rsquo44rsquo5-pentachlorobiphenyl 64258 -739 -734 -005128 22rsquo33rsquo44rsquo-hexachlorobiphenyl 63802 -901 -819 -082129 22rsquo33rsquo45-hexachlorobiphenyl 63802 -807 -819 012138 22rsquo344rsquo5rsquo-hexachlorobiphenyl 63802 -832 -819 -013151 22rsquo355rsquo6-hexachlorobiphenyl 63802 -742 -819 077183 22rsquo344rsquo5rsquo6-heptachlorobiphenyl 63682 -792 -842 050187 22rsquo34rsquo55rsquo6-heptachlorobiphenyl 63682 -894 -842 -052202 22rsquo33rsquo55rsquo66rsquo-octachlorobiphenyl 63295 -915 -914 -001208 22rsquo33rsquo455rsquo66rsquo-nonachlorobiphenyl 62630 -1041 -1038 -003209 decachlorobiphenyl 61980 -1162 -1160 -002
Average absolute deviation = 038
Table 9a Modeling of the PCBs solubility with Eq (6) based on D(a1EC) - training set
UnauthenticatedDownload Date | 82319 947 PM
EA Castro et al Central European Journal of Chemistry 2(3) 2004 500ndash523 517
n Molecule D(a1EC) log Sw Eq (6) Residue
1 2-monochlorobiphenyl 65406 -454 -519 0654 22rsquo-dichlorobiphenyl 64978 -527 -599 07210 26-dichlorobiphenyl 64978 -521 -599 07822 234rsquo-trichlorobiphenyl 64748 -626 -642 01624 236-trichlorobiphenyl 64748 -629 -642 01326 23rsquo5-trichlorobiphenyl 64748 -601 -642 04128 244rsquo-trichlorobiphenyl 64748 -621 -642 02129 245-trichlorobiphenyl 64748 -627 -642 01530 246-trichlorobiphenyl 64748 -614 -642 02833 2rsquo34-trichlorobiphenyl 64748 -629 -642 01340 22rsquo33rsquo-tetrachlorobiphenyl 64261 -728 -733 00547 22rsquo44rsquo-tetrachlorobiphenyl 64261 -651 -733 08249 22rsquo45rsquo-tetrachlorobiphenyl 64261 -657 -733 07653 22rsquo56rsquo-tetrachlorobiphenyl 64261 -708 -733 02554 22rsquo66rsquo-tetrachlorobiphenyl 64261 -721 -733 01261 2345-tetrachlorobiphenyl 64261 -716 -733 01770 23rsquo4rsquo5-tetrachlorobiphenyl 64261 -725 -734 00982 22rsquo33rsquo4-pentachlorobiphenyl 64258 -705 -734 029116 23456-pentachlorobiphenyl 64258 -792 -734 -058134 22rsquo33rsquo56-hexachlorobiphenyl 63802 -860 -819 -041136 22rsquo33rsquo66rsquo-hexachlorobiphenyl 63802 -865 -819 -046141 22rsquo3455rsquo-hexachlorobiphenyl 63802 -768 -819 051153 22rsquo44rsquo55rsquo-hexachlorobiphenyl 63802 -856 -819 -037155 22rsquo44rsquo66rsquo-hexachlorobiphenyl 63802 -871 -819 -052156 233rsquo44rsquo5-hexachlorobiphenyl 63802 -782 -819 037158 233rsquo44rsquo6-hexachlorobiphenyl 63802 -766 -819 053171 22rsquo33rsquo44rsquo6-heptachlorobiphenyl 63682 -830 -842 012185 22rsquo3455rsquo6-heptachlorobiphenyl 63682 -846 -842 -004194 22rsquo33rsquo44rsquo55rsquo-octachlorobiphenyl 63295 -916 -914 -002206 22rsquo33rsquo44rsquo55rsquo6-nonachlorobiphenyl 62630 -1026 -1038 012
Average absolute deviation = 033
Table 9b Modeling of the PCBs solubility with Eq (6) based on D(a1EC) - test set
UnauthenticatedDownload Date | 82319 947 PM
518 EA Castro et al Central European Journal of Chemistry 2(3) 2004 500ndash523
n Molecule D(ao0EC) log Sw Eq (7) Residue
- biphenyl 138911 -431 -431 0003 4-monochlorobiphenyl 137273 -520 -519 -0018 24rsquo-dichlorobiphenyl 135764 -528 -600 07211 33rsquo-dichlorobiphenyl 135764 -580 -600 02012 34-dichlorobiphenyl 135764 -639 -600 -03915 44rsquo-dichlorobiphenyl 135764 -656 -600 -05618 22rsquo5-trichlorobiphenyl 134963 -602 -643 04131 24rsquo5-trichlorobiphenyl 134963 -625 -643 01837 344rsquo-trichlorobiphenyl 134963 -706 -643 -06344 22rsquo35rsquo-tetrachlorobiphenyl 133260 -647 -735 08852 22rsquo55rsquo-tetrachlorobiphenyl 133260 -700 -735 03566 23rsquo44rsquo-tetrachlorobiphenyl 133260 -668 -735 06775 244rsquo6-tetrachlorobiphenyl 133260 -694 -735 04177 33rsquo44rsquo-tetrachlorobiphenyl 133260 -853 -735 -11880 33rsquo55rsquo-tetrachlorobiphenyl 133260 -854 -735 -11983 22rsquo33rsquo5-pentachlorobiphenyl 133252 -696 -735 03986 22rsquo345-pentachlorobiphenyl 133252 -721 -735 01487 22rsquo345rsquo-pentachlorobiphenyl 133252 -791 -735 -05688 22rsquo346-pentachlorobiphenyl 133252 -743 -735 -008101 22rsquo455rsquo-pentachlorobiphenyl 133252 -733 -735 002104 22rsquo466rsquo-pentachlorobiphenyl 133252 -732 -735 003118 23rsquo44rsquo5-pentachlorobiphenyl 133252 -739 -735 -004128 22rsquo33rsquo44rsquo-hexachlorobiphenyl 131692 -901 -819 -082129 22rsquo33rsquo45-hexachlorobiphenyl 131692 -807 -819 012138 22rsquo344rsquo5rsquo-hexachlorobiphenyl 131692 -832 -819 -013151 22rsquo355rsquo6-hexachlorobiphenyl 131692 -742 -819 077183 22rsquo344rsquo5rsquo6-heptachlorobiphenyl 131261 -792 -843 051187 22rsquo34rsquo55rsquo6-heptachlorobiphenyl 131261 -894 -843 -051202 22rsquo33rsquo55rsquo66rsquo-octachlorobiphenyl 129924 -915 -915 000208 22rsquo33rsquo455rsquo66rsquo-nonachlorobiphenyl 127599 -1041 -1040 -001209 decachlorobiphenyl 125352 -1162 -1161 -001
Average absolute deviation = 038
Table 10a Modeling of the PCBs solubility with Eq (7) based on D(ao0EC) - training set
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EA Castro et al Central European Journal of Chemistry 2(3) 2004 500ndash523 519
n Molecule D(ao0EC) log Sw Eq (7) Residue
1 2-monochlorobiphenyl 137273 -454 -519 0654 22rsquo-dichlorobiphenyl 135764 -527 -600 07310 26-dichlorobiphenyl 135764 -521 -600 07922 234rsquo-trichlorobiphenyl 134963 -626 -643 01724 236-trichlorobiphenyl 134963 -629 -643 01426 23rsquo5-trichlorobiphenyl 134963 -601 -643 04228 244rsquo-trichlorobiphenyl 134963 -621 -643 02229 245-trichlorobiphenyl 134963 -627 -643 01630 246-trichlorobiphenyl 134963 -614 -643 02933 2rsquo34-trichlorobiphenyl 134963 -629 -643 01440 22rsquo33rsquo-tetrachlorobiphenyl 133260 -728 -735 00747 22rsquo44rsquo-tetrachlorobiphenyl 133260 -651 -735 08449 22rsquo45rsquo-tetrachlorobiphenyl 133260 -657 -735 07853 22rsquo56rsquo-tetrachlorobiphenyl 133260 -708 -735 02754 22rsquo66rsquo-tetrachlorobiphenyl 133260 -721 -735 01461 2345-tetrachlorobiphenyl 133260 -716 -735 01970 23rsquo4rsquo5-tetrachlorobiphenyl 133260 -725 -735 01082 22rsquo33rsquo4-pentachlorobiphenyl 133252 -705 -735 030116 23456-pentachlorobiphenyl 133252 -792 -735 -057134 22rsquo33rsquo56-hexachlorobiphenyl 131692 -860 -819 -041136 22rsquo33rsquo66rsquo-hexachlorobiphenyl 131692 -865 -819 -046141 22rsquo3455rsquo-hexachlorobiphenyl 131692 -768 -819 051153 22rsquo44rsquo55rsquo-hexachlorobiphenyl 131692 -856 -819 -037155 22rsquo44rsquo66rsquo-hexachlorobiphenyl 131692 -871 -819 -052156 233rsquo44rsquo5-hexachlorobiphenyl 131692 -782 -819 037158 233rsquo44rsquo6-hexachlorobiphenyl 131692 -766 -819 053171 22rsquo33rsquo44rsquo6-heptachlorobiphenyl 131261 -830 -843 013185 22rsquo3455rsquo6-heptachlorobiphenyl 131261 -846 -843 -003194 22rsquo33rsquo44rsquo55rsquo-octachlorobiphenyl 129924 -916 -915 -001206 22rsquo33rsquo44rsquo55rsquo6-nonachlorobiphenyl 127599 -1026 -1040 014
Average absolute deviation = 035
Table 10b Modeling of the PCBs solubility with Eq (7) based on D(ao0EC) - test set
UnauthenticatedDownload Date | 82319 947 PM
520 EA Castro et al Central European Journal of Chemistry 2(3) 2004 500ndash523
n Molecule D(ao1EC) log Sw Eq(8) Residue
- biphenyl 210491 -431 -430 -0013 4-monochlorobiphenyl 207973 -520 -519 -0018 24rsquo-dichlorobiphenyl 206194 -528 -582 05411 33rsquo-dichlorobiphenyl 206185 -580 -583 00312 34-dichlorobiphenyl 205306 -639 -614 -02515 44rsquo-dichlorobiphenyl 205075 -656 -622 -03418 22rsquo5-trichlorobiphenyl 205681 -602 -601 -00131 24rsquo5-trichlorobiphenyl 204562 -625 -640 01537 344rsquo-trichlorobiphenyl 203119 -706 -691 -01544 22rsquo35rsquo-tetrachlorobiphenyl 202897 -647 -699 05252 22rsquo55rsquo-tetrachlorobiphenyl 203245 -700 -687 -01366 23rsquo44rsquo-tetrachlorobiphenyl 201085 -668 -764 09675 244rsquo6-tetrachlorobiphenyl 201889 -694 -735 04177 33rsquo44rsquo-tetrachlorobiphenyl 200359 -853 -789 -06480 33rsquo55rsquo-tetrachlorobiphenyl 201793 -854 -738 -1168 22rsquo33rsquo5-pentachlorobiphenyl 201662 -696 -743 04786 22rsquo345-pentachlorobiphenyl 202421 -721 -716 -00587 22rsquo345rsquo-pentachlorobiphenyl 202019 -791 -730 -06188 22rsquo346-pentachlorobiphenyl 202499 -743 -713 -030101 22rsquo455rsquo-pentachlorobiphenyl 201479 -733 -750 017104 22rsquo466rsquo-pentachlorobiphenyl 202925 -732 -698 -034118 23rsquo44rsquo5-pentachlorobiphenyl 200036 -739 -801 062128 22rsquo33rsquo44rsquo-hexachlorobiphenyl 199268 -901 -828 -073129 22rsquo33rsquo45-hexachlorobiphenyl 199823 -807 -808 001138 22rsquo344rsquo5rsquo-hexachlorobiphenyl 198728 -832 -847 015151 22rsquo355rsquo6-hexachlorobiphenyl 200054 -742 -800 058183 22rsquo344rsquo5rsquo6-heptachlorobiphenyl 198958 -792 -839 047187 22rsquo34rsquo55rsquo6-heptachlorobiphenyl 198763 -894 -846 -048202 22rsquo33rsquo55rsquo66rsquo-octachlorobiphenyl 196833 -915 -914 -001208 22rsquo33rsquo455rsquo66rsquo-nonachlorobiphenyl 193267 -1041 -1041 000209 decachlorobiphenyl 189910 -1162 -1160 -002
Average absolute deviation = 033
Table 11a Modeling of the PCBs solubility with Eq (8) based on D(ao1EC) - training set
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EA Castro et al Central European Journal of Chemistry 2(3) 2004 500ndash523 521
n Molecule D(ao1EC) log Sw Eq(8) Residue
1 2-monochlorobiphenyl 209092 -454 -480 0264 22rsquo-dichlorobiphenyl 207313 -527 -543 01610 26-dichlorobiphenyl 207391 -521 -540 01922 234rsquo-trichlorobiphenyl 204214 -626 -653 02724 236-trichlorobiphenyl 205411 -629 -610 -01926 23rsquo5-trichlorobiphenyl 205117 -601 -621 02028 244rsquo-trichlorobiphenyl 203845 -621 -666 04529 245-trichlorobiphenyl 204076 -627 -657 03030 246-trichlorobiphenyl 204880 -614 -629 01533 2rsquo34-trichlorobiphenyl 204238 -629 -652 02340 22rsquo33rsquo-tetrachlorobiphenyl 202549 -728 -712 -01647 22rsquo44rsquo-tetrachlorobiphenyl 200359 -651 -789 13849 22rsquo45rsquo-tetrachlorobiphenyl 202528 -657 -712 05553 22rsquo56rsquo-tetrachlorobiphenyl 203887 -708 -664 -04454 22rsquo66rsquo-tetrachlorobiphenyl 204529 -721 -641 -08061 2345-tetrachlorobiphenyl 202582 -716 -710 -00670 23rsquo4rsquo5-tetrachlorobiphenyl 201802 -725 -738 01382 22rsquo33rsquo4-pentachlorobiphenyl 201671 -705 -743 038116 23456-pentachlorobiphenyl 202877 -792 -700 -092134 22rsquo33rsquo56-hexachlorobiphenyl 199706 -860 -812 -048136 22rsquo33rsquo66rsquo-hexachlorobiphenyl 200858 -865 -772 -093141 22rsquo3455rsquo-hexachlorobiphenyl 200171 -768 -796 028153 22rsquo44rsquo55rsquo-hexachlorobiphenyl 198188 -856 -866 010155 22rsquo44rsquo66rsquo-hexachlorobiphenyl 199796 -871 -809 -062156 233rsquo44rsquo5-hexachlorobiphenyl 198728 -782 -847 065158 233rsquo44rsquo6-hexachlorobiphenyl 198806 -766 -844 078171 22rsquo33rsquo44rsquo6-heptachlorobiphenyl 199498 -830 -820 -010185 22rsquo3455rsquo6-heptachlorobiphenyl 200941 -846 -769 -077194 22rsquo33rsquo44rsquo55rsquo-octachlorobiphenyl 197067 -916 -906 -010206 22rsquo33rsquo44rsquo55rsquo6-nonachlorobiphenyl 193384 -1026 -1037 011
Average absolute deviation = 040
Table 11b Modeling of the PCBs solubility with Eq (8) based on D(ao1EC) - test set
UnauthenticatedDownload Date | 82319 947 PM
522 EA Castro et al Central European Journal of Chemistry 2(3) 2004 500ndash523
n Molecule D(aNNC) log Sw Eq (9) Residue
- biphenyl 56206 -431 -433 0023 4-monochlorobiphenyl 55669 -520 -523 0038 24rsquo-dichlorobiphenyl 55179 -528 -604 07611 33rsquo-dichlorobiphenyl 55179 -580 -604 02412 34-dichlorobiphenyl 55179 -639 -604 -03515 44rsquo-dichlorobiphenyl 55179 -656 -604 -05218 22rsquo5-trichlorobiphenyl 54920 -602 -647 04531 24rsquo5-trichlorobiphenyl 54920 -625 -647 02237 344rsquo-trichlorobiphenyl 54920 -706 -647 -05944 22rsquo35rsquo-tetrachlorobiphenyl 54370 -647 -738 09152 22rsquo55rsquo-tetrachlorobiphenyl 54370 -700 -738 03866 23rsquo44rsquo-tetrachlorobiphenyl 54370 -668 -738 07075 244rsquo6-tetrachlorobiphenyl 54370 -694 -738 04477 33rsquo44rsquo-tetrachlorobiphenyl 54370 -853 -738 -11580 33rsquo55rsquo-tetrachlorobiphenyl 54370 -854 -738 -11683 22rsquo33rsquo5-pentachlorobiphenyl 54359 -696 -740 04486 22rsquo345-pentachlorobiphenyl 54359 -721 -740 01987 22rsquo345rsquo-pentachlorobiphenyl 54359 -791 -740 -05188 22rsquo346-pentachlorobiphenyl 54359 -743 -740 -003101 22rsquo455rsquo-pentachlorobiphenyl 54359 -733 -740 007104 22rsquo466rsquo-pentachlorobiphenyl 54359 -732 -740 008118 23rsquo44rsquo5-pentachlorobiphenyl 54359 -739 -740 001128 22rsquo33rsquo44rsquo-hexachlorobiphenyl 53860 -901 -823 -078129 22rsquo33rsquo45-hexachlorobiphenyl 53860 -807 -823 016138 22rsquo344rsquo5rsquo-hexachlorobiphenyl 53860 -832 -823 -009151 22rsquo355rsquo6-hexachlorobiphenyl 53860 -742 -823 081183 22rsquo344rsquo5rsquo6-heptachlorobiphenyl 53719 -792 -846 054187 22rsquo34rsquo55rsquo6-heptachlorobiphenyl 53719 -894 -846 -048202 22rsquo33rsquo55rsquo66rsquo-octachlorobiphenyl 53289 -915 -917 002208 22rsquo33rsquo455rsquo66rsquo-nonachlorobiphenyl 52524 -1041 -1044 003209 decachlorobiphenyl 51801 -1162 -1164 002
Average absolute deviation = 039
Table 12a Model of the PCBs solubility with Eq (9) based on D(aNNC) - training set
UnauthenticatedDownload Date | 82319 947 PM
EA Castro et al Central European Journal of Chemistry 2(3) 2004 500ndash523 523
n Molecule D(aNNC) log Sw Eq (9) Residue
1 2-monochlorobiphenyl 55669 -454 -523 0694 22rsquo-dichlorobiphenyl 55179 -527 -604 07710 26-dichlorobiphenyl 55179 -521 -604 08322 234rsquo-trichlorobiphenyl 54920 -626 -647 02124 236-trichlorobiphenyl 54920 -629 -647 01826 23rsquo5-trichlorobiphenyl 54920 -601 -647 04628 244rsquo-trichlorobiphenyl 54920 -621 -647 02629 245-trichlorobiphenyl 54920 -627 -647 02030 246-trichlorobiphenyl 54920 -614 -647 03333 2rsquo34-trichlorobiphenyl 54920 -629 -647 01840 22rsquo33rsquo-tetrachlorobiphenyl 54370 -728 -738 01047 22rsquo44rsquo-tetrachlorobiphenyl 54370 -651 -738 08749 22rsquo45rsquo-tetrachlorobiphenyl 54370 -657 -738 08153 22rsquo56rsquo-tetrachlorobiphenyl 54370 -708 -738 03054 22rsquo66rsquo-tetrachlorobiphenyl 54370 -721 -738 01761 2345-tetrachlorobiphenyl 54370 -716 -738 02270 23rsquo4rsquo5-tetrachlorobiphenyl 54370 -725 -738 01382 22rsquo33rsquo4-pentachlorobiphenyl 54359 -705 -740 035116 23456-pentachlorobiphenyl 54359 -792 -740 -052134 22rsquo33rsquo56-hexachlorobiphenyl 53860 -860 -823 -037136 22rsquo33rsquo66rsquo-hexachlorobiphenyl 53860 -865 -823 -042141 22rsquo3455rsquo-hexachlorobiphenyl 53860 -768 -823 055153 22rsquo44rsquo55rsquo-hexachlorobiphenyl 53860 -856 -823 -033155 22rsquo44rsquo66rsquo-hexachlorobiphenyl 53860 -871 -823 -048156 233rsquo44rsquo5-hexachlorobiphenyl 53860 -782 -823 041158 233rsquo44rsquo6-hexachlorobiphenyl 53860 -766 -823 057171 22rsquo33rsquo44rsquo6-heptachlorobiphenyl 53719 -830 -846 016185 22rsquo3455rsquo6-heptachlorobiphenyl 53719 -846 -846 000194 22rsquo33rsquo44rsquo55rsquo-octachlorobiphenyl 53289 -916 -917 001206 22rsquo33rsquo44rsquo55rsquo6-nonachlorobiphenyl 52524 -1026 -1044 018
Average absolute deviation = 037
Table 12b Model of the PCBs solubility with Eq (9) based on D(aNNC) - test set
UnauthenticatedDownload Date | 82319 947 PM
EA Castro et al Central European Journal of Chemistry 2(3) 2004 500ndash523 507
Training Set (n = 31) Test Set (n = 30) Complete set (n = 61)Descriptor r s F r s F r s F
Probe 1 D(a0EC) 09143 0609 148 09623 0404 351 09320 0514 390Probe 2 D(a0EC) 09143 0609 148 09623 0404 351 09320 0514 390Probe 3 D(a0EC) 09143 0609 148 09623 0404 351 09320 0514 390Probe 1 D(a1EC) 09143 0609 148 09623 0404 351 09320 0514 390Probe 2 D(a1EC) 09143 0609 148 09623 0404 351 09320 0514 390Probe 3 D(a1EC) 09143 0609 148 09623 0404 351 09320 0514 390Probe 1 D(ao0EC) 09140 0609 148 09620 0404 351 09320 0514 390Probe 2 D(ao0EC) 09140 0609 148 09620 0404 351 09320 0514 390Probe 3 D(ao0EC) 09140 0609 148 09620 0404 351 09320 0514 390Probe 1 D(ao1EC) 09301 0552 186 09328 0477 187 09306 0512 382Probe 2 D(ao1EC) 09301 0552 186 09330 0477 188 09307 0512 382Probe 3 D(ao1EC) 09301 0552 186 09331 0476 189 09308 0512 383Probe 1 D(aNNC) 09143 0609 148 09623 0404 351 09320 0514 390Probe 2 D(aNNC) 09143 0609 148 09623 0404 351 09320 0514 390Probe 3 D(aNNC) 09143 0609 148 09623 0404 351 09320 0514 390
r is the linear correlation coefficients is the standard error of estimatesF is the Fischer ratio
Table 1 Statistical characteristics of PCB solubility models based on local graph invariants
UnauthenticatedDownload Date | 82319 947 PM
508 EA Castro et al Central European Journal of Chemistry 2(3) 2004 500ndash523
Training Set (n = 31) Test Set (n = 30) Complete set (n = 61)Descriptor r s F r s F r s F
Probe 1 D(a0EC) 09372 0525 209 09620 0437 347 09429 0479 473Probe 2 D(a0EC) 09371 0525 209 09626 0437 353 09430 0479 474Probe 3 D(a0EC) 09372 0525 209 09627 0436 354 09431 0479 474Probe 1 D(a1EC) 09372 0524 209 09629 0434 356 09432 0478 476Probe 2 D(a1EC) 09372 0525 209 09619 0434 347 09430 0478 474Probe 3 D(a1EC) 09372 0525 209 09631 0434 358 09432 0478 476Probe 1 D(ao0EC) 09372 0524 209 09627 0434 354 09432 0478 475Probe 2 D(ao0EC) 09372 0524 209 09625 0435 353 09431 0479 474Probe 3 D(ao0EC) 09372 0524 209 09626 0435 354 09431 0478 475Probe 1 D(ao1EC) 09533 0454 289 09141 0524 142 09374 0486 428Probe 2 D(ao1EC) 09534 0454 290 09140 0524 142 09375 0485 428Probe 3 D(ao1EC) 09536 0453 291 09136 0524 141 09375 0485 428Probe 1 D(aNNC) 09372 0524 209 09627 0433 355 09433 0478 476Probe 2 D(aNNC) 09371 0525 209 09621 0432 349 09432 0477 475Probe 3 D(aNNC) 09371 0525 209 09619 0435 347 09430 0479 473
Table 2 Statistical characteristics of PCB solubility models based on local and global graphinvariants
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EA Castro et al Central European Journal of Chemistry 2(3) 2004 500ndash523 509
Probe 1 Probe 2 Probe 3
Correlation weights of the ak values
H 1140 1037 1140
C 3583 1517 1191
Cl 0898 0889 0934
Correlation weights of the 0EC values
0001 2986 1505 1235
0003 2837 1948 1384
Correlation weights of the NCl values
H000 1173 1287 1221
H001 1070 1199 1113
H002 1002 1128 1045
H003 1080 1150 1099
H004 0963 1046 0988
H005 1210 1200 1198
H006 1128 1113 1105
H007 1287 1195 1230
H008 1244 1150 1188
H009 1002 0950 0965
H010 0777 0769 0750
Table 3 Correlation weights for the calculation of D(a0EC)
UnauthenticatedDownload Date | 82319 947 PM
510 EA Castro et al Central European Journal of Chemistry 2(3) 2004 500ndash523
Probe 1 Probe 2 Probe 3
Correlation weights of the ak values
H 1353 1100 1200
C 1517 1026 0866
Cl 1015 0923 0834
Correlation weights of the 1EC values
0003 1655 1128 1339
0007 1315 1200 1298
0009 1635 0900 1187
Correlation weights of the NCl values
H000 1187 1098 1304
H001 1040 1019 1150
H002 0950 0963 1052
H003 1058 1019 1156
H004 0909 0923 0998
H005 1244 1100 1353
H006 1126 1037 1240
H007 1344 1141 1458
H008 1295 1120 1421
H009 0968 0923 1049
H010 0656 0750 0710
Table 4 Correlation weights for the calculation of D(a1EC)
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EA Castro et al Central European Journal of Chemistry 2(3) 2004 500ndash523 511
Probe 1 Probe 2 Probe 3
Correlation weights of the aok values
1s1 2022 2048 2457
1s2 0616 0650 0834
2p2 1562 1307 2416
2s2 0649 0720 0569
2p6 0686 0804 0615
3s2 0723 0703 0689
3p5 0620 0745 0554
Correlation weights of the 0EC values
0003 0656 0673 0590
0007 2281 2488 2125
0009 1380 2092 1501
0011 0568 0731 0598
Correlation weights of the N3p5 values
H000 1497 1517 1615
H001 1102 1149 1163
H002 0836 0920 0860
H003 1278 1262 1360
H004 0818 0857 0849
H005 2053 1863 2252
H006 1736 1588 1912
H007 2548 2238 2838
H008 2454 2139 2737
H009 1372 1230 1497
H010 0368 0363 0368
Table 5 Correlation weights for the calculation of D(ao0EC)
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512 EA Castro et al Central European Journal of Chemistry 2(3) 2004 500ndash523
Probe 1 Probe 2 Probe 3
Correlation weights of the aok values
1s1 3038 2194 3452
1s2 1170 1192 0600
2p2 4861 7942 15895
2s2 0781 1073 1171
2p6 0773 0839 0714
3s2 0711 0703 0692
3p5 0813 0579 0885
Correlation weights of the 1EC values
0021 2790 2828 2757
0033 0604 0651 0769
0045 2372 2893 2561
0051 1596 1945 1755
0057 1893 2188 1944
0063 1302 1467 1381
0069 1360 1410 1275
0075 0946 0909 0912
0081 1069 0951 0930
0093 0804 0530 0617
Correlation weights of the N3p5 values
H000 0459 0318 0424
H001 0812 0723 1001
H002 0785 0750 1032
H003 1469 1696 1976
H004 1349 1561 1836
H005 2940 3660 3834
H006 3006 3823 4008
H007 5072 6495 6688
H008 4633 5961 6215
H009 2246 2880 3039
H010 0068 0018 0028
Table 6 Correlation weights for the calculation of D(ao1EC)
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EA Castro et al Central European Journal of Chemistry 2(3) 2004 500ndash523 513
Probe 1 Probe 2 Probe 3
Correlation weights of the ak values
H 1440 1230 0975
C 1076 0974 1113
Cl 0953 1128 1100
Correlation weights of the NNC values
0110 1353 0926 0929
0320 1188 1025 0988
0321 1067 1051 1200
0330 1663 0760 1051
Correlation weights of the NCl values
H000 1368 0963 0997
H001 1197 0926 0974
H002 1073 0900 0950
H003 1180 0950 0975
H004 0996 0900 0938
H005 1351 1025 1025
H006 1218 0999 1000
H007 1443 1073 1050
H008 1379 1071 1037
H009 0980 0964 0950
H010 0623 0855 0878
Table 7 Correlation weights for the calculation of D(aNNC)
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514 EA Castro et al Central European Journal of Chemistry 2(3) 2004 500ndash523
n() Molecule D(a0EC) log Sw Eq (5) Residue
- biphenyl 119473 -431 -429 -0023 4-monochlorobiphenyl 119128 -520 -519 -0018 24rsquo-dichlorobiphenyl 118818 -528 -599 07111 33rsquo-dichlorobiphenyl 118818 -580 -599 01912 34-dichlorobiphenyl 118818 -639 -599 -04015 44rsquo-dichlorobiphenyl 118818 -656 -599 -05718 22rsquo5-trichlorobiphenyl 118654 -602 -642 04031 24rsquo5-trichlorobiphenyl 118654 -625 -642 01737 344rsquo-trichlorobiphenyl 118654 -706 -642 -06444 22rsquo35rsquo-tetrachlorobiphenyl 118295 -647 -735 08852 22rsquo55rsquo-tetrachlorobiphenyl 118295 -700 -735 03566 23rsquo44rsquo-tetrachlorobiphenyl 118295 -668 -735 06775 244rsquo6-tetrachlorobiphenyl 118295 -694 -735 04177 33rsquo44rsquo-tetrachlorobiphenyl 118295 -853 -735 -11880 33rsquo55rsquo-tetrachlorobiphenyl 118295 -854 -735 -11983 22rsquo33rsquo5-pentachlorobiphenyl 118300 -696 -734 03886 22rsquo345-pentachlorobiphenyl 118300 -721 -734 01387 22rsquo345rsquo-pentachlorobiphenyl 118300 -791 -734 -05788 22rsquo346-pentachlorobiphenyl 118300 -743 -734 -009101 22rsquo455rsquo-pentachlorobiphenyl 118300 -733 -734 001104 22rsquo466rsquo-pentachlorobiphenyl 118300 -732 -734 002118 23rsquo44rsquo5-pentachlorobiphenyl 118300 -739 -734 -005128 22rsquo33rsquo44rsquo-hexachlorobiphenyl 117976 -901 -818 -083129 22rsquo33rsquo45-hexachlorobiphenyl 117976 -807 -818 011138 22rsquo344rsquo5rsquo-hexachlorobiphenyl 117976 -832 -818 -014151 22rsquo355rsquo6-hexachlorobiphenyl 117976 -742 -818 076183 22rsquo344rsquo5rsquo6-heptachlorobiphenyl 117893 -792 -840 048187 22rsquo34rsquo55rsquo6-heptachlorobiphenyl 117893 -894 -840 -054202 22rsquo33rsquo55rsquo66rsquo-octachlorobiphenyl 117608 -915 -914 -001208 22rsquo33rsquo455rsquo66rsquo-nonachlorobiphenyl 117124 -1041 -1040 -001209 decachlorobiphenyl 116657 -1162 -1161 -001
Average absolute deviation = 038() IUPAC no
Table 8a Modeling of the PCBs solubility with Eq (5) based on D(a0EC) - training set
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EA Castro et al Central European Journal of Chemistry 2(3) 2004 500ndash523 515
n Molecule D(a0EC) log Sw Eq (5) Residue
1 2-monochlorobiphenyl 119128 -454 -519 0654 22rsquo-dichlorobiphenyl 118818 -527 -599 07210 26-dichlorobiphenyl 118818 -521 -599 07822 234rsquo-trichlorobiphenyl 118654 -626 -642 01624 236-trichlorobiphenyl 118654 -629 -642 01326 23rsquo5-trichlorobiphenyl 118654 -601 -642 04128 244rsquo-trichlorobiphenyl 118654 -621 -642 02129 245-trichlorobiphenyl 118654 -627 -642 01530 246-trichlorobiphenyl 118654 -614 -642 02833 2rsquo34-trichlorobiphenyl 118654 -629 -642 01340 22rsquo33rsquo-tetrachlorobiphenyl 118295 -728 -735 00747 22rsquo44rsquo-tetrachlorobiphenyl 118295 -651 -735 08449 22rsquo45rsquo-tetrachlorobiphenyl 118295 -657 -735 07853 22rsquo56rsquo-tetrachlorobiphenyl 118295 -708 -735 02754 22rsquo66rsquo-tetrachlorobiphenyl 118295 -721 -735 01461 2345-tetrachlorobiphenyl 118295 -716 -735 01970 23rsquo4rsquo5-tetrachlorobiphenyl 118295 -725 -735 01082 22rsquo33rsquo4-pentachlorobipheny 118300 -705 -734 029116 23456-pentachlorobiphenyl 118300 -792 -734 -058134 22rsquo33rsquo56-hexachlorobiphenyl 117976 -860 -818 -042136 22rsquo33rsquo66rsquo-hexachlorobiphenyl 117976 -865 -818 -047141 22rsquo3455rsquo-hexachlorobiphenyl 117976 -768 -818 050153 22rsquo44rsquo55rsquo-hexachlorobiphenyl 117976 -856 -818 -038155 22rsquo44rsquo66rsquo-hexachlorobiphenyl 117976 -871 -818 -053156 233rsquo44rsquo5-hexachlorobiphenyl 117976 -782 -818 036158 233rsquo44rsquo6-hexachlorobiphenyl 117976 -766 -818 052171 22rsquo33rsquo44rsquo6-heptachlorobiphenyl 117893 -830 -840 010185 22rsquo3455rsquo6-heptachlorobiphenyl 117893 -846 -840 -006194 22rsquo33rsquo44rsquo55rsquo-octachlorobiphenyl 117608 -916 -914 -002206 22rsquo33rsquo44rsquo55rsquo6-nonachlorobiphenyl 117124 -1026 -1040 014
Average absolute deviation = 035
Table 8b Modeling of the PCBs solubility with Eq (5) based on D(a0EC) - test set
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516 EA Castro et al Central European Journal of Chemistry 2(3) 2004 500ndash523
n Molecule D(a1EC) log Sw Eq (6) Residue
- biphenyl 65891 -431 -428 -0033 4-monochlorobiphenyl 65406 -520 -519 -0018 24rsquo-dichlorobiphenyl 64978 -528 -599 07111 33rsquo-dichlorobiphenyl 64978 -580 -599 01912 34-dichlorobiphenyl 64978 -639 -599 -04015 44rsquo-dichlorobiphenyl 64978 -656 -599 -04318 22rsquo5-trichlorobiphenyl 64748 -602 -642 04031 24rsquo5-trichlorobiphenyl 64748 -625 -642 01737 344rsquo-trichlorobiphenyl 64748 -706 -642 -06444 22rsquo35rsquo-tetrachlorobiphenyl 64261 -647 -733 08652 22rsquo55rsquo-tetrachlorobiphenyl 64261 -700 -733 03366 23rsquo44rsquo-tetrachlorobiphenyl 64261 -668 -733 06575 244rsquo6-tetrachlorobiphenyl 64261 -694 -733 03977 33rsquo44rsquo-tetrachlorobiphenyl 64261 -853 -733 -12080 33rsquo55rsquo-tetrachlorobiphenyl 64261 -854 -733 -12183 22rsquo33rsquo5-pentachlorobiphenyl 64258 -696 -734 03886 22rsquo345-pentachlorobiphenyl 64258 -721 -734 01387 22rsquo345rsquo-pentachlorobiphenyl 64258 -791 -734 -05788 22rsquo346-pentachlorobiphenyl 64258 -743 -734 -009101 22rsquo455rsquo-pentachlorobiphenyl 64258 -733 -734 001104 22rsquo466rsquo-pentachlorobiphenyl 64258 -732 -734 002118 23rsquo44rsquo5-pentachlorobiphenyl 64258 -739 -734 -005128 22rsquo33rsquo44rsquo-hexachlorobiphenyl 63802 -901 -819 -082129 22rsquo33rsquo45-hexachlorobiphenyl 63802 -807 -819 012138 22rsquo344rsquo5rsquo-hexachlorobiphenyl 63802 -832 -819 -013151 22rsquo355rsquo6-hexachlorobiphenyl 63802 -742 -819 077183 22rsquo344rsquo5rsquo6-heptachlorobiphenyl 63682 -792 -842 050187 22rsquo34rsquo55rsquo6-heptachlorobiphenyl 63682 -894 -842 -052202 22rsquo33rsquo55rsquo66rsquo-octachlorobiphenyl 63295 -915 -914 -001208 22rsquo33rsquo455rsquo66rsquo-nonachlorobiphenyl 62630 -1041 -1038 -003209 decachlorobiphenyl 61980 -1162 -1160 -002
Average absolute deviation = 038
Table 9a Modeling of the PCBs solubility with Eq (6) based on D(a1EC) - training set
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EA Castro et al Central European Journal of Chemistry 2(3) 2004 500ndash523 517
n Molecule D(a1EC) log Sw Eq (6) Residue
1 2-monochlorobiphenyl 65406 -454 -519 0654 22rsquo-dichlorobiphenyl 64978 -527 -599 07210 26-dichlorobiphenyl 64978 -521 -599 07822 234rsquo-trichlorobiphenyl 64748 -626 -642 01624 236-trichlorobiphenyl 64748 -629 -642 01326 23rsquo5-trichlorobiphenyl 64748 -601 -642 04128 244rsquo-trichlorobiphenyl 64748 -621 -642 02129 245-trichlorobiphenyl 64748 -627 -642 01530 246-trichlorobiphenyl 64748 -614 -642 02833 2rsquo34-trichlorobiphenyl 64748 -629 -642 01340 22rsquo33rsquo-tetrachlorobiphenyl 64261 -728 -733 00547 22rsquo44rsquo-tetrachlorobiphenyl 64261 -651 -733 08249 22rsquo45rsquo-tetrachlorobiphenyl 64261 -657 -733 07653 22rsquo56rsquo-tetrachlorobiphenyl 64261 -708 -733 02554 22rsquo66rsquo-tetrachlorobiphenyl 64261 -721 -733 01261 2345-tetrachlorobiphenyl 64261 -716 -733 01770 23rsquo4rsquo5-tetrachlorobiphenyl 64261 -725 -734 00982 22rsquo33rsquo4-pentachlorobiphenyl 64258 -705 -734 029116 23456-pentachlorobiphenyl 64258 -792 -734 -058134 22rsquo33rsquo56-hexachlorobiphenyl 63802 -860 -819 -041136 22rsquo33rsquo66rsquo-hexachlorobiphenyl 63802 -865 -819 -046141 22rsquo3455rsquo-hexachlorobiphenyl 63802 -768 -819 051153 22rsquo44rsquo55rsquo-hexachlorobiphenyl 63802 -856 -819 -037155 22rsquo44rsquo66rsquo-hexachlorobiphenyl 63802 -871 -819 -052156 233rsquo44rsquo5-hexachlorobiphenyl 63802 -782 -819 037158 233rsquo44rsquo6-hexachlorobiphenyl 63802 -766 -819 053171 22rsquo33rsquo44rsquo6-heptachlorobiphenyl 63682 -830 -842 012185 22rsquo3455rsquo6-heptachlorobiphenyl 63682 -846 -842 -004194 22rsquo33rsquo44rsquo55rsquo-octachlorobiphenyl 63295 -916 -914 -002206 22rsquo33rsquo44rsquo55rsquo6-nonachlorobiphenyl 62630 -1026 -1038 012
Average absolute deviation = 033
Table 9b Modeling of the PCBs solubility with Eq (6) based on D(a1EC) - test set
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518 EA Castro et al Central European Journal of Chemistry 2(3) 2004 500ndash523
n Molecule D(ao0EC) log Sw Eq (7) Residue
- biphenyl 138911 -431 -431 0003 4-monochlorobiphenyl 137273 -520 -519 -0018 24rsquo-dichlorobiphenyl 135764 -528 -600 07211 33rsquo-dichlorobiphenyl 135764 -580 -600 02012 34-dichlorobiphenyl 135764 -639 -600 -03915 44rsquo-dichlorobiphenyl 135764 -656 -600 -05618 22rsquo5-trichlorobiphenyl 134963 -602 -643 04131 24rsquo5-trichlorobiphenyl 134963 -625 -643 01837 344rsquo-trichlorobiphenyl 134963 -706 -643 -06344 22rsquo35rsquo-tetrachlorobiphenyl 133260 -647 -735 08852 22rsquo55rsquo-tetrachlorobiphenyl 133260 -700 -735 03566 23rsquo44rsquo-tetrachlorobiphenyl 133260 -668 -735 06775 244rsquo6-tetrachlorobiphenyl 133260 -694 -735 04177 33rsquo44rsquo-tetrachlorobiphenyl 133260 -853 -735 -11880 33rsquo55rsquo-tetrachlorobiphenyl 133260 -854 -735 -11983 22rsquo33rsquo5-pentachlorobiphenyl 133252 -696 -735 03986 22rsquo345-pentachlorobiphenyl 133252 -721 -735 01487 22rsquo345rsquo-pentachlorobiphenyl 133252 -791 -735 -05688 22rsquo346-pentachlorobiphenyl 133252 -743 -735 -008101 22rsquo455rsquo-pentachlorobiphenyl 133252 -733 -735 002104 22rsquo466rsquo-pentachlorobiphenyl 133252 -732 -735 003118 23rsquo44rsquo5-pentachlorobiphenyl 133252 -739 -735 -004128 22rsquo33rsquo44rsquo-hexachlorobiphenyl 131692 -901 -819 -082129 22rsquo33rsquo45-hexachlorobiphenyl 131692 -807 -819 012138 22rsquo344rsquo5rsquo-hexachlorobiphenyl 131692 -832 -819 -013151 22rsquo355rsquo6-hexachlorobiphenyl 131692 -742 -819 077183 22rsquo344rsquo5rsquo6-heptachlorobiphenyl 131261 -792 -843 051187 22rsquo34rsquo55rsquo6-heptachlorobiphenyl 131261 -894 -843 -051202 22rsquo33rsquo55rsquo66rsquo-octachlorobiphenyl 129924 -915 -915 000208 22rsquo33rsquo455rsquo66rsquo-nonachlorobiphenyl 127599 -1041 -1040 -001209 decachlorobiphenyl 125352 -1162 -1161 -001
Average absolute deviation = 038
Table 10a Modeling of the PCBs solubility with Eq (7) based on D(ao0EC) - training set
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EA Castro et al Central European Journal of Chemistry 2(3) 2004 500ndash523 519
n Molecule D(ao0EC) log Sw Eq (7) Residue
1 2-monochlorobiphenyl 137273 -454 -519 0654 22rsquo-dichlorobiphenyl 135764 -527 -600 07310 26-dichlorobiphenyl 135764 -521 -600 07922 234rsquo-trichlorobiphenyl 134963 -626 -643 01724 236-trichlorobiphenyl 134963 -629 -643 01426 23rsquo5-trichlorobiphenyl 134963 -601 -643 04228 244rsquo-trichlorobiphenyl 134963 -621 -643 02229 245-trichlorobiphenyl 134963 -627 -643 01630 246-trichlorobiphenyl 134963 -614 -643 02933 2rsquo34-trichlorobiphenyl 134963 -629 -643 01440 22rsquo33rsquo-tetrachlorobiphenyl 133260 -728 -735 00747 22rsquo44rsquo-tetrachlorobiphenyl 133260 -651 -735 08449 22rsquo45rsquo-tetrachlorobiphenyl 133260 -657 -735 07853 22rsquo56rsquo-tetrachlorobiphenyl 133260 -708 -735 02754 22rsquo66rsquo-tetrachlorobiphenyl 133260 -721 -735 01461 2345-tetrachlorobiphenyl 133260 -716 -735 01970 23rsquo4rsquo5-tetrachlorobiphenyl 133260 -725 -735 01082 22rsquo33rsquo4-pentachlorobiphenyl 133252 -705 -735 030116 23456-pentachlorobiphenyl 133252 -792 -735 -057134 22rsquo33rsquo56-hexachlorobiphenyl 131692 -860 -819 -041136 22rsquo33rsquo66rsquo-hexachlorobiphenyl 131692 -865 -819 -046141 22rsquo3455rsquo-hexachlorobiphenyl 131692 -768 -819 051153 22rsquo44rsquo55rsquo-hexachlorobiphenyl 131692 -856 -819 -037155 22rsquo44rsquo66rsquo-hexachlorobiphenyl 131692 -871 -819 -052156 233rsquo44rsquo5-hexachlorobiphenyl 131692 -782 -819 037158 233rsquo44rsquo6-hexachlorobiphenyl 131692 -766 -819 053171 22rsquo33rsquo44rsquo6-heptachlorobiphenyl 131261 -830 -843 013185 22rsquo3455rsquo6-heptachlorobiphenyl 131261 -846 -843 -003194 22rsquo33rsquo44rsquo55rsquo-octachlorobiphenyl 129924 -916 -915 -001206 22rsquo33rsquo44rsquo55rsquo6-nonachlorobiphenyl 127599 -1026 -1040 014
Average absolute deviation = 035
Table 10b Modeling of the PCBs solubility with Eq (7) based on D(ao0EC) - test set
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520 EA Castro et al Central European Journal of Chemistry 2(3) 2004 500ndash523
n Molecule D(ao1EC) log Sw Eq(8) Residue
- biphenyl 210491 -431 -430 -0013 4-monochlorobiphenyl 207973 -520 -519 -0018 24rsquo-dichlorobiphenyl 206194 -528 -582 05411 33rsquo-dichlorobiphenyl 206185 -580 -583 00312 34-dichlorobiphenyl 205306 -639 -614 -02515 44rsquo-dichlorobiphenyl 205075 -656 -622 -03418 22rsquo5-trichlorobiphenyl 205681 -602 -601 -00131 24rsquo5-trichlorobiphenyl 204562 -625 -640 01537 344rsquo-trichlorobiphenyl 203119 -706 -691 -01544 22rsquo35rsquo-tetrachlorobiphenyl 202897 -647 -699 05252 22rsquo55rsquo-tetrachlorobiphenyl 203245 -700 -687 -01366 23rsquo44rsquo-tetrachlorobiphenyl 201085 -668 -764 09675 244rsquo6-tetrachlorobiphenyl 201889 -694 -735 04177 33rsquo44rsquo-tetrachlorobiphenyl 200359 -853 -789 -06480 33rsquo55rsquo-tetrachlorobiphenyl 201793 -854 -738 -1168 22rsquo33rsquo5-pentachlorobiphenyl 201662 -696 -743 04786 22rsquo345-pentachlorobiphenyl 202421 -721 -716 -00587 22rsquo345rsquo-pentachlorobiphenyl 202019 -791 -730 -06188 22rsquo346-pentachlorobiphenyl 202499 -743 -713 -030101 22rsquo455rsquo-pentachlorobiphenyl 201479 -733 -750 017104 22rsquo466rsquo-pentachlorobiphenyl 202925 -732 -698 -034118 23rsquo44rsquo5-pentachlorobiphenyl 200036 -739 -801 062128 22rsquo33rsquo44rsquo-hexachlorobiphenyl 199268 -901 -828 -073129 22rsquo33rsquo45-hexachlorobiphenyl 199823 -807 -808 001138 22rsquo344rsquo5rsquo-hexachlorobiphenyl 198728 -832 -847 015151 22rsquo355rsquo6-hexachlorobiphenyl 200054 -742 -800 058183 22rsquo344rsquo5rsquo6-heptachlorobiphenyl 198958 -792 -839 047187 22rsquo34rsquo55rsquo6-heptachlorobiphenyl 198763 -894 -846 -048202 22rsquo33rsquo55rsquo66rsquo-octachlorobiphenyl 196833 -915 -914 -001208 22rsquo33rsquo455rsquo66rsquo-nonachlorobiphenyl 193267 -1041 -1041 000209 decachlorobiphenyl 189910 -1162 -1160 -002
Average absolute deviation = 033
Table 11a Modeling of the PCBs solubility with Eq (8) based on D(ao1EC) - training set
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EA Castro et al Central European Journal of Chemistry 2(3) 2004 500ndash523 521
n Molecule D(ao1EC) log Sw Eq(8) Residue
1 2-monochlorobiphenyl 209092 -454 -480 0264 22rsquo-dichlorobiphenyl 207313 -527 -543 01610 26-dichlorobiphenyl 207391 -521 -540 01922 234rsquo-trichlorobiphenyl 204214 -626 -653 02724 236-trichlorobiphenyl 205411 -629 -610 -01926 23rsquo5-trichlorobiphenyl 205117 -601 -621 02028 244rsquo-trichlorobiphenyl 203845 -621 -666 04529 245-trichlorobiphenyl 204076 -627 -657 03030 246-trichlorobiphenyl 204880 -614 -629 01533 2rsquo34-trichlorobiphenyl 204238 -629 -652 02340 22rsquo33rsquo-tetrachlorobiphenyl 202549 -728 -712 -01647 22rsquo44rsquo-tetrachlorobiphenyl 200359 -651 -789 13849 22rsquo45rsquo-tetrachlorobiphenyl 202528 -657 -712 05553 22rsquo56rsquo-tetrachlorobiphenyl 203887 -708 -664 -04454 22rsquo66rsquo-tetrachlorobiphenyl 204529 -721 -641 -08061 2345-tetrachlorobiphenyl 202582 -716 -710 -00670 23rsquo4rsquo5-tetrachlorobiphenyl 201802 -725 -738 01382 22rsquo33rsquo4-pentachlorobiphenyl 201671 -705 -743 038116 23456-pentachlorobiphenyl 202877 -792 -700 -092134 22rsquo33rsquo56-hexachlorobiphenyl 199706 -860 -812 -048136 22rsquo33rsquo66rsquo-hexachlorobiphenyl 200858 -865 -772 -093141 22rsquo3455rsquo-hexachlorobiphenyl 200171 -768 -796 028153 22rsquo44rsquo55rsquo-hexachlorobiphenyl 198188 -856 -866 010155 22rsquo44rsquo66rsquo-hexachlorobiphenyl 199796 -871 -809 -062156 233rsquo44rsquo5-hexachlorobiphenyl 198728 -782 -847 065158 233rsquo44rsquo6-hexachlorobiphenyl 198806 -766 -844 078171 22rsquo33rsquo44rsquo6-heptachlorobiphenyl 199498 -830 -820 -010185 22rsquo3455rsquo6-heptachlorobiphenyl 200941 -846 -769 -077194 22rsquo33rsquo44rsquo55rsquo-octachlorobiphenyl 197067 -916 -906 -010206 22rsquo33rsquo44rsquo55rsquo6-nonachlorobiphenyl 193384 -1026 -1037 011
Average absolute deviation = 040
Table 11b Modeling of the PCBs solubility with Eq (8) based on D(ao1EC) - test set
UnauthenticatedDownload Date | 82319 947 PM
522 EA Castro et al Central European Journal of Chemistry 2(3) 2004 500ndash523
n Molecule D(aNNC) log Sw Eq (9) Residue
- biphenyl 56206 -431 -433 0023 4-monochlorobiphenyl 55669 -520 -523 0038 24rsquo-dichlorobiphenyl 55179 -528 -604 07611 33rsquo-dichlorobiphenyl 55179 -580 -604 02412 34-dichlorobiphenyl 55179 -639 -604 -03515 44rsquo-dichlorobiphenyl 55179 -656 -604 -05218 22rsquo5-trichlorobiphenyl 54920 -602 -647 04531 24rsquo5-trichlorobiphenyl 54920 -625 -647 02237 344rsquo-trichlorobiphenyl 54920 -706 -647 -05944 22rsquo35rsquo-tetrachlorobiphenyl 54370 -647 -738 09152 22rsquo55rsquo-tetrachlorobiphenyl 54370 -700 -738 03866 23rsquo44rsquo-tetrachlorobiphenyl 54370 -668 -738 07075 244rsquo6-tetrachlorobiphenyl 54370 -694 -738 04477 33rsquo44rsquo-tetrachlorobiphenyl 54370 -853 -738 -11580 33rsquo55rsquo-tetrachlorobiphenyl 54370 -854 -738 -11683 22rsquo33rsquo5-pentachlorobiphenyl 54359 -696 -740 04486 22rsquo345-pentachlorobiphenyl 54359 -721 -740 01987 22rsquo345rsquo-pentachlorobiphenyl 54359 -791 -740 -05188 22rsquo346-pentachlorobiphenyl 54359 -743 -740 -003101 22rsquo455rsquo-pentachlorobiphenyl 54359 -733 -740 007104 22rsquo466rsquo-pentachlorobiphenyl 54359 -732 -740 008118 23rsquo44rsquo5-pentachlorobiphenyl 54359 -739 -740 001128 22rsquo33rsquo44rsquo-hexachlorobiphenyl 53860 -901 -823 -078129 22rsquo33rsquo45-hexachlorobiphenyl 53860 -807 -823 016138 22rsquo344rsquo5rsquo-hexachlorobiphenyl 53860 -832 -823 -009151 22rsquo355rsquo6-hexachlorobiphenyl 53860 -742 -823 081183 22rsquo344rsquo5rsquo6-heptachlorobiphenyl 53719 -792 -846 054187 22rsquo34rsquo55rsquo6-heptachlorobiphenyl 53719 -894 -846 -048202 22rsquo33rsquo55rsquo66rsquo-octachlorobiphenyl 53289 -915 -917 002208 22rsquo33rsquo455rsquo66rsquo-nonachlorobiphenyl 52524 -1041 -1044 003209 decachlorobiphenyl 51801 -1162 -1164 002
Average absolute deviation = 039
Table 12a Model of the PCBs solubility with Eq (9) based on D(aNNC) - training set
UnauthenticatedDownload Date | 82319 947 PM
EA Castro et al Central European Journal of Chemistry 2(3) 2004 500ndash523 523
n Molecule D(aNNC) log Sw Eq (9) Residue
1 2-monochlorobiphenyl 55669 -454 -523 0694 22rsquo-dichlorobiphenyl 55179 -527 -604 07710 26-dichlorobiphenyl 55179 -521 -604 08322 234rsquo-trichlorobiphenyl 54920 -626 -647 02124 236-trichlorobiphenyl 54920 -629 -647 01826 23rsquo5-trichlorobiphenyl 54920 -601 -647 04628 244rsquo-trichlorobiphenyl 54920 -621 -647 02629 245-trichlorobiphenyl 54920 -627 -647 02030 246-trichlorobiphenyl 54920 -614 -647 03333 2rsquo34-trichlorobiphenyl 54920 -629 -647 01840 22rsquo33rsquo-tetrachlorobiphenyl 54370 -728 -738 01047 22rsquo44rsquo-tetrachlorobiphenyl 54370 -651 -738 08749 22rsquo45rsquo-tetrachlorobiphenyl 54370 -657 -738 08153 22rsquo56rsquo-tetrachlorobiphenyl 54370 -708 -738 03054 22rsquo66rsquo-tetrachlorobiphenyl 54370 -721 -738 01761 2345-tetrachlorobiphenyl 54370 -716 -738 02270 23rsquo4rsquo5-tetrachlorobiphenyl 54370 -725 -738 01382 22rsquo33rsquo4-pentachlorobiphenyl 54359 -705 -740 035116 23456-pentachlorobiphenyl 54359 -792 -740 -052134 22rsquo33rsquo56-hexachlorobiphenyl 53860 -860 -823 -037136 22rsquo33rsquo66rsquo-hexachlorobiphenyl 53860 -865 -823 -042141 22rsquo3455rsquo-hexachlorobiphenyl 53860 -768 -823 055153 22rsquo44rsquo55rsquo-hexachlorobiphenyl 53860 -856 -823 -033155 22rsquo44rsquo66rsquo-hexachlorobiphenyl 53860 -871 -823 -048156 233rsquo44rsquo5-hexachlorobiphenyl 53860 -782 -823 041158 233rsquo44rsquo6-hexachlorobiphenyl 53860 -766 -823 057171 22rsquo33rsquo44rsquo6-heptachlorobiphenyl 53719 -830 -846 016185 22rsquo3455rsquo6-heptachlorobiphenyl 53719 -846 -846 000194 22rsquo33rsquo44rsquo55rsquo-octachlorobiphenyl 53289 -916 -917 001206 22rsquo33rsquo44rsquo55rsquo6-nonachlorobiphenyl 52524 -1026 -1044 018
Average absolute deviation = 037
Table 12b Model of the PCBs solubility with Eq (9) based on D(aNNC) - test set
UnauthenticatedDownload Date | 82319 947 PM
508 EA Castro et al Central European Journal of Chemistry 2(3) 2004 500ndash523
Training Set (n = 31) Test Set (n = 30) Complete set (n = 61)Descriptor r s F r s F r s F
Probe 1 D(a0EC) 09372 0525 209 09620 0437 347 09429 0479 473Probe 2 D(a0EC) 09371 0525 209 09626 0437 353 09430 0479 474Probe 3 D(a0EC) 09372 0525 209 09627 0436 354 09431 0479 474Probe 1 D(a1EC) 09372 0524 209 09629 0434 356 09432 0478 476Probe 2 D(a1EC) 09372 0525 209 09619 0434 347 09430 0478 474Probe 3 D(a1EC) 09372 0525 209 09631 0434 358 09432 0478 476Probe 1 D(ao0EC) 09372 0524 209 09627 0434 354 09432 0478 475Probe 2 D(ao0EC) 09372 0524 209 09625 0435 353 09431 0479 474Probe 3 D(ao0EC) 09372 0524 209 09626 0435 354 09431 0478 475Probe 1 D(ao1EC) 09533 0454 289 09141 0524 142 09374 0486 428Probe 2 D(ao1EC) 09534 0454 290 09140 0524 142 09375 0485 428Probe 3 D(ao1EC) 09536 0453 291 09136 0524 141 09375 0485 428Probe 1 D(aNNC) 09372 0524 209 09627 0433 355 09433 0478 476Probe 2 D(aNNC) 09371 0525 209 09621 0432 349 09432 0477 475Probe 3 D(aNNC) 09371 0525 209 09619 0435 347 09430 0479 473
Table 2 Statistical characteristics of PCB solubility models based on local and global graphinvariants
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EA Castro et al Central European Journal of Chemistry 2(3) 2004 500ndash523 509
Probe 1 Probe 2 Probe 3
Correlation weights of the ak values
H 1140 1037 1140
C 3583 1517 1191
Cl 0898 0889 0934
Correlation weights of the 0EC values
0001 2986 1505 1235
0003 2837 1948 1384
Correlation weights of the NCl values
H000 1173 1287 1221
H001 1070 1199 1113
H002 1002 1128 1045
H003 1080 1150 1099
H004 0963 1046 0988
H005 1210 1200 1198
H006 1128 1113 1105
H007 1287 1195 1230
H008 1244 1150 1188
H009 1002 0950 0965
H010 0777 0769 0750
Table 3 Correlation weights for the calculation of D(a0EC)
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510 EA Castro et al Central European Journal of Chemistry 2(3) 2004 500ndash523
Probe 1 Probe 2 Probe 3
Correlation weights of the ak values
H 1353 1100 1200
C 1517 1026 0866
Cl 1015 0923 0834
Correlation weights of the 1EC values
0003 1655 1128 1339
0007 1315 1200 1298
0009 1635 0900 1187
Correlation weights of the NCl values
H000 1187 1098 1304
H001 1040 1019 1150
H002 0950 0963 1052
H003 1058 1019 1156
H004 0909 0923 0998
H005 1244 1100 1353
H006 1126 1037 1240
H007 1344 1141 1458
H008 1295 1120 1421
H009 0968 0923 1049
H010 0656 0750 0710
Table 4 Correlation weights for the calculation of D(a1EC)
UnauthenticatedDownload Date | 82319 947 PM
EA Castro et al Central European Journal of Chemistry 2(3) 2004 500ndash523 511
Probe 1 Probe 2 Probe 3
Correlation weights of the aok values
1s1 2022 2048 2457
1s2 0616 0650 0834
2p2 1562 1307 2416
2s2 0649 0720 0569
2p6 0686 0804 0615
3s2 0723 0703 0689
3p5 0620 0745 0554
Correlation weights of the 0EC values
0003 0656 0673 0590
0007 2281 2488 2125
0009 1380 2092 1501
0011 0568 0731 0598
Correlation weights of the N3p5 values
H000 1497 1517 1615
H001 1102 1149 1163
H002 0836 0920 0860
H003 1278 1262 1360
H004 0818 0857 0849
H005 2053 1863 2252
H006 1736 1588 1912
H007 2548 2238 2838
H008 2454 2139 2737
H009 1372 1230 1497
H010 0368 0363 0368
Table 5 Correlation weights for the calculation of D(ao0EC)
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512 EA Castro et al Central European Journal of Chemistry 2(3) 2004 500ndash523
Probe 1 Probe 2 Probe 3
Correlation weights of the aok values
1s1 3038 2194 3452
1s2 1170 1192 0600
2p2 4861 7942 15895
2s2 0781 1073 1171
2p6 0773 0839 0714
3s2 0711 0703 0692
3p5 0813 0579 0885
Correlation weights of the 1EC values
0021 2790 2828 2757
0033 0604 0651 0769
0045 2372 2893 2561
0051 1596 1945 1755
0057 1893 2188 1944
0063 1302 1467 1381
0069 1360 1410 1275
0075 0946 0909 0912
0081 1069 0951 0930
0093 0804 0530 0617
Correlation weights of the N3p5 values
H000 0459 0318 0424
H001 0812 0723 1001
H002 0785 0750 1032
H003 1469 1696 1976
H004 1349 1561 1836
H005 2940 3660 3834
H006 3006 3823 4008
H007 5072 6495 6688
H008 4633 5961 6215
H009 2246 2880 3039
H010 0068 0018 0028
Table 6 Correlation weights for the calculation of D(ao1EC)
UnauthenticatedDownload Date | 82319 947 PM
EA Castro et al Central European Journal of Chemistry 2(3) 2004 500ndash523 513
Probe 1 Probe 2 Probe 3
Correlation weights of the ak values
H 1440 1230 0975
C 1076 0974 1113
Cl 0953 1128 1100
Correlation weights of the NNC values
0110 1353 0926 0929
0320 1188 1025 0988
0321 1067 1051 1200
0330 1663 0760 1051
Correlation weights of the NCl values
H000 1368 0963 0997
H001 1197 0926 0974
H002 1073 0900 0950
H003 1180 0950 0975
H004 0996 0900 0938
H005 1351 1025 1025
H006 1218 0999 1000
H007 1443 1073 1050
H008 1379 1071 1037
H009 0980 0964 0950
H010 0623 0855 0878
Table 7 Correlation weights for the calculation of D(aNNC)
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514 EA Castro et al Central European Journal of Chemistry 2(3) 2004 500ndash523
n() Molecule D(a0EC) log Sw Eq (5) Residue
- biphenyl 119473 -431 -429 -0023 4-monochlorobiphenyl 119128 -520 -519 -0018 24rsquo-dichlorobiphenyl 118818 -528 -599 07111 33rsquo-dichlorobiphenyl 118818 -580 -599 01912 34-dichlorobiphenyl 118818 -639 -599 -04015 44rsquo-dichlorobiphenyl 118818 -656 -599 -05718 22rsquo5-trichlorobiphenyl 118654 -602 -642 04031 24rsquo5-trichlorobiphenyl 118654 -625 -642 01737 344rsquo-trichlorobiphenyl 118654 -706 -642 -06444 22rsquo35rsquo-tetrachlorobiphenyl 118295 -647 -735 08852 22rsquo55rsquo-tetrachlorobiphenyl 118295 -700 -735 03566 23rsquo44rsquo-tetrachlorobiphenyl 118295 -668 -735 06775 244rsquo6-tetrachlorobiphenyl 118295 -694 -735 04177 33rsquo44rsquo-tetrachlorobiphenyl 118295 -853 -735 -11880 33rsquo55rsquo-tetrachlorobiphenyl 118295 -854 -735 -11983 22rsquo33rsquo5-pentachlorobiphenyl 118300 -696 -734 03886 22rsquo345-pentachlorobiphenyl 118300 -721 -734 01387 22rsquo345rsquo-pentachlorobiphenyl 118300 -791 -734 -05788 22rsquo346-pentachlorobiphenyl 118300 -743 -734 -009101 22rsquo455rsquo-pentachlorobiphenyl 118300 -733 -734 001104 22rsquo466rsquo-pentachlorobiphenyl 118300 -732 -734 002118 23rsquo44rsquo5-pentachlorobiphenyl 118300 -739 -734 -005128 22rsquo33rsquo44rsquo-hexachlorobiphenyl 117976 -901 -818 -083129 22rsquo33rsquo45-hexachlorobiphenyl 117976 -807 -818 011138 22rsquo344rsquo5rsquo-hexachlorobiphenyl 117976 -832 -818 -014151 22rsquo355rsquo6-hexachlorobiphenyl 117976 -742 -818 076183 22rsquo344rsquo5rsquo6-heptachlorobiphenyl 117893 -792 -840 048187 22rsquo34rsquo55rsquo6-heptachlorobiphenyl 117893 -894 -840 -054202 22rsquo33rsquo55rsquo66rsquo-octachlorobiphenyl 117608 -915 -914 -001208 22rsquo33rsquo455rsquo66rsquo-nonachlorobiphenyl 117124 -1041 -1040 -001209 decachlorobiphenyl 116657 -1162 -1161 -001
Average absolute deviation = 038() IUPAC no
Table 8a Modeling of the PCBs solubility with Eq (5) based on D(a0EC) - training set
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EA Castro et al Central European Journal of Chemistry 2(3) 2004 500ndash523 515
n Molecule D(a0EC) log Sw Eq (5) Residue
1 2-monochlorobiphenyl 119128 -454 -519 0654 22rsquo-dichlorobiphenyl 118818 -527 -599 07210 26-dichlorobiphenyl 118818 -521 -599 07822 234rsquo-trichlorobiphenyl 118654 -626 -642 01624 236-trichlorobiphenyl 118654 -629 -642 01326 23rsquo5-trichlorobiphenyl 118654 -601 -642 04128 244rsquo-trichlorobiphenyl 118654 -621 -642 02129 245-trichlorobiphenyl 118654 -627 -642 01530 246-trichlorobiphenyl 118654 -614 -642 02833 2rsquo34-trichlorobiphenyl 118654 -629 -642 01340 22rsquo33rsquo-tetrachlorobiphenyl 118295 -728 -735 00747 22rsquo44rsquo-tetrachlorobiphenyl 118295 -651 -735 08449 22rsquo45rsquo-tetrachlorobiphenyl 118295 -657 -735 07853 22rsquo56rsquo-tetrachlorobiphenyl 118295 -708 -735 02754 22rsquo66rsquo-tetrachlorobiphenyl 118295 -721 -735 01461 2345-tetrachlorobiphenyl 118295 -716 -735 01970 23rsquo4rsquo5-tetrachlorobiphenyl 118295 -725 -735 01082 22rsquo33rsquo4-pentachlorobipheny 118300 -705 -734 029116 23456-pentachlorobiphenyl 118300 -792 -734 -058134 22rsquo33rsquo56-hexachlorobiphenyl 117976 -860 -818 -042136 22rsquo33rsquo66rsquo-hexachlorobiphenyl 117976 -865 -818 -047141 22rsquo3455rsquo-hexachlorobiphenyl 117976 -768 -818 050153 22rsquo44rsquo55rsquo-hexachlorobiphenyl 117976 -856 -818 -038155 22rsquo44rsquo66rsquo-hexachlorobiphenyl 117976 -871 -818 -053156 233rsquo44rsquo5-hexachlorobiphenyl 117976 -782 -818 036158 233rsquo44rsquo6-hexachlorobiphenyl 117976 -766 -818 052171 22rsquo33rsquo44rsquo6-heptachlorobiphenyl 117893 -830 -840 010185 22rsquo3455rsquo6-heptachlorobiphenyl 117893 -846 -840 -006194 22rsquo33rsquo44rsquo55rsquo-octachlorobiphenyl 117608 -916 -914 -002206 22rsquo33rsquo44rsquo55rsquo6-nonachlorobiphenyl 117124 -1026 -1040 014
Average absolute deviation = 035
Table 8b Modeling of the PCBs solubility with Eq (5) based on D(a0EC) - test set
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516 EA Castro et al Central European Journal of Chemistry 2(3) 2004 500ndash523
n Molecule D(a1EC) log Sw Eq (6) Residue
- biphenyl 65891 -431 -428 -0033 4-monochlorobiphenyl 65406 -520 -519 -0018 24rsquo-dichlorobiphenyl 64978 -528 -599 07111 33rsquo-dichlorobiphenyl 64978 -580 -599 01912 34-dichlorobiphenyl 64978 -639 -599 -04015 44rsquo-dichlorobiphenyl 64978 -656 -599 -04318 22rsquo5-trichlorobiphenyl 64748 -602 -642 04031 24rsquo5-trichlorobiphenyl 64748 -625 -642 01737 344rsquo-trichlorobiphenyl 64748 -706 -642 -06444 22rsquo35rsquo-tetrachlorobiphenyl 64261 -647 -733 08652 22rsquo55rsquo-tetrachlorobiphenyl 64261 -700 -733 03366 23rsquo44rsquo-tetrachlorobiphenyl 64261 -668 -733 06575 244rsquo6-tetrachlorobiphenyl 64261 -694 -733 03977 33rsquo44rsquo-tetrachlorobiphenyl 64261 -853 -733 -12080 33rsquo55rsquo-tetrachlorobiphenyl 64261 -854 -733 -12183 22rsquo33rsquo5-pentachlorobiphenyl 64258 -696 -734 03886 22rsquo345-pentachlorobiphenyl 64258 -721 -734 01387 22rsquo345rsquo-pentachlorobiphenyl 64258 -791 -734 -05788 22rsquo346-pentachlorobiphenyl 64258 -743 -734 -009101 22rsquo455rsquo-pentachlorobiphenyl 64258 -733 -734 001104 22rsquo466rsquo-pentachlorobiphenyl 64258 -732 -734 002118 23rsquo44rsquo5-pentachlorobiphenyl 64258 -739 -734 -005128 22rsquo33rsquo44rsquo-hexachlorobiphenyl 63802 -901 -819 -082129 22rsquo33rsquo45-hexachlorobiphenyl 63802 -807 -819 012138 22rsquo344rsquo5rsquo-hexachlorobiphenyl 63802 -832 -819 -013151 22rsquo355rsquo6-hexachlorobiphenyl 63802 -742 -819 077183 22rsquo344rsquo5rsquo6-heptachlorobiphenyl 63682 -792 -842 050187 22rsquo34rsquo55rsquo6-heptachlorobiphenyl 63682 -894 -842 -052202 22rsquo33rsquo55rsquo66rsquo-octachlorobiphenyl 63295 -915 -914 -001208 22rsquo33rsquo455rsquo66rsquo-nonachlorobiphenyl 62630 -1041 -1038 -003209 decachlorobiphenyl 61980 -1162 -1160 -002
Average absolute deviation = 038
Table 9a Modeling of the PCBs solubility with Eq (6) based on D(a1EC) - training set
UnauthenticatedDownload Date | 82319 947 PM
EA Castro et al Central European Journal of Chemistry 2(3) 2004 500ndash523 517
n Molecule D(a1EC) log Sw Eq (6) Residue
1 2-monochlorobiphenyl 65406 -454 -519 0654 22rsquo-dichlorobiphenyl 64978 -527 -599 07210 26-dichlorobiphenyl 64978 -521 -599 07822 234rsquo-trichlorobiphenyl 64748 -626 -642 01624 236-trichlorobiphenyl 64748 -629 -642 01326 23rsquo5-trichlorobiphenyl 64748 -601 -642 04128 244rsquo-trichlorobiphenyl 64748 -621 -642 02129 245-trichlorobiphenyl 64748 -627 -642 01530 246-trichlorobiphenyl 64748 -614 -642 02833 2rsquo34-trichlorobiphenyl 64748 -629 -642 01340 22rsquo33rsquo-tetrachlorobiphenyl 64261 -728 -733 00547 22rsquo44rsquo-tetrachlorobiphenyl 64261 -651 -733 08249 22rsquo45rsquo-tetrachlorobiphenyl 64261 -657 -733 07653 22rsquo56rsquo-tetrachlorobiphenyl 64261 -708 -733 02554 22rsquo66rsquo-tetrachlorobiphenyl 64261 -721 -733 01261 2345-tetrachlorobiphenyl 64261 -716 -733 01770 23rsquo4rsquo5-tetrachlorobiphenyl 64261 -725 -734 00982 22rsquo33rsquo4-pentachlorobiphenyl 64258 -705 -734 029116 23456-pentachlorobiphenyl 64258 -792 -734 -058134 22rsquo33rsquo56-hexachlorobiphenyl 63802 -860 -819 -041136 22rsquo33rsquo66rsquo-hexachlorobiphenyl 63802 -865 -819 -046141 22rsquo3455rsquo-hexachlorobiphenyl 63802 -768 -819 051153 22rsquo44rsquo55rsquo-hexachlorobiphenyl 63802 -856 -819 -037155 22rsquo44rsquo66rsquo-hexachlorobiphenyl 63802 -871 -819 -052156 233rsquo44rsquo5-hexachlorobiphenyl 63802 -782 -819 037158 233rsquo44rsquo6-hexachlorobiphenyl 63802 -766 -819 053171 22rsquo33rsquo44rsquo6-heptachlorobiphenyl 63682 -830 -842 012185 22rsquo3455rsquo6-heptachlorobiphenyl 63682 -846 -842 -004194 22rsquo33rsquo44rsquo55rsquo-octachlorobiphenyl 63295 -916 -914 -002206 22rsquo33rsquo44rsquo55rsquo6-nonachlorobiphenyl 62630 -1026 -1038 012
Average absolute deviation = 033
Table 9b Modeling of the PCBs solubility with Eq (6) based on D(a1EC) - test set
UnauthenticatedDownload Date | 82319 947 PM
518 EA Castro et al Central European Journal of Chemistry 2(3) 2004 500ndash523
n Molecule D(ao0EC) log Sw Eq (7) Residue
- biphenyl 138911 -431 -431 0003 4-monochlorobiphenyl 137273 -520 -519 -0018 24rsquo-dichlorobiphenyl 135764 -528 -600 07211 33rsquo-dichlorobiphenyl 135764 -580 -600 02012 34-dichlorobiphenyl 135764 -639 -600 -03915 44rsquo-dichlorobiphenyl 135764 -656 -600 -05618 22rsquo5-trichlorobiphenyl 134963 -602 -643 04131 24rsquo5-trichlorobiphenyl 134963 -625 -643 01837 344rsquo-trichlorobiphenyl 134963 -706 -643 -06344 22rsquo35rsquo-tetrachlorobiphenyl 133260 -647 -735 08852 22rsquo55rsquo-tetrachlorobiphenyl 133260 -700 -735 03566 23rsquo44rsquo-tetrachlorobiphenyl 133260 -668 -735 06775 244rsquo6-tetrachlorobiphenyl 133260 -694 -735 04177 33rsquo44rsquo-tetrachlorobiphenyl 133260 -853 -735 -11880 33rsquo55rsquo-tetrachlorobiphenyl 133260 -854 -735 -11983 22rsquo33rsquo5-pentachlorobiphenyl 133252 -696 -735 03986 22rsquo345-pentachlorobiphenyl 133252 -721 -735 01487 22rsquo345rsquo-pentachlorobiphenyl 133252 -791 -735 -05688 22rsquo346-pentachlorobiphenyl 133252 -743 -735 -008101 22rsquo455rsquo-pentachlorobiphenyl 133252 -733 -735 002104 22rsquo466rsquo-pentachlorobiphenyl 133252 -732 -735 003118 23rsquo44rsquo5-pentachlorobiphenyl 133252 -739 -735 -004128 22rsquo33rsquo44rsquo-hexachlorobiphenyl 131692 -901 -819 -082129 22rsquo33rsquo45-hexachlorobiphenyl 131692 -807 -819 012138 22rsquo344rsquo5rsquo-hexachlorobiphenyl 131692 -832 -819 -013151 22rsquo355rsquo6-hexachlorobiphenyl 131692 -742 -819 077183 22rsquo344rsquo5rsquo6-heptachlorobiphenyl 131261 -792 -843 051187 22rsquo34rsquo55rsquo6-heptachlorobiphenyl 131261 -894 -843 -051202 22rsquo33rsquo55rsquo66rsquo-octachlorobiphenyl 129924 -915 -915 000208 22rsquo33rsquo455rsquo66rsquo-nonachlorobiphenyl 127599 -1041 -1040 -001209 decachlorobiphenyl 125352 -1162 -1161 -001
Average absolute deviation = 038
Table 10a Modeling of the PCBs solubility with Eq (7) based on D(ao0EC) - training set
UnauthenticatedDownload Date | 82319 947 PM
EA Castro et al Central European Journal of Chemistry 2(3) 2004 500ndash523 519
n Molecule D(ao0EC) log Sw Eq (7) Residue
1 2-monochlorobiphenyl 137273 -454 -519 0654 22rsquo-dichlorobiphenyl 135764 -527 -600 07310 26-dichlorobiphenyl 135764 -521 -600 07922 234rsquo-trichlorobiphenyl 134963 -626 -643 01724 236-trichlorobiphenyl 134963 -629 -643 01426 23rsquo5-trichlorobiphenyl 134963 -601 -643 04228 244rsquo-trichlorobiphenyl 134963 -621 -643 02229 245-trichlorobiphenyl 134963 -627 -643 01630 246-trichlorobiphenyl 134963 -614 -643 02933 2rsquo34-trichlorobiphenyl 134963 -629 -643 01440 22rsquo33rsquo-tetrachlorobiphenyl 133260 -728 -735 00747 22rsquo44rsquo-tetrachlorobiphenyl 133260 -651 -735 08449 22rsquo45rsquo-tetrachlorobiphenyl 133260 -657 -735 07853 22rsquo56rsquo-tetrachlorobiphenyl 133260 -708 -735 02754 22rsquo66rsquo-tetrachlorobiphenyl 133260 -721 -735 01461 2345-tetrachlorobiphenyl 133260 -716 -735 01970 23rsquo4rsquo5-tetrachlorobiphenyl 133260 -725 -735 01082 22rsquo33rsquo4-pentachlorobiphenyl 133252 -705 -735 030116 23456-pentachlorobiphenyl 133252 -792 -735 -057134 22rsquo33rsquo56-hexachlorobiphenyl 131692 -860 -819 -041136 22rsquo33rsquo66rsquo-hexachlorobiphenyl 131692 -865 -819 -046141 22rsquo3455rsquo-hexachlorobiphenyl 131692 -768 -819 051153 22rsquo44rsquo55rsquo-hexachlorobiphenyl 131692 -856 -819 -037155 22rsquo44rsquo66rsquo-hexachlorobiphenyl 131692 -871 -819 -052156 233rsquo44rsquo5-hexachlorobiphenyl 131692 -782 -819 037158 233rsquo44rsquo6-hexachlorobiphenyl 131692 -766 -819 053171 22rsquo33rsquo44rsquo6-heptachlorobiphenyl 131261 -830 -843 013185 22rsquo3455rsquo6-heptachlorobiphenyl 131261 -846 -843 -003194 22rsquo33rsquo44rsquo55rsquo-octachlorobiphenyl 129924 -916 -915 -001206 22rsquo33rsquo44rsquo55rsquo6-nonachlorobiphenyl 127599 -1026 -1040 014
Average absolute deviation = 035
Table 10b Modeling of the PCBs solubility with Eq (7) based on D(ao0EC) - test set
UnauthenticatedDownload Date | 82319 947 PM
520 EA Castro et al Central European Journal of Chemistry 2(3) 2004 500ndash523
n Molecule D(ao1EC) log Sw Eq(8) Residue
- biphenyl 210491 -431 -430 -0013 4-monochlorobiphenyl 207973 -520 -519 -0018 24rsquo-dichlorobiphenyl 206194 -528 -582 05411 33rsquo-dichlorobiphenyl 206185 -580 -583 00312 34-dichlorobiphenyl 205306 -639 -614 -02515 44rsquo-dichlorobiphenyl 205075 -656 -622 -03418 22rsquo5-trichlorobiphenyl 205681 -602 -601 -00131 24rsquo5-trichlorobiphenyl 204562 -625 -640 01537 344rsquo-trichlorobiphenyl 203119 -706 -691 -01544 22rsquo35rsquo-tetrachlorobiphenyl 202897 -647 -699 05252 22rsquo55rsquo-tetrachlorobiphenyl 203245 -700 -687 -01366 23rsquo44rsquo-tetrachlorobiphenyl 201085 -668 -764 09675 244rsquo6-tetrachlorobiphenyl 201889 -694 -735 04177 33rsquo44rsquo-tetrachlorobiphenyl 200359 -853 -789 -06480 33rsquo55rsquo-tetrachlorobiphenyl 201793 -854 -738 -1168 22rsquo33rsquo5-pentachlorobiphenyl 201662 -696 -743 04786 22rsquo345-pentachlorobiphenyl 202421 -721 -716 -00587 22rsquo345rsquo-pentachlorobiphenyl 202019 -791 -730 -06188 22rsquo346-pentachlorobiphenyl 202499 -743 -713 -030101 22rsquo455rsquo-pentachlorobiphenyl 201479 -733 -750 017104 22rsquo466rsquo-pentachlorobiphenyl 202925 -732 -698 -034118 23rsquo44rsquo5-pentachlorobiphenyl 200036 -739 -801 062128 22rsquo33rsquo44rsquo-hexachlorobiphenyl 199268 -901 -828 -073129 22rsquo33rsquo45-hexachlorobiphenyl 199823 -807 -808 001138 22rsquo344rsquo5rsquo-hexachlorobiphenyl 198728 -832 -847 015151 22rsquo355rsquo6-hexachlorobiphenyl 200054 -742 -800 058183 22rsquo344rsquo5rsquo6-heptachlorobiphenyl 198958 -792 -839 047187 22rsquo34rsquo55rsquo6-heptachlorobiphenyl 198763 -894 -846 -048202 22rsquo33rsquo55rsquo66rsquo-octachlorobiphenyl 196833 -915 -914 -001208 22rsquo33rsquo455rsquo66rsquo-nonachlorobiphenyl 193267 -1041 -1041 000209 decachlorobiphenyl 189910 -1162 -1160 -002
Average absolute deviation = 033
Table 11a Modeling of the PCBs solubility with Eq (8) based on D(ao1EC) - training set
UnauthenticatedDownload Date | 82319 947 PM
EA Castro et al Central European Journal of Chemistry 2(3) 2004 500ndash523 521
n Molecule D(ao1EC) log Sw Eq(8) Residue
1 2-monochlorobiphenyl 209092 -454 -480 0264 22rsquo-dichlorobiphenyl 207313 -527 -543 01610 26-dichlorobiphenyl 207391 -521 -540 01922 234rsquo-trichlorobiphenyl 204214 -626 -653 02724 236-trichlorobiphenyl 205411 -629 -610 -01926 23rsquo5-trichlorobiphenyl 205117 -601 -621 02028 244rsquo-trichlorobiphenyl 203845 -621 -666 04529 245-trichlorobiphenyl 204076 -627 -657 03030 246-trichlorobiphenyl 204880 -614 -629 01533 2rsquo34-trichlorobiphenyl 204238 -629 -652 02340 22rsquo33rsquo-tetrachlorobiphenyl 202549 -728 -712 -01647 22rsquo44rsquo-tetrachlorobiphenyl 200359 -651 -789 13849 22rsquo45rsquo-tetrachlorobiphenyl 202528 -657 -712 05553 22rsquo56rsquo-tetrachlorobiphenyl 203887 -708 -664 -04454 22rsquo66rsquo-tetrachlorobiphenyl 204529 -721 -641 -08061 2345-tetrachlorobiphenyl 202582 -716 -710 -00670 23rsquo4rsquo5-tetrachlorobiphenyl 201802 -725 -738 01382 22rsquo33rsquo4-pentachlorobiphenyl 201671 -705 -743 038116 23456-pentachlorobiphenyl 202877 -792 -700 -092134 22rsquo33rsquo56-hexachlorobiphenyl 199706 -860 -812 -048136 22rsquo33rsquo66rsquo-hexachlorobiphenyl 200858 -865 -772 -093141 22rsquo3455rsquo-hexachlorobiphenyl 200171 -768 -796 028153 22rsquo44rsquo55rsquo-hexachlorobiphenyl 198188 -856 -866 010155 22rsquo44rsquo66rsquo-hexachlorobiphenyl 199796 -871 -809 -062156 233rsquo44rsquo5-hexachlorobiphenyl 198728 -782 -847 065158 233rsquo44rsquo6-hexachlorobiphenyl 198806 -766 -844 078171 22rsquo33rsquo44rsquo6-heptachlorobiphenyl 199498 -830 -820 -010185 22rsquo3455rsquo6-heptachlorobiphenyl 200941 -846 -769 -077194 22rsquo33rsquo44rsquo55rsquo-octachlorobiphenyl 197067 -916 -906 -010206 22rsquo33rsquo44rsquo55rsquo6-nonachlorobiphenyl 193384 -1026 -1037 011
Average absolute deviation = 040
Table 11b Modeling of the PCBs solubility with Eq (8) based on D(ao1EC) - test set
UnauthenticatedDownload Date | 82319 947 PM
522 EA Castro et al Central European Journal of Chemistry 2(3) 2004 500ndash523
n Molecule D(aNNC) log Sw Eq (9) Residue
- biphenyl 56206 -431 -433 0023 4-monochlorobiphenyl 55669 -520 -523 0038 24rsquo-dichlorobiphenyl 55179 -528 -604 07611 33rsquo-dichlorobiphenyl 55179 -580 -604 02412 34-dichlorobiphenyl 55179 -639 -604 -03515 44rsquo-dichlorobiphenyl 55179 -656 -604 -05218 22rsquo5-trichlorobiphenyl 54920 -602 -647 04531 24rsquo5-trichlorobiphenyl 54920 -625 -647 02237 344rsquo-trichlorobiphenyl 54920 -706 -647 -05944 22rsquo35rsquo-tetrachlorobiphenyl 54370 -647 -738 09152 22rsquo55rsquo-tetrachlorobiphenyl 54370 -700 -738 03866 23rsquo44rsquo-tetrachlorobiphenyl 54370 -668 -738 07075 244rsquo6-tetrachlorobiphenyl 54370 -694 -738 04477 33rsquo44rsquo-tetrachlorobiphenyl 54370 -853 -738 -11580 33rsquo55rsquo-tetrachlorobiphenyl 54370 -854 -738 -11683 22rsquo33rsquo5-pentachlorobiphenyl 54359 -696 -740 04486 22rsquo345-pentachlorobiphenyl 54359 -721 -740 01987 22rsquo345rsquo-pentachlorobiphenyl 54359 -791 -740 -05188 22rsquo346-pentachlorobiphenyl 54359 -743 -740 -003101 22rsquo455rsquo-pentachlorobiphenyl 54359 -733 -740 007104 22rsquo466rsquo-pentachlorobiphenyl 54359 -732 -740 008118 23rsquo44rsquo5-pentachlorobiphenyl 54359 -739 -740 001128 22rsquo33rsquo44rsquo-hexachlorobiphenyl 53860 -901 -823 -078129 22rsquo33rsquo45-hexachlorobiphenyl 53860 -807 -823 016138 22rsquo344rsquo5rsquo-hexachlorobiphenyl 53860 -832 -823 -009151 22rsquo355rsquo6-hexachlorobiphenyl 53860 -742 -823 081183 22rsquo344rsquo5rsquo6-heptachlorobiphenyl 53719 -792 -846 054187 22rsquo34rsquo55rsquo6-heptachlorobiphenyl 53719 -894 -846 -048202 22rsquo33rsquo55rsquo66rsquo-octachlorobiphenyl 53289 -915 -917 002208 22rsquo33rsquo455rsquo66rsquo-nonachlorobiphenyl 52524 -1041 -1044 003209 decachlorobiphenyl 51801 -1162 -1164 002
Average absolute deviation = 039
Table 12a Model of the PCBs solubility with Eq (9) based on D(aNNC) - training set
UnauthenticatedDownload Date | 82319 947 PM
EA Castro et al Central European Journal of Chemistry 2(3) 2004 500ndash523 523
n Molecule D(aNNC) log Sw Eq (9) Residue
1 2-monochlorobiphenyl 55669 -454 -523 0694 22rsquo-dichlorobiphenyl 55179 -527 -604 07710 26-dichlorobiphenyl 55179 -521 -604 08322 234rsquo-trichlorobiphenyl 54920 -626 -647 02124 236-trichlorobiphenyl 54920 -629 -647 01826 23rsquo5-trichlorobiphenyl 54920 -601 -647 04628 244rsquo-trichlorobiphenyl 54920 -621 -647 02629 245-trichlorobiphenyl 54920 -627 -647 02030 246-trichlorobiphenyl 54920 -614 -647 03333 2rsquo34-trichlorobiphenyl 54920 -629 -647 01840 22rsquo33rsquo-tetrachlorobiphenyl 54370 -728 -738 01047 22rsquo44rsquo-tetrachlorobiphenyl 54370 -651 -738 08749 22rsquo45rsquo-tetrachlorobiphenyl 54370 -657 -738 08153 22rsquo56rsquo-tetrachlorobiphenyl 54370 -708 -738 03054 22rsquo66rsquo-tetrachlorobiphenyl 54370 -721 -738 01761 2345-tetrachlorobiphenyl 54370 -716 -738 02270 23rsquo4rsquo5-tetrachlorobiphenyl 54370 -725 -738 01382 22rsquo33rsquo4-pentachlorobiphenyl 54359 -705 -740 035116 23456-pentachlorobiphenyl 54359 -792 -740 -052134 22rsquo33rsquo56-hexachlorobiphenyl 53860 -860 -823 -037136 22rsquo33rsquo66rsquo-hexachlorobiphenyl 53860 -865 -823 -042141 22rsquo3455rsquo-hexachlorobiphenyl 53860 -768 -823 055153 22rsquo44rsquo55rsquo-hexachlorobiphenyl 53860 -856 -823 -033155 22rsquo44rsquo66rsquo-hexachlorobiphenyl 53860 -871 -823 -048156 233rsquo44rsquo5-hexachlorobiphenyl 53860 -782 -823 041158 233rsquo44rsquo6-hexachlorobiphenyl 53860 -766 -823 057171 22rsquo33rsquo44rsquo6-heptachlorobiphenyl 53719 -830 -846 016185 22rsquo3455rsquo6-heptachlorobiphenyl 53719 -846 -846 000194 22rsquo33rsquo44rsquo55rsquo-octachlorobiphenyl 53289 -916 -917 001206 22rsquo33rsquo44rsquo55rsquo6-nonachlorobiphenyl 52524 -1026 -1044 018
Average absolute deviation = 037
Table 12b Model of the PCBs solubility with Eq (9) based on D(aNNC) - test set
UnauthenticatedDownload Date | 82319 947 PM
EA Castro et al Central European Journal of Chemistry 2(3) 2004 500ndash523 509
Probe 1 Probe 2 Probe 3
Correlation weights of the ak values
H 1140 1037 1140
C 3583 1517 1191
Cl 0898 0889 0934
Correlation weights of the 0EC values
0001 2986 1505 1235
0003 2837 1948 1384
Correlation weights of the NCl values
H000 1173 1287 1221
H001 1070 1199 1113
H002 1002 1128 1045
H003 1080 1150 1099
H004 0963 1046 0988
H005 1210 1200 1198
H006 1128 1113 1105
H007 1287 1195 1230
H008 1244 1150 1188
H009 1002 0950 0965
H010 0777 0769 0750
Table 3 Correlation weights for the calculation of D(a0EC)
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510 EA Castro et al Central European Journal of Chemistry 2(3) 2004 500ndash523
Probe 1 Probe 2 Probe 3
Correlation weights of the ak values
H 1353 1100 1200
C 1517 1026 0866
Cl 1015 0923 0834
Correlation weights of the 1EC values
0003 1655 1128 1339
0007 1315 1200 1298
0009 1635 0900 1187
Correlation weights of the NCl values
H000 1187 1098 1304
H001 1040 1019 1150
H002 0950 0963 1052
H003 1058 1019 1156
H004 0909 0923 0998
H005 1244 1100 1353
H006 1126 1037 1240
H007 1344 1141 1458
H008 1295 1120 1421
H009 0968 0923 1049
H010 0656 0750 0710
Table 4 Correlation weights for the calculation of D(a1EC)
UnauthenticatedDownload Date | 82319 947 PM
EA Castro et al Central European Journal of Chemistry 2(3) 2004 500ndash523 511
Probe 1 Probe 2 Probe 3
Correlation weights of the aok values
1s1 2022 2048 2457
1s2 0616 0650 0834
2p2 1562 1307 2416
2s2 0649 0720 0569
2p6 0686 0804 0615
3s2 0723 0703 0689
3p5 0620 0745 0554
Correlation weights of the 0EC values
0003 0656 0673 0590
0007 2281 2488 2125
0009 1380 2092 1501
0011 0568 0731 0598
Correlation weights of the N3p5 values
H000 1497 1517 1615
H001 1102 1149 1163
H002 0836 0920 0860
H003 1278 1262 1360
H004 0818 0857 0849
H005 2053 1863 2252
H006 1736 1588 1912
H007 2548 2238 2838
H008 2454 2139 2737
H009 1372 1230 1497
H010 0368 0363 0368
Table 5 Correlation weights for the calculation of D(ao0EC)
UnauthenticatedDownload Date | 82319 947 PM
512 EA Castro et al Central European Journal of Chemistry 2(3) 2004 500ndash523
Probe 1 Probe 2 Probe 3
Correlation weights of the aok values
1s1 3038 2194 3452
1s2 1170 1192 0600
2p2 4861 7942 15895
2s2 0781 1073 1171
2p6 0773 0839 0714
3s2 0711 0703 0692
3p5 0813 0579 0885
Correlation weights of the 1EC values
0021 2790 2828 2757
0033 0604 0651 0769
0045 2372 2893 2561
0051 1596 1945 1755
0057 1893 2188 1944
0063 1302 1467 1381
0069 1360 1410 1275
0075 0946 0909 0912
0081 1069 0951 0930
0093 0804 0530 0617
Correlation weights of the N3p5 values
H000 0459 0318 0424
H001 0812 0723 1001
H002 0785 0750 1032
H003 1469 1696 1976
H004 1349 1561 1836
H005 2940 3660 3834
H006 3006 3823 4008
H007 5072 6495 6688
H008 4633 5961 6215
H009 2246 2880 3039
H010 0068 0018 0028
Table 6 Correlation weights for the calculation of D(ao1EC)
UnauthenticatedDownload Date | 82319 947 PM
EA Castro et al Central European Journal of Chemistry 2(3) 2004 500ndash523 513
Probe 1 Probe 2 Probe 3
Correlation weights of the ak values
H 1440 1230 0975
C 1076 0974 1113
Cl 0953 1128 1100
Correlation weights of the NNC values
0110 1353 0926 0929
0320 1188 1025 0988
0321 1067 1051 1200
0330 1663 0760 1051
Correlation weights of the NCl values
H000 1368 0963 0997
H001 1197 0926 0974
H002 1073 0900 0950
H003 1180 0950 0975
H004 0996 0900 0938
H005 1351 1025 1025
H006 1218 0999 1000
H007 1443 1073 1050
H008 1379 1071 1037
H009 0980 0964 0950
H010 0623 0855 0878
Table 7 Correlation weights for the calculation of D(aNNC)
UnauthenticatedDownload Date | 82319 947 PM
514 EA Castro et al Central European Journal of Chemistry 2(3) 2004 500ndash523
n() Molecule D(a0EC) log Sw Eq (5) Residue
- biphenyl 119473 -431 -429 -0023 4-monochlorobiphenyl 119128 -520 -519 -0018 24rsquo-dichlorobiphenyl 118818 -528 -599 07111 33rsquo-dichlorobiphenyl 118818 -580 -599 01912 34-dichlorobiphenyl 118818 -639 -599 -04015 44rsquo-dichlorobiphenyl 118818 -656 -599 -05718 22rsquo5-trichlorobiphenyl 118654 -602 -642 04031 24rsquo5-trichlorobiphenyl 118654 -625 -642 01737 344rsquo-trichlorobiphenyl 118654 -706 -642 -06444 22rsquo35rsquo-tetrachlorobiphenyl 118295 -647 -735 08852 22rsquo55rsquo-tetrachlorobiphenyl 118295 -700 -735 03566 23rsquo44rsquo-tetrachlorobiphenyl 118295 -668 -735 06775 244rsquo6-tetrachlorobiphenyl 118295 -694 -735 04177 33rsquo44rsquo-tetrachlorobiphenyl 118295 -853 -735 -11880 33rsquo55rsquo-tetrachlorobiphenyl 118295 -854 -735 -11983 22rsquo33rsquo5-pentachlorobiphenyl 118300 -696 -734 03886 22rsquo345-pentachlorobiphenyl 118300 -721 -734 01387 22rsquo345rsquo-pentachlorobiphenyl 118300 -791 -734 -05788 22rsquo346-pentachlorobiphenyl 118300 -743 -734 -009101 22rsquo455rsquo-pentachlorobiphenyl 118300 -733 -734 001104 22rsquo466rsquo-pentachlorobiphenyl 118300 -732 -734 002118 23rsquo44rsquo5-pentachlorobiphenyl 118300 -739 -734 -005128 22rsquo33rsquo44rsquo-hexachlorobiphenyl 117976 -901 -818 -083129 22rsquo33rsquo45-hexachlorobiphenyl 117976 -807 -818 011138 22rsquo344rsquo5rsquo-hexachlorobiphenyl 117976 -832 -818 -014151 22rsquo355rsquo6-hexachlorobiphenyl 117976 -742 -818 076183 22rsquo344rsquo5rsquo6-heptachlorobiphenyl 117893 -792 -840 048187 22rsquo34rsquo55rsquo6-heptachlorobiphenyl 117893 -894 -840 -054202 22rsquo33rsquo55rsquo66rsquo-octachlorobiphenyl 117608 -915 -914 -001208 22rsquo33rsquo455rsquo66rsquo-nonachlorobiphenyl 117124 -1041 -1040 -001209 decachlorobiphenyl 116657 -1162 -1161 -001
Average absolute deviation = 038() IUPAC no
Table 8a Modeling of the PCBs solubility with Eq (5) based on D(a0EC) - training set
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EA Castro et al Central European Journal of Chemistry 2(3) 2004 500ndash523 515
n Molecule D(a0EC) log Sw Eq (5) Residue
1 2-monochlorobiphenyl 119128 -454 -519 0654 22rsquo-dichlorobiphenyl 118818 -527 -599 07210 26-dichlorobiphenyl 118818 -521 -599 07822 234rsquo-trichlorobiphenyl 118654 -626 -642 01624 236-trichlorobiphenyl 118654 -629 -642 01326 23rsquo5-trichlorobiphenyl 118654 -601 -642 04128 244rsquo-trichlorobiphenyl 118654 -621 -642 02129 245-trichlorobiphenyl 118654 -627 -642 01530 246-trichlorobiphenyl 118654 -614 -642 02833 2rsquo34-trichlorobiphenyl 118654 -629 -642 01340 22rsquo33rsquo-tetrachlorobiphenyl 118295 -728 -735 00747 22rsquo44rsquo-tetrachlorobiphenyl 118295 -651 -735 08449 22rsquo45rsquo-tetrachlorobiphenyl 118295 -657 -735 07853 22rsquo56rsquo-tetrachlorobiphenyl 118295 -708 -735 02754 22rsquo66rsquo-tetrachlorobiphenyl 118295 -721 -735 01461 2345-tetrachlorobiphenyl 118295 -716 -735 01970 23rsquo4rsquo5-tetrachlorobiphenyl 118295 -725 -735 01082 22rsquo33rsquo4-pentachlorobipheny 118300 -705 -734 029116 23456-pentachlorobiphenyl 118300 -792 -734 -058134 22rsquo33rsquo56-hexachlorobiphenyl 117976 -860 -818 -042136 22rsquo33rsquo66rsquo-hexachlorobiphenyl 117976 -865 -818 -047141 22rsquo3455rsquo-hexachlorobiphenyl 117976 -768 -818 050153 22rsquo44rsquo55rsquo-hexachlorobiphenyl 117976 -856 -818 -038155 22rsquo44rsquo66rsquo-hexachlorobiphenyl 117976 -871 -818 -053156 233rsquo44rsquo5-hexachlorobiphenyl 117976 -782 -818 036158 233rsquo44rsquo6-hexachlorobiphenyl 117976 -766 -818 052171 22rsquo33rsquo44rsquo6-heptachlorobiphenyl 117893 -830 -840 010185 22rsquo3455rsquo6-heptachlorobiphenyl 117893 -846 -840 -006194 22rsquo33rsquo44rsquo55rsquo-octachlorobiphenyl 117608 -916 -914 -002206 22rsquo33rsquo44rsquo55rsquo6-nonachlorobiphenyl 117124 -1026 -1040 014
Average absolute deviation = 035
Table 8b Modeling of the PCBs solubility with Eq (5) based on D(a0EC) - test set
UnauthenticatedDownload Date | 82319 947 PM
516 EA Castro et al Central European Journal of Chemistry 2(3) 2004 500ndash523
n Molecule D(a1EC) log Sw Eq (6) Residue
- biphenyl 65891 -431 -428 -0033 4-monochlorobiphenyl 65406 -520 -519 -0018 24rsquo-dichlorobiphenyl 64978 -528 -599 07111 33rsquo-dichlorobiphenyl 64978 -580 -599 01912 34-dichlorobiphenyl 64978 -639 -599 -04015 44rsquo-dichlorobiphenyl 64978 -656 -599 -04318 22rsquo5-trichlorobiphenyl 64748 -602 -642 04031 24rsquo5-trichlorobiphenyl 64748 -625 -642 01737 344rsquo-trichlorobiphenyl 64748 -706 -642 -06444 22rsquo35rsquo-tetrachlorobiphenyl 64261 -647 -733 08652 22rsquo55rsquo-tetrachlorobiphenyl 64261 -700 -733 03366 23rsquo44rsquo-tetrachlorobiphenyl 64261 -668 -733 06575 244rsquo6-tetrachlorobiphenyl 64261 -694 -733 03977 33rsquo44rsquo-tetrachlorobiphenyl 64261 -853 -733 -12080 33rsquo55rsquo-tetrachlorobiphenyl 64261 -854 -733 -12183 22rsquo33rsquo5-pentachlorobiphenyl 64258 -696 -734 03886 22rsquo345-pentachlorobiphenyl 64258 -721 -734 01387 22rsquo345rsquo-pentachlorobiphenyl 64258 -791 -734 -05788 22rsquo346-pentachlorobiphenyl 64258 -743 -734 -009101 22rsquo455rsquo-pentachlorobiphenyl 64258 -733 -734 001104 22rsquo466rsquo-pentachlorobiphenyl 64258 -732 -734 002118 23rsquo44rsquo5-pentachlorobiphenyl 64258 -739 -734 -005128 22rsquo33rsquo44rsquo-hexachlorobiphenyl 63802 -901 -819 -082129 22rsquo33rsquo45-hexachlorobiphenyl 63802 -807 -819 012138 22rsquo344rsquo5rsquo-hexachlorobiphenyl 63802 -832 -819 -013151 22rsquo355rsquo6-hexachlorobiphenyl 63802 -742 -819 077183 22rsquo344rsquo5rsquo6-heptachlorobiphenyl 63682 -792 -842 050187 22rsquo34rsquo55rsquo6-heptachlorobiphenyl 63682 -894 -842 -052202 22rsquo33rsquo55rsquo66rsquo-octachlorobiphenyl 63295 -915 -914 -001208 22rsquo33rsquo455rsquo66rsquo-nonachlorobiphenyl 62630 -1041 -1038 -003209 decachlorobiphenyl 61980 -1162 -1160 -002
Average absolute deviation = 038
Table 9a Modeling of the PCBs solubility with Eq (6) based on D(a1EC) - training set
UnauthenticatedDownload Date | 82319 947 PM
EA Castro et al Central European Journal of Chemistry 2(3) 2004 500ndash523 517
n Molecule D(a1EC) log Sw Eq (6) Residue
1 2-monochlorobiphenyl 65406 -454 -519 0654 22rsquo-dichlorobiphenyl 64978 -527 -599 07210 26-dichlorobiphenyl 64978 -521 -599 07822 234rsquo-trichlorobiphenyl 64748 -626 -642 01624 236-trichlorobiphenyl 64748 -629 -642 01326 23rsquo5-trichlorobiphenyl 64748 -601 -642 04128 244rsquo-trichlorobiphenyl 64748 -621 -642 02129 245-trichlorobiphenyl 64748 -627 -642 01530 246-trichlorobiphenyl 64748 -614 -642 02833 2rsquo34-trichlorobiphenyl 64748 -629 -642 01340 22rsquo33rsquo-tetrachlorobiphenyl 64261 -728 -733 00547 22rsquo44rsquo-tetrachlorobiphenyl 64261 -651 -733 08249 22rsquo45rsquo-tetrachlorobiphenyl 64261 -657 -733 07653 22rsquo56rsquo-tetrachlorobiphenyl 64261 -708 -733 02554 22rsquo66rsquo-tetrachlorobiphenyl 64261 -721 -733 01261 2345-tetrachlorobiphenyl 64261 -716 -733 01770 23rsquo4rsquo5-tetrachlorobiphenyl 64261 -725 -734 00982 22rsquo33rsquo4-pentachlorobiphenyl 64258 -705 -734 029116 23456-pentachlorobiphenyl 64258 -792 -734 -058134 22rsquo33rsquo56-hexachlorobiphenyl 63802 -860 -819 -041136 22rsquo33rsquo66rsquo-hexachlorobiphenyl 63802 -865 -819 -046141 22rsquo3455rsquo-hexachlorobiphenyl 63802 -768 -819 051153 22rsquo44rsquo55rsquo-hexachlorobiphenyl 63802 -856 -819 -037155 22rsquo44rsquo66rsquo-hexachlorobiphenyl 63802 -871 -819 -052156 233rsquo44rsquo5-hexachlorobiphenyl 63802 -782 -819 037158 233rsquo44rsquo6-hexachlorobiphenyl 63802 -766 -819 053171 22rsquo33rsquo44rsquo6-heptachlorobiphenyl 63682 -830 -842 012185 22rsquo3455rsquo6-heptachlorobiphenyl 63682 -846 -842 -004194 22rsquo33rsquo44rsquo55rsquo-octachlorobiphenyl 63295 -916 -914 -002206 22rsquo33rsquo44rsquo55rsquo6-nonachlorobiphenyl 62630 -1026 -1038 012
Average absolute deviation = 033
Table 9b Modeling of the PCBs solubility with Eq (6) based on D(a1EC) - test set
UnauthenticatedDownload Date | 82319 947 PM
518 EA Castro et al Central European Journal of Chemistry 2(3) 2004 500ndash523
n Molecule D(ao0EC) log Sw Eq (7) Residue
- biphenyl 138911 -431 -431 0003 4-monochlorobiphenyl 137273 -520 -519 -0018 24rsquo-dichlorobiphenyl 135764 -528 -600 07211 33rsquo-dichlorobiphenyl 135764 -580 -600 02012 34-dichlorobiphenyl 135764 -639 -600 -03915 44rsquo-dichlorobiphenyl 135764 -656 -600 -05618 22rsquo5-trichlorobiphenyl 134963 -602 -643 04131 24rsquo5-trichlorobiphenyl 134963 -625 -643 01837 344rsquo-trichlorobiphenyl 134963 -706 -643 -06344 22rsquo35rsquo-tetrachlorobiphenyl 133260 -647 -735 08852 22rsquo55rsquo-tetrachlorobiphenyl 133260 -700 -735 03566 23rsquo44rsquo-tetrachlorobiphenyl 133260 -668 -735 06775 244rsquo6-tetrachlorobiphenyl 133260 -694 -735 04177 33rsquo44rsquo-tetrachlorobiphenyl 133260 -853 -735 -11880 33rsquo55rsquo-tetrachlorobiphenyl 133260 -854 -735 -11983 22rsquo33rsquo5-pentachlorobiphenyl 133252 -696 -735 03986 22rsquo345-pentachlorobiphenyl 133252 -721 -735 01487 22rsquo345rsquo-pentachlorobiphenyl 133252 -791 -735 -05688 22rsquo346-pentachlorobiphenyl 133252 -743 -735 -008101 22rsquo455rsquo-pentachlorobiphenyl 133252 -733 -735 002104 22rsquo466rsquo-pentachlorobiphenyl 133252 -732 -735 003118 23rsquo44rsquo5-pentachlorobiphenyl 133252 -739 -735 -004128 22rsquo33rsquo44rsquo-hexachlorobiphenyl 131692 -901 -819 -082129 22rsquo33rsquo45-hexachlorobiphenyl 131692 -807 -819 012138 22rsquo344rsquo5rsquo-hexachlorobiphenyl 131692 -832 -819 -013151 22rsquo355rsquo6-hexachlorobiphenyl 131692 -742 -819 077183 22rsquo344rsquo5rsquo6-heptachlorobiphenyl 131261 -792 -843 051187 22rsquo34rsquo55rsquo6-heptachlorobiphenyl 131261 -894 -843 -051202 22rsquo33rsquo55rsquo66rsquo-octachlorobiphenyl 129924 -915 -915 000208 22rsquo33rsquo455rsquo66rsquo-nonachlorobiphenyl 127599 -1041 -1040 -001209 decachlorobiphenyl 125352 -1162 -1161 -001
Average absolute deviation = 038
Table 10a Modeling of the PCBs solubility with Eq (7) based on D(ao0EC) - training set
UnauthenticatedDownload Date | 82319 947 PM
EA Castro et al Central European Journal of Chemistry 2(3) 2004 500ndash523 519
n Molecule D(ao0EC) log Sw Eq (7) Residue
1 2-monochlorobiphenyl 137273 -454 -519 0654 22rsquo-dichlorobiphenyl 135764 -527 -600 07310 26-dichlorobiphenyl 135764 -521 -600 07922 234rsquo-trichlorobiphenyl 134963 -626 -643 01724 236-trichlorobiphenyl 134963 -629 -643 01426 23rsquo5-trichlorobiphenyl 134963 -601 -643 04228 244rsquo-trichlorobiphenyl 134963 -621 -643 02229 245-trichlorobiphenyl 134963 -627 -643 01630 246-trichlorobiphenyl 134963 -614 -643 02933 2rsquo34-trichlorobiphenyl 134963 -629 -643 01440 22rsquo33rsquo-tetrachlorobiphenyl 133260 -728 -735 00747 22rsquo44rsquo-tetrachlorobiphenyl 133260 -651 -735 08449 22rsquo45rsquo-tetrachlorobiphenyl 133260 -657 -735 07853 22rsquo56rsquo-tetrachlorobiphenyl 133260 -708 -735 02754 22rsquo66rsquo-tetrachlorobiphenyl 133260 -721 -735 01461 2345-tetrachlorobiphenyl 133260 -716 -735 01970 23rsquo4rsquo5-tetrachlorobiphenyl 133260 -725 -735 01082 22rsquo33rsquo4-pentachlorobiphenyl 133252 -705 -735 030116 23456-pentachlorobiphenyl 133252 -792 -735 -057134 22rsquo33rsquo56-hexachlorobiphenyl 131692 -860 -819 -041136 22rsquo33rsquo66rsquo-hexachlorobiphenyl 131692 -865 -819 -046141 22rsquo3455rsquo-hexachlorobiphenyl 131692 -768 -819 051153 22rsquo44rsquo55rsquo-hexachlorobiphenyl 131692 -856 -819 -037155 22rsquo44rsquo66rsquo-hexachlorobiphenyl 131692 -871 -819 -052156 233rsquo44rsquo5-hexachlorobiphenyl 131692 -782 -819 037158 233rsquo44rsquo6-hexachlorobiphenyl 131692 -766 -819 053171 22rsquo33rsquo44rsquo6-heptachlorobiphenyl 131261 -830 -843 013185 22rsquo3455rsquo6-heptachlorobiphenyl 131261 -846 -843 -003194 22rsquo33rsquo44rsquo55rsquo-octachlorobiphenyl 129924 -916 -915 -001206 22rsquo33rsquo44rsquo55rsquo6-nonachlorobiphenyl 127599 -1026 -1040 014
Average absolute deviation = 035
Table 10b Modeling of the PCBs solubility with Eq (7) based on D(ao0EC) - test set
UnauthenticatedDownload Date | 82319 947 PM
520 EA Castro et al Central European Journal of Chemistry 2(3) 2004 500ndash523
n Molecule D(ao1EC) log Sw Eq(8) Residue
- biphenyl 210491 -431 -430 -0013 4-monochlorobiphenyl 207973 -520 -519 -0018 24rsquo-dichlorobiphenyl 206194 -528 -582 05411 33rsquo-dichlorobiphenyl 206185 -580 -583 00312 34-dichlorobiphenyl 205306 -639 -614 -02515 44rsquo-dichlorobiphenyl 205075 -656 -622 -03418 22rsquo5-trichlorobiphenyl 205681 -602 -601 -00131 24rsquo5-trichlorobiphenyl 204562 -625 -640 01537 344rsquo-trichlorobiphenyl 203119 -706 -691 -01544 22rsquo35rsquo-tetrachlorobiphenyl 202897 -647 -699 05252 22rsquo55rsquo-tetrachlorobiphenyl 203245 -700 -687 -01366 23rsquo44rsquo-tetrachlorobiphenyl 201085 -668 -764 09675 244rsquo6-tetrachlorobiphenyl 201889 -694 -735 04177 33rsquo44rsquo-tetrachlorobiphenyl 200359 -853 -789 -06480 33rsquo55rsquo-tetrachlorobiphenyl 201793 -854 -738 -1168 22rsquo33rsquo5-pentachlorobiphenyl 201662 -696 -743 04786 22rsquo345-pentachlorobiphenyl 202421 -721 -716 -00587 22rsquo345rsquo-pentachlorobiphenyl 202019 -791 -730 -06188 22rsquo346-pentachlorobiphenyl 202499 -743 -713 -030101 22rsquo455rsquo-pentachlorobiphenyl 201479 -733 -750 017104 22rsquo466rsquo-pentachlorobiphenyl 202925 -732 -698 -034118 23rsquo44rsquo5-pentachlorobiphenyl 200036 -739 -801 062128 22rsquo33rsquo44rsquo-hexachlorobiphenyl 199268 -901 -828 -073129 22rsquo33rsquo45-hexachlorobiphenyl 199823 -807 -808 001138 22rsquo344rsquo5rsquo-hexachlorobiphenyl 198728 -832 -847 015151 22rsquo355rsquo6-hexachlorobiphenyl 200054 -742 -800 058183 22rsquo344rsquo5rsquo6-heptachlorobiphenyl 198958 -792 -839 047187 22rsquo34rsquo55rsquo6-heptachlorobiphenyl 198763 -894 -846 -048202 22rsquo33rsquo55rsquo66rsquo-octachlorobiphenyl 196833 -915 -914 -001208 22rsquo33rsquo455rsquo66rsquo-nonachlorobiphenyl 193267 -1041 -1041 000209 decachlorobiphenyl 189910 -1162 -1160 -002
Average absolute deviation = 033
Table 11a Modeling of the PCBs solubility with Eq (8) based on D(ao1EC) - training set
UnauthenticatedDownload Date | 82319 947 PM
EA Castro et al Central European Journal of Chemistry 2(3) 2004 500ndash523 521
n Molecule D(ao1EC) log Sw Eq(8) Residue
1 2-monochlorobiphenyl 209092 -454 -480 0264 22rsquo-dichlorobiphenyl 207313 -527 -543 01610 26-dichlorobiphenyl 207391 -521 -540 01922 234rsquo-trichlorobiphenyl 204214 -626 -653 02724 236-trichlorobiphenyl 205411 -629 -610 -01926 23rsquo5-trichlorobiphenyl 205117 -601 -621 02028 244rsquo-trichlorobiphenyl 203845 -621 -666 04529 245-trichlorobiphenyl 204076 -627 -657 03030 246-trichlorobiphenyl 204880 -614 -629 01533 2rsquo34-trichlorobiphenyl 204238 -629 -652 02340 22rsquo33rsquo-tetrachlorobiphenyl 202549 -728 -712 -01647 22rsquo44rsquo-tetrachlorobiphenyl 200359 -651 -789 13849 22rsquo45rsquo-tetrachlorobiphenyl 202528 -657 -712 05553 22rsquo56rsquo-tetrachlorobiphenyl 203887 -708 -664 -04454 22rsquo66rsquo-tetrachlorobiphenyl 204529 -721 -641 -08061 2345-tetrachlorobiphenyl 202582 -716 -710 -00670 23rsquo4rsquo5-tetrachlorobiphenyl 201802 -725 -738 01382 22rsquo33rsquo4-pentachlorobiphenyl 201671 -705 -743 038116 23456-pentachlorobiphenyl 202877 -792 -700 -092134 22rsquo33rsquo56-hexachlorobiphenyl 199706 -860 -812 -048136 22rsquo33rsquo66rsquo-hexachlorobiphenyl 200858 -865 -772 -093141 22rsquo3455rsquo-hexachlorobiphenyl 200171 -768 -796 028153 22rsquo44rsquo55rsquo-hexachlorobiphenyl 198188 -856 -866 010155 22rsquo44rsquo66rsquo-hexachlorobiphenyl 199796 -871 -809 -062156 233rsquo44rsquo5-hexachlorobiphenyl 198728 -782 -847 065158 233rsquo44rsquo6-hexachlorobiphenyl 198806 -766 -844 078171 22rsquo33rsquo44rsquo6-heptachlorobiphenyl 199498 -830 -820 -010185 22rsquo3455rsquo6-heptachlorobiphenyl 200941 -846 -769 -077194 22rsquo33rsquo44rsquo55rsquo-octachlorobiphenyl 197067 -916 -906 -010206 22rsquo33rsquo44rsquo55rsquo6-nonachlorobiphenyl 193384 -1026 -1037 011
Average absolute deviation = 040
Table 11b Modeling of the PCBs solubility with Eq (8) based on D(ao1EC) - test set
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522 EA Castro et al Central European Journal of Chemistry 2(3) 2004 500ndash523
n Molecule D(aNNC) log Sw Eq (9) Residue
- biphenyl 56206 -431 -433 0023 4-monochlorobiphenyl 55669 -520 -523 0038 24rsquo-dichlorobiphenyl 55179 -528 -604 07611 33rsquo-dichlorobiphenyl 55179 -580 -604 02412 34-dichlorobiphenyl 55179 -639 -604 -03515 44rsquo-dichlorobiphenyl 55179 -656 -604 -05218 22rsquo5-trichlorobiphenyl 54920 -602 -647 04531 24rsquo5-trichlorobiphenyl 54920 -625 -647 02237 344rsquo-trichlorobiphenyl 54920 -706 -647 -05944 22rsquo35rsquo-tetrachlorobiphenyl 54370 -647 -738 09152 22rsquo55rsquo-tetrachlorobiphenyl 54370 -700 -738 03866 23rsquo44rsquo-tetrachlorobiphenyl 54370 -668 -738 07075 244rsquo6-tetrachlorobiphenyl 54370 -694 -738 04477 33rsquo44rsquo-tetrachlorobiphenyl 54370 -853 -738 -11580 33rsquo55rsquo-tetrachlorobiphenyl 54370 -854 -738 -11683 22rsquo33rsquo5-pentachlorobiphenyl 54359 -696 -740 04486 22rsquo345-pentachlorobiphenyl 54359 -721 -740 01987 22rsquo345rsquo-pentachlorobiphenyl 54359 -791 -740 -05188 22rsquo346-pentachlorobiphenyl 54359 -743 -740 -003101 22rsquo455rsquo-pentachlorobiphenyl 54359 -733 -740 007104 22rsquo466rsquo-pentachlorobiphenyl 54359 -732 -740 008118 23rsquo44rsquo5-pentachlorobiphenyl 54359 -739 -740 001128 22rsquo33rsquo44rsquo-hexachlorobiphenyl 53860 -901 -823 -078129 22rsquo33rsquo45-hexachlorobiphenyl 53860 -807 -823 016138 22rsquo344rsquo5rsquo-hexachlorobiphenyl 53860 -832 -823 -009151 22rsquo355rsquo6-hexachlorobiphenyl 53860 -742 -823 081183 22rsquo344rsquo5rsquo6-heptachlorobiphenyl 53719 -792 -846 054187 22rsquo34rsquo55rsquo6-heptachlorobiphenyl 53719 -894 -846 -048202 22rsquo33rsquo55rsquo66rsquo-octachlorobiphenyl 53289 -915 -917 002208 22rsquo33rsquo455rsquo66rsquo-nonachlorobiphenyl 52524 -1041 -1044 003209 decachlorobiphenyl 51801 -1162 -1164 002
Average absolute deviation = 039
Table 12a Model of the PCBs solubility with Eq (9) based on D(aNNC) - training set
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EA Castro et al Central European Journal of Chemistry 2(3) 2004 500ndash523 523
n Molecule D(aNNC) log Sw Eq (9) Residue
1 2-monochlorobiphenyl 55669 -454 -523 0694 22rsquo-dichlorobiphenyl 55179 -527 -604 07710 26-dichlorobiphenyl 55179 -521 -604 08322 234rsquo-trichlorobiphenyl 54920 -626 -647 02124 236-trichlorobiphenyl 54920 -629 -647 01826 23rsquo5-trichlorobiphenyl 54920 -601 -647 04628 244rsquo-trichlorobiphenyl 54920 -621 -647 02629 245-trichlorobiphenyl 54920 -627 -647 02030 246-trichlorobiphenyl 54920 -614 -647 03333 2rsquo34-trichlorobiphenyl 54920 -629 -647 01840 22rsquo33rsquo-tetrachlorobiphenyl 54370 -728 -738 01047 22rsquo44rsquo-tetrachlorobiphenyl 54370 -651 -738 08749 22rsquo45rsquo-tetrachlorobiphenyl 54370 -657 -738 08153 22rsquo56rsquo-tetrachlorobiphenyl 54370 -708 -738 03054 22rsquo66rsquo-tetrachlorobiphenyl 54370 -721 -738 01761 2345-tetrachlorobiphenyl 54370 -716 -738 02270 23rsquo4rsquo5-tetrachlorobiphenyl 54370 -725 -738 01382 22rsquo33rsquo4-pentachlorobiphenyl 54359 -705 -740 035116 23456-pentachlorobiphenyl 54359 -792 -740 -052134 22rsquo33rsquo56-hexachlorobiphenyl 53860 -860 -823 -037136 22rsquo33rsquo66rsquo-hexachlorobiphenyl 53860 -865 -823 -042141 22rsquo3455rsquo-hexachlorobiphenyl 53860 -768 -823 055153 22rsquo44rsquo55rsquo-hexachlorobiphenyl 53860 -856 -823 -033155 22rsquo44rsquo66rsquo-hexachlorobiphenyl 53860 -871 -823 -048156 233rsquo44rsquo5-hexachlorobiphenyl 53860 -782 -823 041158 233rsquo44rsquo6-hexachlorobiphenyl 53860 -766 -823 057171 22rsquo33rsquo44rsquo6-heptachlorobiphenyl 53719 -830 -846 016185 22rsquo3455rsquo6-heptachlorobiphenyl 53719 -846 -846 000194 22rsquo33rsquo44rsquo55rsquo-octachlorobiphenyl 53289 -916 -917 001206 22rsquo33rsquo44rsquo55rsquo6-nonachlorobiphenyl 52524 -1026 -1044 018
Average absolute deviation = 037
Table 12b Model of the PCBs solubility with Eq (9) based on D(aNNC) - test set
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510 EA Castro et al Central European Journal of Chemistry 2(3) 2004 500ndash523
Probe 1 Probe 2 Probe 3
Correlation weights of the ak values
H 1353 1100 1200
C 1517 1026 0866
Cl 1015 0923 0834
Correlation weights of the 1EC values
0003 1655 1128 1339
0007 1315 1200 1298
0009 1635 0900 1187
Correlation weights of the NCl values
H000 1187 1098 1304
H001 1040 1019 1150
H002 0950 0963 1052
H003 1058 1019 1156
H004 0909 0923 0998
H005 1244 1100 1353
H006 1126 1037 1240
H007 1344 1141 1458
H008 1295 1120 1421
H009 0968 0923 1049
H010 0656 0750 0710
Table 4 Correlation weights for the calculation of D(a1EC)
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EA Castro et al Central European Journal of Chemistry 2(3) 2004 500ndash523 511
Probe 1 Probe 2 Probe 3
Correlation weights of the aok values
1s1 2022 2048 2457
1s2 0616 0650 0834
2p2 1562 1307 2416
2s2 0649 0720 0569
2p6 0686 0804 0615
3s2 0723 0703 0689
3p5 0620 0745 0554
Correlation weights of the 0EC values
0003 0656 0673 0590
0007 2281 2488 2125
0009 1380 2092 1501
0011 0568 0731 0598
Correlation weights of the N3p5 values
H000 1497 1517 1615
H001 1102 1149 1163
H002 0836 0920 0860
H003 1278 1262 1360
H004 0818 0857 0849
H005 2053 1863 2252
H006 1736 1588 1912
H007 2548 2238 2838
H008 2454 2139 2737
H009 1372 1230 1497
H010 0368 0363 0368
Table 5 Correlation weights for the calculation of D(ao0EC)
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512 EA Castro et al Central European Journal of Chemistry 2(3) 2004 500ndash523
Probe 1 Probe 2 Probe 3
Correlation weights of the aok values
1s1 3038 2194 3452
1s2 1170 1192 0600
2p2 4861 7942 15895
2s2 0781 1073 1171
2p6 0773 0839 0714
3s2 0711 0703 0692
3p5 0813 0579 0885
Correlation weights of the 1EC values
0021 2790 2828 2757
0033 0604 0651 0769
0045 2372 2893 2561
0051 1596 1945 1755
0057 1893 2188 1944
0063 1302 1467 1381
0069 1360 1410 1275
0075 0946 0909 0912
0081 1069 0951 0930
0093 0804 0530 0617
Correlation weights of the N3p5 values
H000 0459 0318 0424
H001 0812 0723 1001
H002 0785 0750 1032
H003 1469 1696 1976
H004 1349 1561 1836
H005 2940 3660 3834
H006 3006 3823 4008
H007 5072 6495 6688
H008 4633 5961 6215
H009 2246 2880 3039
H010 0068 0018 0028
Table 6 Correlation weights for the calculation of D(ao1EC)
UnauthenticatedDownload Date | 82319 947 PM
EA Castro et al Central European Journal of Chemistry 2(3) 2004 500ndash523 513
Probe 1 Probe 2 Probe 3
Correlation weights of the ak values
H 1440 1230 0975
C 1076 0974 1113
Cl 0953 1128 1100
Correlation weights of the NNC values
0110 1353 0926 0929
0320 1188 1025 0988
0321 1067 1051 1200
0330 1663 0760 1051
Correlation weights of the NCl values
H000 1368 0963 0997
H001 1197 0926 0974
H002 1073 0900 0950
H003 1180 0950 0975
H004 0996 0900 0938
H005 1351 1025 1025
H006 1218 0999 1000
H007 1443 1073 1050
H008 1379 1071 1037
H009 0980 0964 0950
H010 0623 0855 0878
Table 7 Correlation weights for the calculation of D(aNNC)
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514 EA Castro et al Central European Journal of Chemistry 2(3) 2004 500ndash523
n() Molecule D(a0EC) log Sw Eq (5) Residue
- biphenyl 119473 -431 -429 -0023 4-monochlorobiphenyl 119128 -520 -519 -0018 24rsquo-dichlorobiphenyl 118818 -528 -599 07111 33rsquo-dichlorobiphenyl 118818 -580 -599 01912 34-dichlorobiphenyl 118818 -639 -599 -04015 44rsquo-dichlorobiphenyl 118818 -656 -599 -05718 22rsquo5-trichlorobiphenyl 118654 -602 -642 04031 24rsquo5-trichlorobiphenyl 118654 -625 -642 01737 344rsquo-trichlorobiphenyl 118654 -706 -642 -06444 22rsquo35rsquo-tetrachlorobiphenyl 118295 -647 -735 08852 22rsquo55rsquo-tetrachlorobiphenyl 118295 -700 -735 03566 23rsquo44rsquo-tetrachlorobiphenyl 118295 -668 -735 06775 244rsquo6-tetrachlorobiphenyl 118295 -694 -735 04177 33rsquo44rsquo-tetrachlorobiphenyl 118295 -853 -735 -11880 33rsquo55rsquo-tetrachlorobiphenyl 118295 -854 -735 -11983 22rsquo33rsquo5-pentachlorobiphenyl 118300 -696 -734 03886 22rsquo345-pentachlorobiphenyl 118300 -721 -734 01387 22rsquo345rsquo-pentachlorobiphenyl 118300 -791 -734 -05788 22rsquo346-pentachlorobiphenyl 118300 -743 -734 -009101 22rsquo455rsquo-pentachlorobiphenyl 118300 -733 -734 001104 22rsquo466rsquo-pentachlorobiphenyl 118300 -732 -734 002118 23rsquo44rsquo5-pentachlorobiphenyl 118300 -739 -734 -005128 22rsquo33rsquo44rsquo-hexachlorobiphenyl 117976 -901 -818 -083129 22rsquo33rsquo45-hexachlorobiphenyl 117976 -807 -818 011138 22rsquo344rsquo5rsquo-hexachlorobiphenyl 117976 -832 -818 -014151 22rsquo355rsquo6-hexachlorobiphenyl 117976 -742 -818 076183 22rsquo344rsquo5rsquo6-heptachlorobiphenyl 117893 -792 -840 048187 22rsquo34rsquo55rsquo6-heptachlorobiphenyl 117893 -894 -840 -054202 22rsquo33rsquo55rsquo66rsquo-octachlorobiphenyl 117608 -915 -914 -001208 22rsquo33rsquo455rsquo66rsquo-nonachlorobiphenyl 117124 -1041 -1040 -001209 decachlorobiphenyl 116657 -1162 -1161 -001
Average absolute deviation = 038() IUPAC no
Table 8a Modeling of the PCBs solubility with Eq (5) based on D(a0EC) - training set
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EA Castro et al Central European Journal of Chemistry 2(3) 2004 500ndash523 515
n Molecule D(a0EC) log Sw Eq (5) Residue
1 2-monochlorobiphenyl 119128 -454 -519 0654 22rsquo-dichlorobiphenyl 118818 -527 -599 07210 26-dichlorobiphenyl 118818 -521 -599 07822 234rsquo-trichlorobiphenyl 118654 -626 -642 01624 236-trichlorobiphenyl 118654 -629 -642 01326 23rsquo5-trichlorobiphenyl 118654 -601 -642 04128 244rsquo-trichlorobiphenyl 118654 -621 -642 02129 245-trichlorobiphenyl 118654 -627 -642 01530 246-trichlorobiphenyl 118654 -614 -642 02833 2rsquo34-trichlorobiphenyl 118654 -629 -642 01340 22rsquo33rsquo-tetrachlorobiphenyl 118295 -728 -735 00747 22rsquo44rsquo-tetrachlorobiphenyl 118295 -651 -735 08449 22rsquo45rsquo-tetrachlorobiphenyl 118295 -657 -735 07853 22rsquo56rsquo-tetrachlorobiphenyl 118295 -708 -735 02754 22rsquo66rsquo-tetrachlorobiphenyl 118295 -721 -735 01461 2345-tetrachlorobiphenyl 118295 -716 -735 01970 23rsquo4rsquo5-tetrachlorobiphenyl 118295 -725 -735 01082 22rsquo33rsquo4-pentachlorobipheny 118300 -705 -734 029116 23456-pentachlorobiphenyl 118300 -792 -734 -058134 22rsquo33rsquo56-hexachlorobiphenyl 117976 -860 -818 -042136 22rsquo33rsquo66rsquo-hexachlorobiphenyl 117976 -865 -818 -047141 22rsquo3455rsquo-hexachlorobiphenyl 117976 -768 -818 050153 22rsquo44rsquo55rsquo-hexachlorobiphenyl 117976 -856 -818 -038155 22rsquo44rsquo66rsquo-hexachlorobiphenyl 117976 -871 -818 -053156 233rsquo44rsquo5-hexachlorobiphenyl 117976 -782 -818 036158 233rsquo44rsquo6-hexachlorobiphenyl 117976 -766 -818 052171 22rsquo33rsquo44rsquo6-heptachlorobiphenyl 117893 -830 -840 010185 22rsquo3455rsquo6-heptachlorobiphenyl 117893 -846 -840 -006194 22rsquo33rsquo44rsquo55rsquo-octachlorobiphenyl 117608 -916 -914 -002206 22rsquo33rsquo44rsquo55rsquo6-nonachlorobiphenyl 117124 -1026 -1040 014
Average absolute deviation = 035
Table 8b Modeling of the PCBs solubility with Eq (5) based on D(a0EC) - test set
UnauthenticatedDownload Date | 82319 947 PM
516 EA Castro et al Central European Journal of Chemistry 2(3) 2004 500ndash523
n Molecule D(a1EC) log Sw Eq (6) Residue
- biphenyl 65891 -431 -428 -0033 4-monochlorobiphenyl 65406 -520 -519 -0018 24rsquo-dichlorobiphenyl 64978 -528 -599 07111 33rsquo-dichlorobiphenyl 64978 -580 -599 01912 34-dichlorobiphenyl 64978 -639 -599 -04015 44rsquo-dichlorobiphenyl 64978 -656 -599 -04318 22rsquo5-trichlorobiphenyl 64748 -602 -642 04031 24rsquo5-trichlorobiphenyl 64748 -625 -642 01737 344rsquo-trichlorobiphenyl 64748 -706 -642 -06444 22rsquo35rsquo-tetrachlorobiphenyl 64261 -647 -733 08652 22rsquo55rsquo-tetrachlorobiphenyl 64261 -700 -733 03366 23rsquo44rsquo-tetrachlorobiphenyl 64261 -668 -733 06575 244rsquo6-tetrachlorobiphenyl 64261 -694 -733 03977 33rsquo44rsquo-tetrachlorobiphenyl 64261 -853 -733 -12080 33rsquo55rsquo-tetrachlorobiphenyl 64261 -854 -733 -12183 22rsquo33rsquo5-pentachlorobiphenyl 64258 -696 -734 03886 22rsquo345-pentachlorobiphenyl 64258 -721 -734 01387 22rsquo345rsquo-pentachlorobiphenyl 64258 -791 -734 -05788 22rsquo346-pentachlorobiphenyl 64258 -743 -734 -009101 22rsquo455rsquo-pentachlorobiphenyl 64258 -733 -734 001104 22rsquo466rsquo-pentachlorobiphenyl 64258 -732 -734 002118 23rsquo44rsquo5-pentachlorobiphenyl 64258 -739 -734 -005128 22rsquo33rsquo44rsquo-hexachlorobiphenyl 63802 -901 -819 -082129 22rsquo33rsquo45-hexachlorobiphenyl 63802 -807 -819 012138 22rsquo344rsquo5rsquo-hexachlorobiphenyl 63802 -832 -819 -013151 22rsquo355rsquo6-hexachlorobiphenyl 63802 -742 -819 077183 22rsquo344rsquo5rsquo6-heptachlorobiphenyl 63682 -792 -842 050187 22rsquo34rsquo55rsquo6-heptachlorobiphenyl 63682 -894 -842 -052202 22rsquo33rsquo55rsquo66rsquo-octachlorobiphenyl 63295 -915 -914 -001208 22rsquo33rsquo455rsquo66rsquo-nonachlorobiphenyl 62630 -1041 -1038 -003209 decachlorobiphenyl 61980 -1162 -1160 -002
Average absolute deviation = 038
Table 9a Modeling of the PCBs solubility with Eq (6) based on D(a1EC) - training set
UnauthenticatedDownload Date | 82319 947 PM
EA Castro et al Central European Journal of Chemistry 2(3) 2004 500ndash523 517
n Molecule D(a1EC) log Sw Eq (6) Residue
1 2-monochlorobiphenyl 65406 -454 -519 0654 22rsquo-dichlorobiphenyl 64978 -527 -599 07210 26-dichlorobiphenyl 64978 -521 -599 07822 234rsquo-trichlorobiphenyl 64748 -626 -642 01624 236-trichlorobiphenyl 64748 -629 -642 01326 23rsquo5-trichlorobiphenyl 64748 -601 -642 04128 244rsquo-trichlorobiphenyl 64748 -621 -642 02129 245-trichlorobiphenyl 64748 -627 -642 01530 246-trichlorobiphenyl 64748 -614 -642 02833 2rsquo34-trichlorobiphenyl 64748 -629 -642 01340 22rsquo33rsquo-tetrachlorobiphenyl 64261 -728 -733 00547 22rsquo44rsquo-tetrachlorobiphenyl 64261 -651 -733 08249 22rsquo45rsquo-tetrachlorobiphenyl 64261 -657 -733 07653 22rsquo56rsquo-tetrachlorobiphenyl 64261 -708 -733 02554 22rsquo66rsquo-tetrachlorobiphenyl 64261 -721 -733 01261 2345-tetrachlorobiphenyl 64261 -716 -733 01770 23rsquo4rsquo5-tetrachlorobiphenyl 64261 -725 -734 00982 22rsquo33rsquo4-pentachlorobiphenyl 64258 -705 -734 029116 23456-pentachlorobiphenyl 64258 -792 -734 -058134 22rsquo33rsquo56-hexachlorobiphenyl 63802 -860 -819 -041136 22rsquo33rsquo66rsquo-hexachlorobiphenyl 63802 -865 -819 -046141 22rsquo3455rsquo-hexachlorobiphenyl 63802 -768 -819 051153 22rsquo44rsquo55rsquo-hexachlorobiphenyl 63802 -856 -819 -037155 22rsquo44rsquo66rsquo-hexachlorobiphenyl 63802 -871 -819 -052156 233rsquo44rsquo5-hexachlorobiphenyl 63802 -782 -819 037158 233rsquo44rsquo6-hexachlorobiphenyl 63802 -766 -819 053171 22rsquo33rsquo44rsquo6-heptachlorobiphenyl 63682 -830 -842 012185 22rsquo3455rsquo6-heptachlorobiphenyl 63682 -846 -842 -004194 22rsquo33rsquo44rsquo55rsquo-octachlorobiphenyl 63295 -916 -914 -002206 22rsquo33rsquo44rsquo55rsquo6-nonachlorobiphenyl 62630 -1026 -1038 012
Average absolute deviation = 033
Table 9b Modeling of the PCBs solubility with Eq (6) based on D(a1EC) - test set
UnauthenticatedDownload Date | 82319 947 PM
518 EA Castro et al Central European Journal of Chemistry 2(3) 2004 500ndash523
n Molecule D(ao0EC) log Sw Eq (7) Residue
- biphenyl 138911 -431 -431 0003 4-monochlorobiphenyl 137273 -520 -519 -0018 24rsquo-dichlorobiphenyl 135764 -528 -600 07211 33rsquo-dichlorobiphenyl 135764 -580 -600 02012 34-dichlorobiphenyl 135764 -639 -600 -03915 44rsquo-dichlorobiphenyl 135764 -656 -600 -05618 22rsquo5-trichlorobiphenyl 134963 -602 -643 04131 24rsquo5-trichlorobiphenyl 134963 -625 -643 01837 344rsquo-trichlorobiphenyl 134963 -706 -643 -06344 22rsquo35rsquo-tetrachlorobiphenyl 133260 -647 -735 08852 22rsquo55rsquo-tetrachlorobiphenyl 133260 -700 -735 03566 23rsquo44rsquo-tetrachlorobiphenyl 133260 -668 -735 06775 244rsquo6-tetrachlorobiphenyl 133260 -694 -735 04177 33rsquo44rsquo-tetrachlorobiphenyl 133260 -853 -735 -11880 33rsquo55rsquo-tetrachlorobiphenyl 133260 -854 -735 -11983 22rsquo33rsquo5-pentachlorobiphenyl 133252 -696 -735 03986 22rsquo345-pentachlorobiphenyl 133252 -721 -735 01487 22rsquo345rsquo-pentachlorobiphenyl 133252 -791 -735 -05688 22rsquo346-pentachlorobiphenyl 133252 -743 -735 -008101 22rsquo455rsquo-pentachlorobiphenyl 133252 -733 -735 002104 22rsquo466rsquo-pentachlorobiphenyl 133252 -732 -735 003118 23rsquo44rsquo5-pentachlorobiphenyl 133252 -739 -735 -004128 22rsquo33rsquo44rsquo-hexachlorobiphenyl 131692 -901 -819 -082129 22rsquo33rsquo45-hexachlorobiphenyl 131692 -807 -819 012138 22rsquo344rsquo5rsquo-hexachlorobiphenyl 131692 -832 -819 -013151 22rsquo355rsquo6-hexachlorobiphenyl 131692 -742 -819 077183 22rsquo344rsquo5rsquo6-heptachlorobiphenyl 131261 -792 -843 051187 22rsquo34rsquo55rsquo6-heptachlorobiphenyl 131261 -894 -843 -051202 22rsquo33rsquo55rsquo66rsquo-octachlorobiphenyl 129924 -915 -915 000208 22rsquo33rsquo455rsquo66rsquo-nonachlorobiphenyl 127599 -1041 -1040 -001209 decachlorobiphenyl 125352 -1162 -1161 -001
Average absolute deviation = 038
Table 10a Modeling of the PCBs solubility with Eq (7) based on D(ao0EC) - training set
UnauthenticatedDownload Date | 82319 947 PM
EA Castro et al Central European Journal of Chemistry 2(3) 2004 500ndash523 519
n Molecule D(ao0EC) log Sw Eq (7) Residue
1 2-monochlorobiphenyl 137273 -454 -519 0654 22rsquo-dichlorobiphenyl 135764 -527 -600 07310 26-dichlorobiphenyl 135764 -521 -600 07922 234rsquo-trichlorobiphenyl 134963 -626 -643 01724 236-trichlorobiphenyl 134963 -629 -643 01426 23rsquo5-trichlorobiphenyl 134963 -601 -643 04228 244rsquo-trichlorobiphenyl 134963 -621 -643 02229 245-trichlorobiphenyl 134963 -627 -643 01630 246-trichlorobiphenyl 134963 -614 -643 02933 2rsquo34-trichlorobiphenyl 134963 -629 -643 01440 22rsquo33rsquo-tetrachlorobiphenyl 133260 -728 -735 00747 22rsquo44rsquo-tetrachlorobiphenyl 133260 -651 -735 08449 22rsquo45rsquo-tetrachlorobiphenyl 133260 -657 -735 07853 22rsquo56rsquo-tetrachlorobiphenyl 133260 -708 -735 02754 22rsquo66rsquo-tetrachlorobiphenyl 133260 -721 -735 01461 2345-tetrachlorobiphenyl 133260 -716 -735 01970 23rsquo4rsquo5-tetrachlorobiphenyl 133260 -725 -735 01082 22rsquo33rsquo4-pentachlorobiphenyl 133252 -705 -735 030116 23456-pentachlorobiphenyl 133252 -792 -735 -057134 22rsquo33rsquo56-hexachlorobiphenyl 131692 -860 -819 -041136 22rsquo33rsquo66rsquo-hexachlorobiphenyl 131692 -865 -819 -046141 22rsquo3455rsquo-hexachlorobiphenyl 131692 -768 -819 051153 22rsquo44rsquo55rsquo-hexachlorobiphenyl 131692 -856 -819 -037155 22rsquo44rsquo66rsquo-hexachlorobiphenyl 131692 -871 -819 -052156 233rsquo44rsquo5-hexachlorobiphenyl 131692 -782 -819 037158 233rsquo44rsquo6-hexachlorobiphenyl 131692 -766 -819 053171 22rsquo33rsquo44rsquo6-heptachlorobiphenyl 131261 -830 -843 013185 22rsquo3455rsquo6-heptachlorobiphenyl 131261 -846 -843 -003194 22rsquo33rsquo44rsquo55rsquo-octachlorobiphenyl 129924 -916 -915 -001206 22rsquo33rsquo44rsquo55rsquo6-nonachlorobiphenyl 127599 -1026 -1040 014
Average absolute deviation = 035
Table 10b Modeling of the PCBs solubility with Eq (7) based on D(ao0EC) - test set
UnauthenticatedDownload Date | 82319 947 PM
520 EA Castro et al Central European Journal of Chemistry 2(3) 2004 500ndash523
n Molecule D(ao1EC) log Sw Eq(8) Residue
- biphenyl 210491 -431 -430 -0013 4-monochlorobiphenyl 207973 -520 -519 -0018 24rsquo-dichlorobiphenyl 206194 -528 -582 05411 33rsquo-dichlorobiphenyl 206185 -580 -583 00312 34-dichlorobiphenyl 205306 -639 -614 -02515 44rsquo-dichlorobiphenyl 205075 -656 -622 -03418 22rsquo5-trichlorobiphenyl 205681 -602 -601 -00131 24rsquo5-trichlorobiphenyl 204562 -625 -640 01537 344rsquo-trichlorobiphenyl 203119 -706 -691 -01544 22rsquo35rsquo-tetrachlorobiphenyl 202897 -647 -699 05252 22rsquo55rsquo-tetrachlorobiphenyl 203245 -700 -687 -01366 23rsquo44rsquo-tetrachlorobiphenyl 201085 -668 -764 09675 244rsquo6-tetrachlorobiphenyl 201889 -694 -735 04177 33rsquo44rsquo-tetrachlorobiphenyl 200359 -853 -789 -06480 33rsquo55rsquo-tetrachlorobiphenyl 201793 -854 -738 -1168 22rsquo33rsquo5-pentachlorobiphenyl 201662 -696 -743 04786 22rsquo345-pentachlorobiphenyl 202421 -721 -716 -00587 22rsquo345rsquo-pentachlorobiphenyl 202019 -791 -730 -06188 22rsquo346-pentachlorobiphenyl 202499 -743 -713 -030101 22rsquo455rsquo-pentachlorobiphenyl 201479 -733 -750 017104 22rsquo466rsquo-pentachlorobiphenyl 202925 -732 -698 -034118 23rsquo44rsquo5-pentachlorobiphenyl 200036 -739 -801 062128 22rsquo33rsquo44rsquo-hexachlorobiphenyl 199268 -901 -828 -073129 22rsquo33rsquo45-hexachlorobiphenyl 199823 -807 -808 001138 22rsquo344rsquo5rsquo-hexachlorobiphenyl 198728 -832 -847 015151 22rsquo355rsquo6-hexachlorobiphenyl 200054 -742 -800 058183 22rsquo344rsquo5rsquo6-heptachlorobiphenyl 198958 -792 -839 047187 22rsquo34rsquo55rsquo6-heptachlorobiphenyl 198763 -894 -846 -048202 22rsquo33rsquo55rsquo66rsquo-octachlorobiphenyl 196833 -915 -914 -001208 22rsquo33rsquo455rsquo66rsquo-nonachlorobiphenyl 193267 -1041 -1041 000209 decachlorobiphenyl 189910 -1162 -1160 -002
Average absolute deviation = 033
Table 11a Modeling of the PCBs solubility with Eq (8) based on D(ao1EC) - training set
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EA Castro et al Central European Journal of Chemistry 2(3) 2004 500ndash523 521
n Molecule D(ao1EC) log Sw Eq(8) Residue
1 2-monochlorobiphenyl 209092 -454 -480 0264 22rsquo-dichlorobiphenyl 207313 -527 -543 01610 26-dichlorobiphenyl 207391 -521 -540 01922 234rsquo-trichlorobiphenyl 204214 -626 -653 02724 236-trichlorobiphenyl 205411 -629 -610 -01926 23rsquo5-trichlorobiphenyl 205117 -601 -621 02028 244rsquo-trichlorobiphenyl 203845 -621 -666 04529 245-trichlorobiphenyl 204076 -627 -657 03030 246-trichlorobiphenyl 204880 -614 -629 01533 2rsquo34-trichlorobiphenyl 204238 -629 -652 02340 22rsquo33rsquo-tetrachlorobiphenyl 202549 -728 -712 -01647 22rsquo44rsquo-tetrachlorobiphenyl 200359 -651 -789 13849 22rsquo45rsquo-tetrachlorobiphenyl 202528 -657 -712 05553 22rsquo56rsquo-tetrachlorobiphenyl 203887 -708 -664 -04454 22rsquo66rsquo-tetrachlorobiphenyl 204529 -721 -641 -08061 2345-tetrachlorobiphenyl 202582 -716 -710 -00670 23rsquo4rsquo5-tetrachlorobiphenyl 201802 -725 -738 01382 22rsquo33rsquo4-pentachlorobiphenyl 201671 -705 -743 038116 23456-pentachlorobiphenyl 202877 -792 -700 -092134 22rsquo33rsquo56-hexachlorobiphenyl 199706 -860 -812 -048136 22rsquo33rsquo66rsquo-hexachlorobiphenyl 200858 -865 -772 -093141 22rsquo3455rsquo-hexachlorobiphenyl 200171 -768 -796 028153 22rsquo44rsquo55rsquo-hexachlorobiphenyl 198188 -856 -866 010155 22rsquo44rsquo66rsquo-hexachlorobiphenyl 199796 -871 -809 -062156 233rsquo44rsquo5-hexachlorobiphenyl 198728 -782 -847 065158 233rsquo44rsquo6-hexachlorobiphenyl 198806 -766 -844 078171 22rsquo33rsquo44rsquo6-heptachlorobiphenyl 199498 -830 -820 -010185 22rsquo3455rsquo6-heptachlorobiphenyl 200941 -846 -769 -077194 22rsquo33rsquo44rsquo55rsquo-octachlorobiphenyl 197067 -916 -906 -010206 22rsquo33rsquo44rsquo55rsquo6-nonachlorobiphenyl 193384 -1026 -1037 011
Average absolute deviation = 040
Table 11b Modeling of the PCBs solubility with Eq (8) based on D(ao1EC) - test set
UnauthenticatedDownload Date | 82319 947 PM
522 EA Castro et al Central European Journal of Chemistry 2(3) 2004 500ndash523
n Molecule D(aNNC) log Sw Eq (9) Residue
- biphenyl 56206 -431 -433 0023 4-monochlorobiphenyl 55669 -520 -523 0038 24rsquo-dichlorobiphenyl 55179 -528 -604 07611 33rsquo-dichlorobiphenyl 55179 -580 -604 02412 34-dichlorobiphenyl 55179 -639 -604 -03515 44rsquo-dichlorobiphenyl 55179 -656 -604 -05218 22rsquo5-trichlorobiphenyl 54920 -602 -647 04531 24rsquo5-trichlorobiphenyl 54920 -625 -647 02237 344rsquo-trichlorobiphenyl 54920 -706 -647 -05944 22rsquo35rsquo-tetrachlorobiphenyl 54370 -647 -738 09152 22rsquo55rsquo-tetrachlorobiphenyl 54370 -700 -738 03866 23rsquo44rsquo-tetrachlorobiphenyl 54370 -668 -738 07075 244rsquo6-tetrachlorobiphenyl 54370 -694 -738 04477 33rsquo44rsquo-tetrachlorobiphenyl 54370 -853 -738 -11580 33rsquo55rsquo-tetrachlorobiphenyl 54370 -854 -738 -11683 22rsquo33rsquo5-pentachlorobiphenyl 54359 -696 -740 04486 22rsquo345-pentachlorobiphenyl 54359 -721 -740 01987 22rsquo345rsquo-pentachlorobiphenyl 54359 -791 -740 -05188 22rsquo346-pentachlorobiphenyl 54359 -743 -740 -003101 22rsquo455rsquo-pentachlorobiphenyl 54359 -733 -740 007104 22rsquo466rsquo-pentachlorobiphenyl 54359 -732 -740 008118 23rsquo44rsquo5-pentachlorobiphenyl 54359 -739 -740 001128 22rsquo33rsquo44rsquo-hexachlorobiphenyl 53860 -901 -823 -078129 22rsquo33rsquo45-hexachlorobiphenyl 53860 -807 -823 016138 22rsquo344rsquo5rsquo-hexachlorobiphenyl 53860 -832 -823 -009151 22rsquo355rsquo6-hexachlorobiphenyl 53860 -742 -823 081183 22rsquo344rsquo5rsquo6-heptachlorobiphenyl 53719 -792 -846 054187 22rsquo34rsquo55rsquo6-heptachlorobiphenyl 53719 -894 -846 -048202 22rsquo33rsquo55rsquo66rsquo-octachlorobiphenyl 53289 -915 -917 002208 22rsquo33rsquo455rsquo66rsquo-nonachlorobiphenyl 52524 -1041 -1044 003209 decachlorobiphenyl 51801 -1162 -1164 002
Average absolute deviation = 039
Table 12a Model of the PCBs solubility with Eq (9) based on D(aNNC) - training set
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EA Castro et al Central European Journal of Chemistry 2(3) 2004 500ndash523 523
n Molecule D(aNNC) log Sw Eq (9) Residue
1 2-monochlorobiphenyl 55669 -454 -523 0694 22rsquo-dichlorobiphenyl 55179 -527 -604 07710 26-dichlorobiphenyl 55179 -521 -604 08322 234rsquo-trichlorobiphenyl 54920 -626 -647 02124 236-trichlorobiphenyl 54920 -629 -647 01826 23rsquo5-trichlorobiphenyl 54920 -601 -647 04628 244rsquo-trichlorobiphenyl 54920 -621 -647 02629 245-trichlorobiphenyl 54920 -627 -647 02030 246-trichlorobiphenyl 54920 -614 -647 03333 2rsquo34-trichlorobiphenyl 54920 -629 -647 01840 22rsquo33rsquo-tetrachlorobiphenyl 54370 -728 -738 01047 22rsquo44rsquo-tetrachlorobiphenyl 54370 -651 -738 08749 22rsquo45rsquo-tetrachlorobiphenyl 54370 -657 -738 08153 22rsquo56rsquo-tetrachlorobiphenyl 54370 -708 -738 03054 22rsquo66rsquo-tetrachlorobiphenyl 54370 -721 -738 01761 2345-tetrachlorobiphenyl 54370 -716 -738 02270 23rsquo4rsquo5-tetrachlorobiphenyl 54370 -725 -738 01382 22rsquo33rsquo4-pentachlorobiphenyl 54359 -705 -740 035116 23456-pentachlorobiphenyl 54359 -792 -740 -052134 22rsquo33rsquo56-hexachlorobiphenyl 53860 -860 -823 -037136 22rsquo33rsquo66rsquo-hexachlorobiphenyl 53860 -865 -823 -042141 22rsquo3455rsquo-hexachlorobiphenyl 53860 -768 -823 055153 22rsquo44rsquo55rsquo-hexachlorobiphenyl 53860 -856 -823 -033155 22rsquo44rsquo66rsquo-hexachlorobiphenyl 53860 -871 -823 -048156 233rsquo44rsquo5-hexachlorobiphenyl 53860 -782 -823 041158 233rsquo44rsquo6-hexachlorobiphenyl 53860 -766 -823 057171 22rsquo33rsquo44rsquo6-heptachlorobiphenyl 53719 -830 -846 016185 22rsquo3455rsquo6-heptachlorobiphenyl 53719 -846 -846 000194 22rsquo33rsquo44rsquo55rsquo-octachlorobiphenyl 53289 -916 -917 001206 22rsquo33rsquo44rsquo55rsquo6-nonachlorobiphenyl 52524 -1026 -1044 018
Average absolute deviation = 037
Table 12b Model of the PCBs solubility with Eq (9) based on D(aNNC) - test set
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EA Castro et al Central European Journal of Chemistry 2(3) 2004 500ndash523 511
Probe 1 Probe 2 Probe 3
Correlation weights of the aok values
1s1 2022 2048 2457
1s2 0616 0650 0834
2p2 1562 1307 2416
2s2 0649 0720 0569
2p6 0686 0804 0615
3s2 0723 0703 0689
3p5 0620 0745 0554
Correlation weights of the 0EC values
0003 0656 0673 0590
0007 2281 2488 2125
0009 1380 2092 1501
0011 0568 0731 0598
Correlation weights of the N3p5 values
H000 1497 1517 1615
H001 1102 1149 1163
H002 0836 0920 0860
H003 1278 1262 1360
H004 0818 0857 0849
H005 2053 1863 2252
H006 1736 1588 1912
H007 2548 2238 2838
H008 2454 2139 2737
H009 1372 1230 1497
H010 0368 0363 0368
Table 5 Correlation weights for the calculation of D(ao0EC)
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512 EA Castro et al Central European Journal of Chemistry 2(3) 2004 500ndash523
Probe 1 Probe 2 Probe 3
Correlation weights of the aok values
1s1 3038 2194 3452
1s2 1170 1192 0600
2p2 4861 7942 15895
2s2 0781 1073 1171
2p6 0773 0839 0714
3s2 0711 0703 0692
3p5 0813 0579 0885
Correlation weights of the 1EC values
0021 2790 2828 2757
0033 0604 0651 0769
0045 2372 2893 2561
0051 1596 1945 1755
0057 1893 2188 1944
0063 1302 1467 1381
0069 1360 1410 1275
0075 0946 0909 0912
0081 1069 0951 0930
0093 0804 0530 0617
Correlation weights of the N3p5 values
H000 0459 0318 0424
H001 0812 0723 1001
H002 0785 0750 1032
H003 1469 1696 1976
H004 1349 1561 1836
H005 2940 3660 3834
H006 3006 3823 4008
H007 5072 6495 6688
H008 4633 5961 6215
H009 2246 2880 3039
H010 0068 0018 0028
Table 6 Correlation weights for the calculation of D(ao1EC)
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EA Castro et al Central European Journal of Chemistry 2(3) 2004 500ndash523 513
Probe 1 Probe 2 Probe 3
Correlation weights of the ak values
H 1440 1230 0975
C 1076 0974 1113
Cl 0953 1128 1100
Correlation weights of the NNC values
0110 1353 0926 0929
0320 1188 1025 0988
0321 1067 1051 1200
0330 1663 0760 1051
Correlation weights of the NCl values
H000 1368 0963 0997
H001 1197 0926 0974
H002 1073 0900 0950
H003 1180 0950 0975
H004 0996 0900 0938
H005 1351 1025 1025
H006 1218 0999 1000
H007 1443 1073 1050
H008 1379 1071 1037
H009 0980 0964 0950
H010 0623 0855 0878
Table 7 Correlation weights for the calculation of D(aNNC)
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514 EA Castro et al Central European Journal of Chemistry 2(3) 2004 500ndash523
n() Molecule D(a0EC) log Sw Eq (5) Residue
- biphenyl 119473 -431 -429 -0023 4-monochlorobiphenyl 119128 -520 -519 -0018 24rsquo-dichlorobiphenyl 118818 -528 -599 07111 33rsquo-dichlorobiphenyl 118818 -580 -599 01912 34-dichlorobiphenyl 118818 -639 -599 -04015 44rsquo-dichlorobiphenyl 118818 -656 -599 -05718 22rsquo5-trichlorobiphenyl 118654 -602 -642 04031 24rsquo5-trichlorobiphenyl 118654 -625 -642 01737 344rsquo-trichlorobiphenyl 118654 -706 -642 -06444 22rsquo35rsquo-tetrachlorobiphenyl 118295 -647 -735 08852 22rsquo55rsquo-tetrachlorobiphenyl 118295 -700 -735 03566 23rsquo44rsquo-tetrachlorobiphenyl 118295 -668 -735 06775 244rsquo6-tetrachlorobiphenyl 118295 -694 -735 04177 33rsquo44rsquo-tetrachlorobiphenyl 118295 -853 -735 -11880 33rsquo55rsquo-tetrachlorobiphenyl 118295 -854 -735 -11983 22rsquo33rsquo5-pentachlorobiphenyl 118300 -696 -734 03886 22rsquo345-pentachlorobiphenyl 118300 -721 -734 01387 22rsquo345rsquo-pentachlorobiphenyl 118300 -791 -734 -05788 22rsquo346-pentachlorobiphenyl 118300 -743 -734 -009101 22rsquo455rsquo-pentachlorobiphenyl 118300 -733 -734 001104 22rsquo466rsquo-pentachlorobiphenyl 118300 -732 -734 002118 23rsquo44rsquo5-pentachlorobiphenyl 118300 -739 -734 -005128 22rsquo33rsquo44rsquo-hexachlorobiphenyl 117976 -901 -818 -083129 22rsquo33rsquo45-hexachlorobiphenyl 117976 -807 -818 011138 22rsquo344rsquo5rsquo-hexachlorobiphenyl 117976 -832 -818 -014151 22rsquo355rsquo6-hexachlorobiphenyl 117976 -742 -818 076183 22rsquo344rsquo5rsquo6-heptachlorobiphenyl 117893 -792 -840 048187 22rsquo34rsquo55rsquo6-heptachlorobiphenyl 117893 -894 -840 -054202 22rsquo33rsquo55rsquo66rsquo-octachlorobiphenyl 117608 -915 -914 -001208 22rsquo33rsquo455rsquo66rsquo-nonachlorobiphenyl 117124 -1041 -1040 -001209 decachlorobiphenyl 116657 -1162 -1161 -001
Average absolute deviation = 038() IUPAC no
Table 8a Modeling of the PCBs solubility with Eq (5) based on D(a0EC) - training set
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EA Castro et al Central European Journal of Chemistry 2(3) 2004 500ndash523 515
n Molecule D(a0EC) log Sw Eq (5) Residue
1 2-monochlorobiphenyl 119128 -454 -519 0654 22rsquo-dichlorobiphenyl 118818 -527 -599 07210 26-dichlorobiphenyl 118818 -521 -599 07822 234rsquo-trichlorobiphenyl 118654 -626 -642 01624 236-trichlorobiphenyl 118654 -629 -642 01326 23rsquo5-trichlorobiphenyl 118654 -601 -642 04128 244rsquo-trichlorobiphenyl 118654 -621 -642 02129 245-trichlorobiphenyl 118654 -627 -642 01530 246-trichlorobiphenyl 118654 -614 -642 02833 2rsquo34-trichlorobiphenyl 118654 -629 -642 01340 22rsquo33rsquo-tetrachlorobiphenyl 118295 -728 -735 00747 22rsquo44rsquo-tetrachlorobiphenyl 118295 -651 -735 08449 22rsquo45rsquo-tetrachlorobiphenyl 118295 -657 -735 07853 22rsquo56rsquo-tetrachlorobiphenyl 118295 -708 -735 02754 22rsquo66rsquo-tetrachlorobiphenyl 118295 -721 -735 01461 2345-tetrachlorobiphenyl 118295 -716 -735 01970 23rsquo4rsquo5-tetrachlorobiphenyl 118295 -725 -735 01082 22rsquo33rsquo4-pentachlorobipheny 118300 -705 -734 029116 23456-pentachlorobiphenyl 118300 -792 -734 -058134 22rsquo33rsquo56-hexachlorobiphenyl 117976 -860 -818 -042136 22rsquo33rsquo66rsquo-hexachlorobiphenyl 117976 -865 -818 -047141 22rsquo3455rsquo-hexachlorobiphenyl 117976 -768 -818 050153 22rsquo44rsquo55rsquo-hexachlorobiphenyl 117976 -856 -818 -038155 22rsquo44rsquo66rsquo-hexachlorobiphenyl 117976 -871 -818 -053156 233rsquo44rsquo5-hexachlorobiphenyl 117976 -782 -818 036158 233rsquo44rsquo6-hexachlorobiphenyl 117976 -766 -818 052171 22rsquo33rsquo44rsquo6-heptachlorobiphenyl 117893 -830 -840 010185 22rsquo3455rsquo6-heptachlorobiphenyl 117893 -846 -840 -006194 22rsquo33rsquo44rsquo55rsquo-octachlorobiphenyl 117608 -916 -914 -002206 22rsquo33rsquo44rsquo55rsquo6-nonachlorobiphenyl 117124 -1026 -1040 014
Average absolute deviation = 035
Table 8b Modeling of the PCBs solubility with Eq (5) based on D(a0EC) - test set
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516 EA Castro et al Central European Journal of Chemistry 2(3) 2004 500ndash523
n Molecule D(a1EC) log Sw Eq (6) Residue
- biphenyl 65891 -431 -428 -0033 4-monochlorobiphenyl 65406 -520 -519 -0018 24rsquo-dichlorobiphenyl 64978 -528 -599 07111 33rsquo-dichlorobiphenyl 64978 -580 -599 01912 34-dichlorobiphenyl 64978 -639 -599 -04015 44rsquo-dichlorobiphenyl 64978 -656 -599 -04318 22rsquo5-trichlorobiphenyl 64748 -602 -642 04031 24rsquo5-trichlorobiphenyl 64748 -625 -642 01737 344rsquo-trichlorobiphenyl 64748 -706 -642 -06444 22rsquo35rsquo-tetrachlorobiphenyl 64261 -647 -733 08652 22rsquo55rsquo-tetrachlorobiphenyl 64261 -700 -733 03366 23rsquo44rsquo-tetrachlorobiphenyl 64261 -668 -733 06575 244rsquo6-tetrachlorobiphenyl 64261 -694 -733 03977 33rsquo44rsquo-tetrachlorobiphenyl 64261 -853 -733 -12080 33rsquo55rsquo-tetrachlorobiphenyl 64261 -854 -733 -12183 22rsquo33rsquo5-pentachlorobiphenyl 64258 -696 -734 03886 22rsquo345-pentachlorobiphenyl 64258 -721 -734 01387 22rsquo345rsquo-pentachlorobiphenyl 64258 -791 -734 -05788 22rsquo346-pentachlorobiphenyl 64258 -743 -734 -009101 22rsquo455rsquo-pentachlorobiphenyl 64258 -733 -734 001104 22rsquo466rsquo-pentachlorobiphenyl 64258 -732 -734 002118 23rsquo44rsquo5-pentachlorobiphenyl 64258 -739 -734 -005128 22rsquo33rsquo44rsquo-hexachlorobiphenyl 63802 -901 -819 -082129 22rsquo33rsquo45-hexachlorobiphenyl 63802 -807 -819 012138 22rsquo344rsquo5rsquo-hexachlorobiphenyl 63802 -832 -819 -013151 22rsquo355rsquo6-hexachlorobiphenyl 63802 -742 -819 077183 22rsquo344rsquo5rsquo6-heptachlorobiphenyl 63682 -792 -842 050187 22rsquo34rsquo55rsquo6-heptachlorobiphenyl 63682 -894 -842 -052202 22rsquo33rsquo55rsquo66rsquo-octachlorobiphenyl 63295 -915 -914 -001208 22rsquo33rsquo455rsquo66rsquo-nonachlorobiphenyl 62630 -1041 -1038 -003209 decachlorobiphenyl 61980 -1162 -1160 -002
Average absolute deviation = 038
Table 9a Modeling of the PCBs solubility with Eq (6) based on D(a1EC) - training set
UnauthenticatedDownload Date | 82319 947 PM
EA Castro et al Central European Journal of Chemistry 2(3) 2004 500ndash523 517
n Molecule D(a1EC) log Sw Eq (6) Residue
1 2-monochlorobiphenyl 65406 -454 -519 0654 22rsquo-dichlorobiphenyl 64978 -527 -599 07210 26-dichlorobiphenyl 64978 -521 -599 07822 234rsquo-trichlorobiphenyl 64748 -626 -642 01624 236-trichlorobiphenyl 64748 -629 -642 01326 23rsquo5-trichlorobiphenyl 64748 -601 -642 04128 244rsquo-trichlorobiphenyl 64748 -621 -642 02129 245-trichlorobiphenyl 64748 -627 -642 01530 246-trichlorobiphenyl 64748 -614 -642 02833 2rsquo34-trichlorobiphenyl 64748 -629 -642 01340 22rsquo33rsquo-tetrachlorobiphenyl 64261 -728 -733 00547 22rsquo44rsquo-tetrachlorobiphenyl 64261 -651 -733 08249 22rsquo45rsquo-tetrachlorobiphenyl 64261 -657 -733 07653 22rsquo56rsquo-tetrachlorobiphenyl 64261 -708 -733 02554 22rsquo66rsquo-tetrachlorobiphenyl 64261 -721 -733 01261 2345-tetrachlorobiphenyl 64261 -716 -733 01770 23rsquo4rsquo5-tetrachlorobiphenyl 64261 -725 -734 00982 22rsquo33rsquo4-pentachlorobiphenyl 64258 -705 -734 029116 23456-pentachlorobiphenyl 64258 -792 -734 -058134 22rsquo33rsquo56-hexachlorobiphenyl 63802 -860 -819 -041136 22rsquo33rsquo66rsquo-hexachlorobiphenyl 63802 -865 -819 -046141 22rsquo3455rsquo-hexachlorobiphenyl 63802 -768 -819 051153 22rsquo44rsquo55rsquo-hexachlorobiphenyl 63802 -856 -819 -037155 22rsquo44rsquo66rsquo-hexachlorobiphenyl 63802 -871 -819 -052156 233rsquo44rsquo5-hexachlorobiphenyl 63802 -782 -819 037158 233rsquo44rsquo6-hexachlorobiphenyl 63802 -766 -819 053171 22rsquo33rsquo44rsquo6-heptachlorobiphenyl 63682 -830 -842 012185 22rsquo3455rsquo6-heptachlorobiphenyl 63682 -846 -842 -004194 22rsquo33rsquo44rsquo55rsquo-octachlorobiphenyl 63295 -916 -914 -002206 22rsquo33rsquo44rsquo55rsquo6-nonachlorobiphenyl 62630 -1026 -1038 012
Average absolute deviation = 033
Table 9b Modeling of the PCBs solubility with Eq (6) based on D(a1EC) - test set
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518 EA Castro et al Central European Journal of Chemistry 2(3) 2004 500ndash523
n Molecule D(ao0EC) log Sw Eq (7) Residue
- biphenyl 138911 -431 -431 0003 4-monochlorobiphenyl 137273 -520 -519 -0018 24rsquo-dichlorobiphenyl 135764 -528 -600 07211 33rsquo-dichlorobiphenyl 135764 -580 -600 02012 34-dichlorobiphenyl 135764 -639 -600 -03915 44rsquo-dichlorobiphenyl 135764 -656 -600 -05618 22rsquo5-trichlorobiphenyl 134963 -602 -643 04131 24rsquo5-trichlorobiphenyl 134963 -625 -643 01837 344rsquo-trichlorobiphenyl 134963 -706 -643 -06344 22rsquo35rsquo-tetrachlorobiphenyl 133260 -647 -735 08852 22rsquo55rsquo-tetrachlorobiphenyl 133260 -700 -735 03566 23rsquo44rsquo-tetrachlorobiphenyl 133260 -668 -735 06775 244rsquo6-tetrachlorobiphenyl 133260 -694 -735 04177 33rsquo44rsquo-tetrachlorobiphenyl 133260 -853 -735 -11880 33rsquo55rsquo-tetrachlorobiphenyl 133260 -854 -735 -11983 22rsquo33rsquo5-pentachlorobiphenyl 133252 -696 -735 03986 22rsquo345-pentachlorobiphenyl 133252 -721 -735 01487 22rsquo345rsquo-pentachlorobiphenyl 133252 -791 -735 -05688 22rsquo346-pentachlorobiphenyl 133252 -743 -735 -008101 22rsquo455rsquo-pentachlorobiphenyl 133252 -733 -735 002104 22rsquo466rsquo-pentachlorobiphenyl 133252 -732 -735 003118 23rsquo44rsquo5-pentachlorobiphenyl 133252 -739 -735 -004128 22rsquo33rsquo44rsquo-hexachlorobiphenyl 131692 -901 -819 -082129 22rsquo33rsquo45-hexachlorobiphenyl 131692 -807 -819 012138 22rsquo344rsquo5rsquo-hexachlorobiphenyl 131692 -832 -819 -013151 22rsquo355rsquo6-hexachlorobiphenyl 131692 -742 -819 077183 22rsquo344rsquo5rsquo6-heptachlorobiphenyl 131261 -792 -843 051187 22rsquo34rsquo55rsquo6-heptachlorobiphenyl 131261 -894 -843 -051202 22rsquo33rsquo55rsquo66rsquo-octachlorobiphenyl 129924 -915 -915 000208 22rsquo33rsquo455rsquo66rsquo-nonachlorobiphenyl 127599 -1041 -1040 -001209 decachlorobiphenyl 125352 -1162 -1161 -001
Average absolute deviation = 038
Table 10a Modeling of the PCBs solubility with Eq (7) based on D(ao0EC) - training set
UnauthenticatedDownload Date | 82319 947 PM
EA Castro et al Central European Journal of Chemistry 2(3) 2004 500ndash523 519
n Molecule D(ao0EC) log Sw Eq (7) Residue
1 2-monochlorobiphenyl 137273 -454 -519 0654 22rsquo-dichlorobiphenyl 135764 -527 -600 07310 26-dichlorobiphenyl 135764 -521 -600 07922 234rsquo-trichlorobiphenyl 134963 -626 -643 01724 236-trichlorobiphenyl 134963 -629 -643 01426 23rsquo5-trichlorobiphenyl 134963 -601 -643 04228 244rsquo-trichlorobiphenyl 134963 -621 -643 02229 245-trichlorobiphenyl 134963 -627 -643 01630 246-trichlorobiphenyl 134963 -614 -643 02933 2rsquo34-trichlorobiphenyl 134963 -629 -643 01440 22rsquo33rsquo-tetrachlorobiphenyl 133260 -728 -735 00747 22rsquo44rsquo-tetrachlorobiphenyl 133260 -651 -735 08449 22rsquo45rsquo-tetrachlorobiphenyl 133260 -657 -735 07853 22rsquo56rsquo-tetrachlorobiphenyl 133260 -708 -735 02754 22rsquo66rsquo-tetrachlorobiphenyl 133260 -721 -735 01461 2345-tetrachlorobiphenyl 133260 -716 -735 01970 23rsquo4rsquo5-tetrachlorobiphenyl 133260 -725 -735 01082 22rsquo33rsquo4-pentachlorobiphenyl 133252 -705 -735 030116 23456-pentachlorobiphenyl 133252 -792 -735 -057134 22rsquo33rsquo56-hexachlorobiphenyl 131692 -860 -819 -041136 22rsquo33rsquo66rsquo-hexachlorobiphenyl 131692 -865 -819 -046141 22rsquo3455rsquo-hexachlorobiphenyl 131692 -768 -819 051153 22rsquo44rsquo55rsquo-hexachlorobiphenyl 131692 -856 -819 -037155 22rsquo44rsquo66rsquo-hexachlorobiphenyl 131692 -871 -819 -052156 233rsquo44rsquo5-hexachlorobiphenyl 131692 -782 -819 037158 233rsquo44rsquo6-hexachlorobiphenyl 131692 -766 -819 053171 22rsquo33rsquo44rsquo6-heptachlorobiphenyl 131261 -830 -843 013185 22rsquo3455rsquo6-heptachlorobiphenyl 131261 -846 -843 -003194 22rsquo33rsquo44rsquo55rsquo-octachlorobiphenyl 129924 -916 -915 -001206 22rsquo33rsquo44rsquo55rsquo6-nonachlorobiphenyl 127599 -1026 -1040 014
Average absolute deviation = 035
Table 10b Modeling of the PCBs solubility with Eq (7) based on D(ao0EC) - test set
UnauthenticatedDownload Date | 82319 947 PM
520 EA Castro et al Central European Journal of Chemistry 2(3) 2004 500ndash523
n Molecule D(ao1EC) log Sw Eq(8) Residue
- biphenyl 210491 -431 -430 -0013 4-monochlorobiphenyl 207973 -520 -519 -0018 24rsquo-dichlorobiphenyl 206194 -528 -582 05411 33rsquo-dichlorobiphenyl 206185 -580 -583 00312 34-dichlorobiphenyl 205306 -639 -614 -02515 44rsquo-dichlorobiphenyl 205075 -656 -622 -03418 22rsquo5-trichlorobiphenyl 205681 -602 -601 -00131 24rsquo5-trichlorobiphenyl 204562 -625 -640 01537 344rsquo-trichlorobiphenyl 203119 -706 -691 -01544 22rsquo35rsquo-tetrachlorobiphenyl 202897 -647 -699 05252 22rsquo55rsquo-tetrachlorobiphenyl 203245 -700 -687 -01366 23rsquo44rsquo-tetrachlorobiphenyl 201085 -668 -764 09675 244rsquo6-tetrachlorobiphenyl 201889 -694 -735 04177 33rsquo44rsquo-tetrachlorobiphenyl 200359 -853 -789 -06480 33rsquo55rsquo-tetrachlorobiphenyl 201793 -854 -738 -1168 22rsquo33rsquo5-pentachlorobiphenyl 201662 -696 -743 04786 22rsquo345-pentachlorobiphenyl 202421 -721 -716 -00587 22rsquo345rsquo-pentachlorobiphenyl 202019 -791 -730 -06188 22rsquo346-pentachlorobiphenyl 202499 -743 -713 -030101 22rsquo455rsquo-pentachlorobiphenyl 201479 -733 -750 017104 22rsquo466rsquo-pentachlorobiphenyl 202925 -732 -698 -034118 23rsquo44rsquo5-pentachlorobiphenyl 200036 -739 -801 062128 22rsquo33rsquo44rsquo-hexachlorobiphenyl 199268 -901 -828 -073129 22rsquo33rsquo45-hexachlorobiphenyl 199823 -807 -808 001138 22rsquo344rsquo5rsquo-hexachlorobiphenyl 198728 -832 -847 015151 22rsquo355rsquo6-hexachlorobiphenyl 200054 -742 -800 058183 22rsquo344rsquo5rsquo6-heptachlorobiphenyl 198958 -792 -839 047187 22rsquo34rsquo55rsquo6-heptachlorobiphenyl 198763 -894 -846 -048202 22rsquo33rsquo55rsquo66rsquo-octachlorobiphenyl 196833 -915 -914 -001208 22rsquo33rsquo455rsquo66rsquo-nonachlorobiphenyl 193267 -1041 -1041 000209 decachlorobiphenyl 189910 -1162 -1160 -002
Average absolute deviation = 033
Table 11a Modeling of the PCBs solubility with Eq (8) based on D(ao1EC) - training set
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EA Castro et al Central European Journal of Chemistry 2(3) 2004 500ndash523 521
n Molecule D(ao1EC) log Sw Eq(8) Residue
1 2-monochlorobiphenyl 209092 -454 -480 0264 22rsquo-dichlorobiphenyl 207313 -527 -543 01610 26-dichlorobiphenyl 207391 -521 -540 01922 234rsquo-trichlorobiphenyl 204214 -626 -653 02724 236-trichlorobiphenyl 205411 -629 -610 -01926 23rsquo5-trichlorobiphenyl 205117 -601 -621 02028 244rsquo-trichlorobiphenyl 203845 -621 -666 04529 245-trichlorobiphenyl 204076 -627 -657 03030 246-trichlorobiphenyl 204880 -614 -629 01533 2rsquo34-trichlorobiphenyl 204238 -629 -652 02340 22rsquo33rsquo-tetrachlorobiphenyl 202549 -728 -712 -01647 22rsquo44rsquo-tetrachlorobiphenyl 200359 -651 -789 13849 22rsquo45rsquo-tetrachlorobiphenyl 202528 -657 -712 05553 22rsquo56rsquo-tetrachlorobiphenyl 203887 -708 -664 -04454 22rsquo66rsquo-tetrachlorobiphenyl 204529 -721 -641 -08061 2345-tetrachlorobiphenyl 202582 -716 -710 -00670 23rsquo4rsquo5-tetrachlorobiphenyl 201802 -725 -738 01382 22rsquo33rsquo4-pentachlorobiphenyl 201671 -705 -743 038116 23456-pentachlorobiphenyl 202877 -792 -700 -092134 22rsquo33rsquo56-hexachlorobiphenyl 199706 -860 -812 -048136 22rsquo33rsquo66rsquo-hexachlorobiphenyl 200858 -865 -772 -093141 22rsquo3455rsquo-hexachlorobiphenyl 200171 -768 -796 028153 22rsquo44rsquo55rsquo-hexachlorobiphenyl 198188 -856 -866 010155 22rsquo44rsquo66rsquo-hexachlorobiphenyl 199796 -871 -809 -062156 233rsquo44rsquo5-hexachlorobiphenyl 198728 -782 -847 065158 233rsquo44rsquo6-hexachlorobiphenyl 198806 -766 -844 078171 22rsquo33rsquo44rsquo6-heptachlorobiphenyl 199498 -830 -820 -010185 22rsquo3455rsquo6-heptachlorobiphenyl 200941 -846 -769 -077194 22rsquo33rsquo44rsquo55rsquo-octachlorobiphenyl 197067 -916 -906 -010206 22rsquo33rsquo44rsquo55rsquo6-nonachlorobiphenyl 193384 -1026 -1037 011
Average absolute deviation = 040
Table 11b Modeling of the PCBs solubility with Eq (8) based on D(ao1EC) - test set
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522 EA Castro et al Central European Journal of Chemistry 2(3) 2004 500ndash523
n Molecule D(aNNC) log Sw Eq (9) Residue
- biphenyl 56206 -431 -433 0023 4-monochlorobiphenyl 55669 -520 -523 0038 24rsquo-dichlorobiphenyl 55179 -528 -604 07611 33rsquo-dichlorobiphenyl 55179 -580 -604 02412 34-dichlorobiphenyl 55179 -639 -604 -03515 44rsquo-dichlorobiphenyl 55179 -656 -604 -05218 22rsquo5-trichlorobiphenyl 54920 -602 -647 04531 24rsquo5-trichlorobiphenyl 54920 -625 -647 02237 344rsquo-trichlorobiphenyl 54920 -706 -647 -05944 22rsquo35rsquo-tetrachlorobiphenyl 54370 -647 -738 09152 22rsquo55rsquo-tetrachlorobiphenyl 54370 -700 -738 03866 23rsquo44rsquo-tetrachlorobiphenyl 54370 -668 -738 07075 244rsquo6-tetrachlorobiphenyl 54370 -694 -738 04477 33rsquo44rsquo-tetrachlorobiphenyl 54370 -853 -738 -11580 33rsquo55rsquo-tetrachlorobiphenyl 54370 -854 -738 -11683 22rsquo33rsquo5-pentachlorobiphenyl 54359 -696 -740 04486 22rsquo345-pentachlorobiphenyl 54359 -721 -740 01987 22rsquo345rsquo-pentachlorobiphenyl 54359 -791 -740 -05188 22rsquo346-pentachlorobiphenyl 54359 -743 -740 -003101 22rsquo455rsquo-pentachlorobiphenyl 54359 -733 -740 007104 22rsquo466rsquo-pentachlorobiphenyl 54359 -732 -740 008118 23rsquo44rsquo5-pentachlorobiphenyl 54359 -739 -740 001128 22rsquo33rsquo44rsquo-hexachlorobiphenyl 53860 -901 -823 -078129 22rsquo33rsquo45-hexachlorobiphenyl 53860 -807 -823 016138 22rsquo344rsquo5rsquo-hexachlorobiphenyl 53860 -832 -823 -009151 22rsquo355rsquo6-hexachlorobiphenyl 53860 -742 -823 081183 22rsquo344rsquo5rsquo6-heptachlorobiphenyl 53719 -792 -846 054187 22rsquo34rsquo55rsquo6-heptachlorobiphenyl 53719 -894 -846 -048202 22rsquo33rsquo55rsquo66rsquo-octachlorobiphenyl 53289 -915 -917 002208 22rsquo33rsquo455rsquo66rsquo-nonachlorobiphenyl 52524 -1041 -1044 003209 decachlorobiphenyl 51801 -1162 -1164 002
Average absolute deviation = 039
Table 12a Model of the PCBs solubility with Eq (9) based on D(aNNC) - training set
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EA Castro et al Central European Journal of Chemistry 2(3) 2004 500ndash523 523
n Molecule D(aNNC) log Sw Eq (9) Residue
1 2-monochlorobiphenyl 55669 -454 -523 0694 22rsquo-dichlorobiphenyl 55179 -527 -604 07710 26-dichlorobiphenyl 55179 -521 -604 08322 234rsquo-trichlorobiphenyl 54920 -626 -647 02124 236-trichlorobiphenyl 54920 -629 -647 01826 23rsquo5-trichlorobiphenyl 54920 -601 -647 04628 244rsquo-trichlorobiphenyl 54920 -621 -647 02629 245-trichlorobiphenyl 54920 -627 -647 02030 246-trichlorobiphenyl 54920 -614 -647 03333 2rsquo34-trichlorobiphenyl 54920 -629 -647 01840 22rsquo33rsquo-tetrachlorobiphenyl 54370 -728 -738 01047 22rsquo44rsquo-tetrachlorobiphenyl 54370 -651 -738 08749 22rsquo45rsquo-tetrachlorobiphenyl 54370 -657 -738 08153 22rsquo56rsquo-tetrachlorobiphenyl 54370 -708 -738 03054 22rsquo66rsquo-tetrachlorobiphenyl 54370 -721 -738 01761 2345-tetrachlorobiphenyl 54370 -716 -738 02270 23rsquo4rsquo5-tetrachlorobiphenyl 54370 -725 -738 01382 22rsquo33rsquo4-pentachlorobiphenyl 54359 -705 -740 035116 23456-pentachlorobiphenyl 54359 -792 -740 -052134 22rsquo33rsquo56-hexachlorobiphenyl 53860 -860 -823 -037136 22rsquo33rsquo66rsquo-hexachlorobiphenyl 53860 -865 -823 -042141 22rsquo3455rsquo-hexachlorobiphenyl 53860 -768 -823 055153 22rsquo44rsquo55rsquo-hexachlorobiphenyl 53860 -856 -823 -033155 22rsquo44rsquo66rsquo-hexachlorobiphenyl 53860 -871 -823 -048156 233rsquo44rsquo5-hexachlorobiphenyl 53860 -782 -823 041158 233rsquo44rsquo6-hexachlorobiphenyl 53860 -766 -823 057171 22rsquo33rsquo44rsquo6-heptachlorobiphenyl 53719 -830 -846 016185 22rsquo3455rsquo6-heptachlorobiphenyl 53719 -846 -846 000194 22rsquo33rsquo44rsquo55rsquo-octachlorobiphenyl 53289 -916 -917 001206 22rsquo33rsquo44rsquo55rsquo6-nonachlorobiphenyl 52524 -1026 -1044 018
Average absolute deviation = 037
Table 12b Model of the PCBs solubility with Eq (9) based on D(aNNC) - test set
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512 EA Castro et al Central European Journal of Chemistry 2(3) 2004 500ndash523
Probe 1 Probe 2 Probe 3
Correlation weights of the aok values
1s1 3038 2194 3452
1s2 1170 1192 0600
2p2 4861 7942 15895
2s2 0781 1073 1171
2p6 0773 0839 0714
3s2 0711 0703 0692
3p5 0813 0579 0885
Correlation weights of the 1EC values
0021 2790 2828 2757
0033 0604 0651 0769
0045 2372 2893 2561
0051 1596 1945 1755
0057 1893 2188 1944
0063 1302 1467 1381
0069 1360 1410 1275
0075 0946 0909 0912
0081 1069 0951 0930
0093 0804 0530 0617
Correlation weights of the N3p5 values
H000 0459 0318 0424
H001 0812 0723 1001
H002 0785 0750 1032
H003 1469 1696 1976
H004 1349 1561 1836
H005 2940 3660 3834
H006 3006 3823 4008
H007 5072 6495 6688
H008 4633 5961 6215
H009 2246 2880 3039
H010 0068 0018 0028
Table 6 Correlation weights for the calculation of D(ao1EC)
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EA Castro et al Central European Journal of Chemistry 2(3) 2004 500ndash523 513
Probe 1 Probe 2 Probe 3
Correlation weights of the ak values
H 1440 1230 0975
C 1076 0974 1113
Cl 0953 1128 1100
Correlation weights of the NNC values
0110 1353 0926 0929
0320 1188 1025 0988
0321 1067 1051 1200
0330 1663 0760 1051
Correlation weights of the NCl values
H000 1368 0963 0997
H001 1197 0926 0974
H002 1073 0900 0950
H003 1180 0950 0975
H004 0996 0900 0938
H005 1351 1025 1025
H006 1218 0999 1000
H007 1443 1073 1050
H008 1379 1071 1037
H009 0980 0964 0950
H010 0623 0855 0878
Table 7 Correlation weights for the calculation of D(aNNC)
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514 EA Castro et al Central European Journal of Chemistry 2(3) 2004 500ndash523
n() Molecule D(a0EC) log Sw Eq (5) Residue
- biphenyl 119473 -431 -429 -0023 4-monochlorobiphenyl 119128 -520 -519 -0018 24rsquo-dichlorobiphenyl 118818 -528 -599 07111 33rsquo-dichlorobiphenyl 118818 -580 -599 01912 34-dichlorobiphenyl 118818 -639 -599 -04015 44rsquo-dichlorobiphenyl 118818 -656 -599 -05718 22rsquo5-trichlorobiphenyl 118654 -602 -642 04031 24rsquo5-trichlorobiphenyl 118654 -625 -642 01737 344rsquo-trichlorobiphenyl 118654 -706 -642 -06444 22rsquo35rsquo-tetrachlorobiphenyl 118295 -647 -735 08852 22rsquo55rsquo-tetrachlorobiphenyl 118295 -700 -735 03566 23rsquo44rsquo-tetrachlorobiphenyl 118295 -668 -735 06775 244rsquo6-tetrachlorobiphenyl 118295 -694 -735 04177 33rsquo44rsquo-tetrachlorobiphenyl 118295 -853 -735 -11880 33rsquo55rsquo-tetrachlorobiphenyl 118295 -854 -735 -11983 22rsquo33rsquo5-pentachlorobiphenyl 118300 -696 -734 03886 22rsquo345-pentachlorobiphenyl 118300 -721 -734 01387 22rsquo345rsquo-pentachlorobiphenyl 118300 -791 -734 -05788 22rsquo346-pentachlorobiphenyl 118300 -743 -734 -009101 22rsquo455rsquo-pentachlorobiphenyl 118300 -733 -734 001104 22rsquo466rsquo-pentachlorobiphenyl 118300 -732 -734 002118 23rsquo44rsquo5-pentachlorobiphenyl 118300 -739 -734 -005128 22rsquo33rsquo44rsquo-hexachlorobiphenyl 117976 -901 -818 -083129 22rsquo33rsquo45-hexachlorobiphenyl 117976 -807 -818 011138 22rsquo344rsquo5rsquo-hexachlorobiphenyl 117976 -832 -818 -014151 22rsquo355rsquo6-hexachlorobiphenyl 117976 -742 -818 076183 22rsquo344rsquo5rsquo6-heptachlorobiphenyl 117893 -792 -840 048187 22rsquo34rsquo55rsquo6-heptachlorobiphenyl 117893 -894 -840 -054202 22rsquo33rsquo55rsquo66rsquo-octachlorobiphenyl 117608 -915 -914 -001208 22rsquo33rsquo455rsquo66rsquo-nonachlorobiphenyl 117124 -1041 -1040 -001209 decachlorobiphenyl 116657 -1162 -1161 -001
Average absolute deviation = 038() IUPAC no
Table 8a Modeling of the PCBs solubility with Eq (5) based on D(a0EC) - training set
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EA Castro et al Central European Journal of Chemistry 2(3) 2004 500ndash523 515
n Molecule D(a0EC) log Sw Eq (5) Residue
1 2-monochlorobiphenyl 119128 -454 -519 0654 22rsquo-dichlorobiphenyl 118818 -527 -599 07210 26-dichlorobiphenyl 118818 -521 -599 07822 234rsquo-trichlorobiphenyl 118654 -626 -642 01624 236-trichlorobiphenyl 118654 -629 -642 01326 23rsquo5-trichlorobiphenyl 118654 -601 -642 04128 244rsquo-trichlorobiphenyl 118654 -621 -642 02129 245-trichlorobiphenyl 118654 -627 -642 01530 246-trichlorobiphenyl 118654 -614 -642 02833 2rsquo34-trichlorobiphenyl 118654 -629 -642 01340 22rsquo33rsquo-tetrachlorobiphenyl 118295 -728 -735 00747 22rsquo44rsquo-tetrachlorobiphenyl 118295 -651 -735 08449 22rsquo45rsquo-tetrachlorobiphenyl 118295 -657 -735 07853 22rsquo56rsquo-tetrachlorobiphenyl 118295 -708 -735 02754 22rsquo66rsquo-tetrachlorobiphenyl 118295 -721 -735 01461 2345-tetrachlorobiphenyl 118295 -716 -735 01970 23rsquo4rsquo5-tetrachlorobiphenyl 118295 -725 -735 01082 22rsquo33rsquo4-pentachlorobipheny 118300 -705 -734 029116 23456-pentachlorobiphenyl 118300 -792 -734 -058134 22rsquo33rsquo56-hexachlorobiphenyl 117976 -860 -818 -042136 22rsquo33rsquo66rsquo-hexachlorobiphenyl 117976 -865 -818 -047141 22rsquo3455rsquo-hexachlorobiphenyl 117976 -768 -818 050153 22rsquo44rsquo55rsquo-hexachlorobiphenyl 117976 -856 -818 -038155 22rsquo44rsquo66rsquo-hexachlorobiphenyl 117976 -871 -818 -053156 233rsquo44rsquo5-hexachlorobiphenyl 117976 -782 -818 036158 233rsquo44rsquo6-hexachlorobiphenyl 117976 -766 -818 052171 22rsquo33rsquo44rsquo6-heptachlorobiphenyl 117893 -830 -840 010185 22rsquo3455rsquo6-heptachlorobiphenyl 117893 -846 -840 -006194 22rsquo33rsquo44rsquo55rsquo-octachlorobiphenyl 117608 -916 -914 -002206 22rsquo33rsquo44rsquo55rsquo6-nonachlorobiphenyl 117124 -1026 -1040 014
Average absolute deviation = 035
Table 8b Modeling of the PCBs solubility with Eq (5) based on D(a0EC) - test set
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516 EA Castro et al Central European Journal of Chemistry 2(3) 2004 500ndash523
n Molecule D(a1EC) log Sw Eq (6) Residue
- biphenyl 65891 -431 -428 -0033 4-monochlorobiphenyl 65406 -520 -519 -0018 24rsquo-dichlorobiphenyl 64978 -528 -599 07111 33rsquo-dichlorobiphenyl 64978 -580 -599 01912 34-dichlorobiphenyl 64978 -639 -599 -04015 44rsquo-dichlorobiphenyl 64978 -656 -599 -04318 22rsquo5-trichlorobiphenyl 64748 -602 -642 04031 24rsquo5-trichlorobiphenyl 64748 -625 -642 01737 344rsquo-trichlorobiphenyl 64748 -706 -642 -06444 22rsquo35rsquo-tetrachlorobiphenyl 64261 -647 -733 08652 22rsquo55rsquo-tetrachlorobiphenyl 64261 -700 -733 03366 23rsquo44rsquo-tetrachlorobiphenyl 64261 -668 -733 06575 244rsquo6-tetrachlorobiphenyl 64261 -694 -733 03977 33rsquo44rsquo-tetrachlorobiphenyl 64261 -853 -733 -12080 33rsquo55rsquo-tetrachlorobiphenyl 64261 -854 -733 -12183 22rsquo33rsquo5-pentachlorobiphenyl 64258 -696 -734 03886 22rsquo345-pentachlorobiphenyl 64258 -721 -734 01387 22rsquo345rsquo-pentachlorobiphenyl 64258 -791 -734 -05788 22rsquo346-pentachlorobiphenyl 64258 -743 -734 -009101 22rsquo455rsquo-pentachlorobiphenyl 64258 -733 -734 001104 22rsquo466rsquo-pentachlorobiphenyl 64258 -732 -734 002118 23rsquo44rsquo5-pentachlorobiphenyl 64258 -739 -734 -005128 22rsquo33rsquo44rsquo-hexachlorobiphenyl 63802 -901 -819 -082129 22rsquo33rsquo45-hexachlorobiphenyl 63802 -807 -819 012138 22rsquo344rsquo5rsquo-hexachlorobiphenyl 63802 -832 -819 -013151 22rsquo355rsquo6-hexachlorobiphenyl 63802 -742 -819 077183 22rsquo344rsquo5rsquo6-heptachlorobiphenyl 63682 -792 -842 050187 22rsquo34rsquo55rsquo6-heptachlorobiphenyl 63682 -894 -842 -052202 22rsquo33rsquo55rsquo66rsquo-octachlorobiphenyl 63295 -915 -914 -001208 22rsquo33rsquo455rsquo66rsquo-nonachlorobiphenyl 62630 -1041 -1038 -003209 decachlorobiphenyl 61980 -1162 -1160 -002
Average absolute deviation = 038
Table 9a Modeling of the PCBs solubility with Eq (6) based on D(a1EC) - training set
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EA Castro et al Central European Journal of Chemistry 2(3) 2004 500ndash523 517
n Molecule D(a1EC) log Sw Eq (6) Residue
1 2-monochlorobiphenyl 65406 -454 -519 0654 22rsquo-dichlorobiphenyl 64978 -527 -599 07210 26-dichlorobiphenyl 64978 -521 -599 07822 234rsquo-trichlorobiphenyl 64748 -626 -642 01624 236-trichlorobiphenyl 64748 -629 -642 01326 23rsquo5-trichlorobiphenyl 64748 -601 -642 04128 244rsquo-trichlorobiphenyl 64748 -621 -642 02129 245-trichlorobiphenyl 64748 -627 -642 01530 246-trichlorobiphenyl 64748 -614 -642 02833 2rsquo34-trichlorobiphenyl 64748 -629 -642 01340 22rsquo33rsquo-tetrachlorobiphenyl 64261 -728 -733 00547 22rsquo44rsquo-tetrachlorobiphenyl 64261 -651 -733 08249 22rsquo45rsquo-tetrachlorobiphenyl 64261 -657 -733 07653 22rsquo56rsquo-tetrachlorobiphenyl 64261 -708 -733 02554 22rsquo66rsquo-tetrachlorobiphenyl 64261 -721 -733 01261 2345-tetrachlorobiphenyl 64261 -716 -733 01770 23rsquo4rsquo5-tetrachlorobiphenyl 64261 -725 -734 00982 22rsquo33rsquo4-pentachlorobiphenyl 64258 -705 -734 029116 23456-pentachlorobiphenyl 64258 -792 -734 -058134 22rsquo33rsquo56-hexachlorobiphenyl 63802 -860 -819 -041136 22rsquo33rsquo66rsquo-hexachlorobiphenyl 63802 -865 -819 -046141 22rsquo3455rsquo-hexachlorobiphenyl 63802 -768 -819 051153 22rsquo44rsquo55rsquo-hexachlorobiphenyl 63802 -856 -819 -037155 22rsquo44rsquo66rsquo-hexachlorobiphenyl 63802 -871 -819 -052156 233rsquo44rsquo5-hexachlorobiphenyl 63802 -782 -819 037158 233rsquo44rsquo6-hexachlorobiphenyl 63802 -766 -819 053171 22rsquo33rsquo44rsquo6-heptachlorobiphenyl 63682 -830 -842 012185 22rsquo3455rsquo6-heptachlorobiphenyl 63682 -846 -842 -004194 22rsquo33rsquo44rsquo55rsquo-octachlorobiphenyl 63295 -916 -914 -002206 22rsquo33rsquo44rsquo55rsquo6-nonachlorobiphenyl 62630 -1026 -1038 012
Average absolute deviation = 033
Table 9b Modeling of the PCBs solubility with Eq (6) based on D(a1EC) - test set
UnauthenticatedDownload Date | 82319 947 PM
518 EA Castro et al Central European Journal of Chemistry 2(3) 2004 500ndash523
n Molecule D(ao0EC) log Sw Eq (7) Residue
- biphenyl 138911 -431 -431 0003 4-monochlorobiphenyl 137273 -520 -519 -0018 24rsquo-dichlorobiphenyl 135764 -528 -600 07211 33rsquo-dichlorobiphenyl 135764 -580 -600 02012 34-dichlorobiphenyl 135764 -639 -600 -03915 44rsquo-dichlorobiphenyl 135764 -656 -600 -05618 22rsquo5-trichlorobiphenyl 134963 -602 -643 04131 24rsquo5-trichlorobiphenyl 134963 -625 -643 01837 344rsquo-trichlorobiphenyl 134963 -706 -643 -06344 22rsquo35rsquo-tetrachlorobiphenyl 133260 -647 -735 08852 22rsquo55rsquo-tetrachlorobiphenyl 133260 -700 -735 03566 23rsquo44rsquo-tetrachlorobiphenyl 133260 -668 -735 06775 244rsquo6-tetrachlorobiphenyl 133260 -694 -735 04177 33rsquo44rsquo-tetrachlorobiphenyl 133260 -853 -735 -11880 33rsquo55rsquo-tetrachlorobiphenyl 133260 -854 -735 -11983 22rsquo33rsquo5-pentachlorobiphenyl 133252 -696 -735 03986 22rsquo345-pentachlorobiphenyl 133252 -721 -735 01487 22rsquo345rsquo-pentachlorobiphenyl 133252 -791 -735 -05688 22rsquo346-pentachlorobiphenyl 133252 -743 -735 -008101 22rsquo455rsquo-pentachlorobiphenyl 133252 -733 -735 002104 22rsquo466rsquo-pentachlorobiphenyl 133252 -732 -735 003118 23rsquo44rsquo5-pentachlorobiphenyl 133252 -739 -735 -004128 22rsquo33rsquo44rsquo-hexachlorobiphenyl 131692 -901 -819 -082129 22rsquo33rsquo45-hexachlorobiphenyl 131692 -807 -819 012138 22rsquo344rsquo5rsquo-hexachlorobiphenyl 131692 -832 -819 -013151 22rsquo355rsquo6-hexachlorobiphenyl 131692 -742 -819 077183 22rsquo344rsquo5rsquo6-heptachlorobiphenyl 131261 -792 -843 051187 22rsquo34rsquo55rsquo6-heptachlorobiphenyl 131261 -894 -843 -051202 22rsquo33rsquo55rsquo66rsquo-octachlorobiphenyl 129924 -915 -915 000208 22rsquo33rsquo455rsquo66rsquo-nonachlorobiphenyl 127599 -1041 -1040 -001209 decachlorobiphenyl 125352 -1162 -1161 -001
Average absolute deviation = 038
Table 10a Modeling of the PCBs solubility with Eq (7) based on D(ao0EC) - training set
UnauthenticatedDownload Date | 82319 947 PM
EA Castro et al Central European Journal of Chemistry 2(3) 2004 500ndash523 519
n Molecule D(ao0EC) log Sw Eq (7) Residue
1 2-monochlorobiphenyl 137273 -454 -519 0654 22rsquo-dichlorobiphenyl 135764 -527 -600 07310 26-dichlorobiphenyl 135764 -521 -600 07922 234rsquo-trichlorobiphenyl 134963 -626 -643 01724 236-trichlorobiphenyl 134963 -629 -643 01426 23rsquo5-trichlorobiphenyl 134963 -601 -643 04228 244rsquo-trichlorobiphenyl 134963 -621 -643 02229 245-trichlorobiphenyl 134963 -627 -643 01630 246-trichlorobiphenyl 134963 -614 -643 02933 2rsquo34-trichlorobiphenyl 134963 -629 -643 01440 22rsquo33rsquo-tetrachlorobiphenyl 133260 -728 -735 00747 22rsquo44rsquo-tetrachlorobiphenyl 133260 -651 -735 08449 22rsquo45rsquo-tetrachlorobiphenyl 133260 -657 -735 07853 22rsquo56rsquo-tetrachlorobiphenyl 133260 -708 -735 02754 22rsquo66rsquo-tetrachlorobiphenyl 133260 -721 -735 01461 2345-tetrachlorobiphenyl 133260 -716 -735 01970 23rsquo4rsquo5-tetrachlorobiphenyl 133260 -725 -735 01082 22rsquo33rsquo4-pentachlorobiphenyl 133252 -705 -735 030116 23456-pentachlorobiphenyl 133252 -792 -735 -057134 22rsquo33rsquo56-hexachlorobiphenyl 131692 -860 -819 -041136 22rsquo33rsquo66rsquo-hexachlorobiphenyl 131692 -865 -819 -046141 22rsquo3455rsquo-hexachlorobiphenyl 131692 -768 -819 051153 22rsquo44rsquo55rsquo-hexachlorobiphenyl 131692 -856 -819 -037155 22rsquo44rsquo66rsquo-hexachlorobiphenyl 131692 -871 -819 -052156 233rsquo44rsquo5-hexachlorobiphenyl 131692 -782 -819 037158 233rsquo44rsquo6-hexachlorobiphenyl 131692 -766 -819 053171 22rsquo33rsquo44rsquo6-heptachlorobiphenyl 131261 -830 -843 013185 22rsquo3455rsquo6-heptachlorobiphenyl 131261 -846 -843 -003194 22rsquo33rsquo44rsquo55rsquo-octachlorobiphenyl 129924 -916 -915 -001206 22rsquo33rsquo44rsquo55rsquo6-nonachlorobiphenyl 127599 -1026 -1040 014
Average absolute deviation = 035
Table 10b Modeling of the PCBs solubility with Eq (7) based on D(ao0EC) - test set
UnauthenticatedDownload Date | 82319 947 PM
520 EA Castro et al Central European Journal of Chemistry 2(3) 2004 500ndash523
n Molecule D(ao1EC) log Sw Eq(8) Residue
- biphenyl 210491 -431 -430 -0013 4-monochlorobiphenyl 207973 -520 -519 -0018 24rsquo-dichlorobiphenyl 206194 -528 -582 05411 33rsquo-dichlorobiphenyl 206185 -580 -583 00312 34-dichlorobiphenyl 205306 -639 -614 -02515 44rsquo-dichlorobiphenyl 205075 -656 -622 -03418 22rsquo5-trichlorobiphenyl 205681 -602 -601 -00131 24rsquo5-trichlorobiphenyl 204562 -625 -640 01537 344rsquo-trichlorobiphenyl 203119 -706 -691 -01544 22rsquo35rsquo-tetrachlorobiphenyl 202897 -647 -699 05252 22rsquo55rsquo-tetrachlorobiphenyl 203245 -700 -687 -01366 23rsquo44rsquo-tetrachlorobiphenyl 201085 -668 -764 09675 244rsquo6-tetrachlorobiphenyl 201889 -694 -735 04177 33rsquo44rsquo-tetrachlorobiphenyl 200359 -853 -789 -06480 33rsquo55rsquo-tetrachlorobiphenyl 201793 -854 -738 -1168 22rsquo33rsquo5-pentachlorobiphenyl 201662 -696 -743 04786 22rsquo345-pentachlorobiphenyl 202421 -721 -716 -00587 22rsquo345rsquo-pentachlorobiphenyl 202019 -791 -730 -06188 22rsquo346-pentachlorobiphenyl 202499 -743 -713 -030101 22rsquo455rsquo-pentachlorobiphenyl 201479 -733 -750 017104 22rsquo466rsquo-pentachlorobiphenyl 202925 -732 -698 -034118 23rsquo44rsquo5-pentachlorobiphenyl 200036 -739 -801 062128 22rsquo33rsquo44rsquo-hexachlorobiphenyl 199268 -901 -828 -073129 22rsquo33rsquo45-hexachlorobiphenyl 199823 -807 -808 001138 22rsquo344rsquo5rsquo-hexachlorobiphenyl 198728 -832 -847 015151 22rsquo355rsquo6-hexachlorobiphenyl 200054 -742 -800 058183 22rsquo344rsquo5rsquo6-heptachlorobiphenyl 198958 -792 -839 047187 22rsquo34rsquo55rsquo6-heptachlorobiphenyl 198763 -894 -846 -048202 22rsquo33rsquo55rsquo66rsquo-octachlorobiphenyl 196833 -915 -914 -001208 22rsquo33rsquo455rsquo66rsquo-nonachlorobiphenyl 193267 -1041 -1041 000209 decachlorobiphenyl 189910 -1162 -1160 -002
Average absolute deviation = 033
Table 11a Modeling of the PCBs solubility with Eq (8) based on D(ao1EC) - training set
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EA Castro et al Central European Journal of Chemistry 2(3) 2004 500ndash523 521
n Molecule D(ao1EC) log Sw Eq(8) Residue
1 2-monochlorobiphenyl 209092 -454 -480 0264 22rsquo-dichlorobiphenyl 207313 -527 -543 01610 26-dichlorobiphenyl 207391 -521 -540 01922 234rsquo-trichlorobiphenyl 204214 -626 -653 02724 236-trichlorobiphenyl 205411 -629 -610 -01926 23rsquo5-trichlorobiphenyl 205117 -601 -621 02028 244rsquo-trichlorobiphenyl 203845 -621 -666 04529 245-trichlorobiphenyl 204076 -627 -657 03030 246-trichlorobiphenyl 204880 -614 -629 01533 2rsquo34-trichlorobiphenyl 204238 -629 -652 02340 22rsquo33rsquo-tetrachlorobiphenyl 202549 -728 -712 -01647 22rsquo44rsquo-tetrachlorobiphenyl 200359 -651 -789 13849 22rsquo45rsquo-tetrachlorobiphenyl 202528 -657 -712 05553 22rsquo56rsquo-tetrachlorobiphenyl 203887 -708 -664 -04454 22rsquo66rsquo-tetrachlorobiphenyl 204529 -721 -641 -08061 2345-tetrachlorobiphenyl 202582 -716 -710 -00670 23rsquo4rsquo5-tetrachlorobiphenyl 201802 -725 -738 01382 22rsquo33rsquo4-pentachlorobiphenyl 201671 -705 -743 038116 23456-pentachlorobiphenyl 202877 -792 -700 -092134 22rsquo33rsquo56-hexachlorobiphenyl 199706 -860 -812 -048136 22rsquo33rsquo66rsquo-hexachlorobiphenyl 200858 -865 -772 -093141 22rsquo3455rsquo-hexachlorobiphenyl 200171 -768 -796 028153 22rsquo44rsquo55rsquo-hexachlorobiphenyl 198188 -856 -866 010155 22rsquo44rsquo66rsquo-hexachlorobiphenyl 199796 -871 -809 -062156 233rsquo44rsquo5-hexachlorobiphenyl 198728 -782 -847 065158 233rsquo44rsquo6-hexachlorobiphenyl 198806 -766 -844 078171 22rsquo33rsquo44rsquo6-heptachlorobiphenyl 199498 -830 -820 -010185 22rsquo3455rsquo6-heptachlorobiphenyl 200941 -846 -769 -077194 22rsquo33rsquo44rsquo55rsquo-octachlorobiphenyl 197067 -916 -906 -010206 22rsquo33rsquo44rsquo55rsquo6-nonachlorobiphenyl 193384 -1026 -1037 011
Average absolute deviation = 040
Table 11b Modeling of the PCBs solubility with Eq (8) based on D(ao1EC) - test set
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522 EA Castro et al Central European Journal of Chemistry 2(3) 2004 500ndash523
n Molecule D(aNNC) log Sw Eq (9) Residue
- biphenyl 56206 -431 -433 0023 4-monochlorobiphenyl 55669 -520 -523 0038 24rsquo-dichlorobiphenyl 55179 -528 -604 07611 33rsquo-dichlorobiphenyl 55179 -580 -604 02412 34-dichlorobiphenyl 55179 -639 -604 -03515 44rsquo-dichlorobiphenyl 55179 -656 -604 -05218 22rsquo5-trichlorobiphenyl 54920 -602 -647 04531 24rsquo5-trichlorobiphenyl 54920 -625 -647 02237 344rsquo-trichlorobiphenyl 54920 -706 -647 -05944 22rsquo35rsquo-tetrachlorobiphenyl 54370 -647 -738 09152 22rsquo55rsquo-tetrachlorobiphenyl 54370 -700 -738 03866 23rsquo44rsquo-tetrachlorobiphenyl 54370 -668 -738 07075 244rsquo6-tetrachlorobiphenyl 54370 -694 -738 04477 33rsquo44rsquo-tetrachlorobiphenyl 54370 -853 -738 -11580 33rsquo55rsquo-tetrachlorobiphenyl 54370 -854 -738 -11683 22rsquo33rsquo5-pentachlorobiphenyl 54359 -696 -740 04486 22rsquo345-pentachlorobiphenyl 54359 -721 -740 01987 22rsquo345rsquo-pentachlorobiphenyl 54359 -791 -740 -05188 22rsquo346-pentachlorobiphenyl 54359 -743 -740 -003101 22rsquo455rsquo-pentachlorobiphenyl 54359 -733 -740 007104 22rsquo466rsquo-pentachlorobiphenyl 54359 -732 -740 008118 23rsquo44rsquo5-pentachlorobiphenyl 54359 -739 -740 001128 22rsquo33rsquo44rsquo-hexachlorobiphenyl 53860 -901 -823 -078129 22rsquo33rsquo45-hexachlorobiphenyl 53860 -807 -823 016138 22rsquo344rsquo5rsquo-hexachlorobiphenyl 53860 -832 -823 -009151 22rsquo355rsquo6-hexachlorobiphenyl 53860 -742 -823 081183 22rsquo344rsquo5rsquo6-heptachlorobiphenyl 53719 -792 -846 054187 22rsquo34rsquo55rsquo6-heptachlorobiphenyl 53719 -894 -846 -048202 22rsquo33rsquo55rsquo66rsquo-octachlorobiphenyl 53289 -915 -917 002208 22rsquo33rsquo455rsquo66rsquo-nonachlorobiphenyl 52524 -1041 -1044 003209 decachlorobiphenyl 51801 -1162 -1164 002
Average absolute deviation = 039
Table 12a Model of the PCBs solubility with Eq (9) based on D(aNNC) - training set
UnauthenticatedDownload Date | 82319 947 PM
EA Castro et al Central European Journal of Chemistry 2(3) 2004 500ndash523 523
n Molecule D(aNNC) log Sw Eq (9) Residue
1 2-monochlorobiphenyl 55669 -454 -523 0694 22rsquo-dichlorobiphenyl 55179 -527 -604 07710 26-dichlorobiphenyl 55179 -521 -604 08322 234rsquo-trichlorobiphenyl 54920 -626 -647 02124 236-trichlorobiphenyl 54920 -629 -647 01826 23rsquo5-trichlorobiphenyl 54920 -601 -647 04628 244rsquo-trichlorobiphenyl 54920 -621 -647 02629 245-trichlorobiphenyl 54920 -627 -647 02030 246-trichlorobiphenyl 54920 -614 -647 03333 2rsquo34-trichlorobiphenyl 54920 -629 -647 01840 22rsquo33rsquo-tetrachlorobiphenyl 54370 -728 -738 01047 22rsquo44rsquo-tetrachlorobiphenyl 54370 -651 -738 08749 22rsquo45rsquo-tetrachlorobiphenyl 54370 -657 -738 08153 22rsquo56rsquo-tetrachlorobiphenyl 54370 -708 -738 03054 22rsquo66rsquo-tetrachlorobiphenyl 54370 -721 -738 01761 2345-tetrachlorobiphenyl 54370 -716 -738 02270 23rsquo4rsquo5-tetrachlorobiphenyl 54370 -725 -738 01382 22rsquo33rsquo4-pentachlorobiphenyl 54359 -705 -740 035116 23456-pentachlorobiphenyl 54359 -792 -740 -052134 22rsquo33rsquo56-hexachlorobiphenyl 53860 -860 -823 -037136 22rsquo33rsquo66rsquo-hexachlorobiphenyl 53860 -865 -823 -042141 22rsquo3455rsquo-hexachlorobiphenyl 53860 -768 -823 055153 22rsquo44rsquo55rsquo-hexachlorobiphenyl 53860 -856 -823 -033155 22rsquo44rsquo66rsquo-hexachlorobiphenyl 53860 -871 -823 -048156 233rsquo44rsquo5-hexachlorobiphenyl 53860 -782 -823 041158 233rsquo44rsquo6-hexachlorobiphenyl 53860 -766 -823 057171 22rsquo33rsquo44rsquo6-heptachlorobiphenyl 53719 -830 -846 016185 22rsquo3455rsquo6-heptachlorobiphenyl 53719 -846 -846 000194 22rsquo33rsquo44rsquo55rsquo-octachlorobiphenyl 53289 -916 -917 001206 22rsquo33rsquo44rsquo55rsquo6-nonachlorobiphenyl 52524 -1026 -1044 018
Average absolute deviation = 037
Table 12b Model of the PCBs solubility with Eq (9) based on D(aNNC) - test set
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EA Castro et al Central European Journal of Chemistry 2(3) 2004 500ndash523 513
Probe 1 Probe 2 Probe 3
Correlation weights of the ak values
H 1440 1230 0975
C 1076 0974 1113
Cl 0953 1128 1100
Correlation weights of the NNC values
0110 1353 0926 0929
0320 1188 1025 0988
0321 1067 1051 1200
0330 1663 0760 1051
Correlation weights of the NCl values
H000 1368 0963 0997
H001 1197 0926 0974
H002 1073 0900 0950
H003 1180 0950 0975
H004 0996 0900 0938
H005 1351 1025 1025
H006 1218 0999 1000
H007 1443 1073 1050
H008 1379 1071 1037
H009 0980 0964 0950
H010 0623 0855 0878
Table 7 Correlation weights for the calculation of D(aNNC)
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514 EA Castro et al Central European Journal of Chemistry 2(3) 2004 500ndash523
n() Molecule D(a0EC) log Sw Eq (5) Residue
- biphenyl 119473 -431 -429 -0023 4-monochlorobiphenyl 119128 -520 -519 -0018 24rsquo-dichlorobiphenyl 118818 -528 -599 07111 33rsquo-dichlorobiphenyl 118818 -580 -599 01912 34-dichlorobiphenyl 118818 -639 -599 -04015 44rsquo-dichlorobiphenyl 118818 -656 -599 -05718 22rsquo5-trichlorobiphenyl 118654 -602 -642 04031 24rsquo5-trichlorobiphenyl 118654 -625 -642 01737 344rsquo-trichlorobiphenyl 118654 -706 -642 -06444 22rsquo35rsquo-tetrachlorobiphenyl 118295 -647 -735 08852 22rsquo55rsquo-tetrachlorobiphenyl 118295 -700 -735 03566 23rsquo44rsquo-tetrachlorobiphenyl 118295 -668 -735 06775 244rsquo6-tetrachlorobiphenyl 118295 -694 -735 04177 33rsquo44rsquo-tetrachlorobiphenyl 118295 -853 -735 -11880 33rsquo55rsquo-tetrachlorobiphenyl 118295 -854 -735 -11983 22rsquo33rsquo5-pentachlorobiphenyl 118300 -696 -734 03886 22rsquo345-pentachlorobiphenyl 118300 -721 -734 01387 22rsquo345rsquo-pentachlorobiphenyl 118300 -791 -734 -05788 22rsquo346-pentachlorobiphenyl 118300 -743 -734 -009101 22rsquo455rsquo-pentachlorobiphenyl 118300 -733 -734 001104 22rsquo466rsquo-pentachlorobiphenyl 118300 -732 -734 002118 23rsquo44rsquo5-pentachlorobiphenyl 118300 -739 -734 -005128 22rsquo33rsquo44rsquo-hexachlorobiphenyl 117976 -901 -818 -083129 22rsquo33rsquo45-hexachlorobiphenyl 117976 -807 -818 011138 22rsquo344rsquo5rsquo-hexachlorobiphenyl 117976 -832 -818 -014151 22rsquo355rsquo6-hexachlorobiphenyl 117976 -742 -818 076183 22rsquo344rsquo5rsquo6-heptachlorobiphenyl 117893 -792 -840 048187 22rsquo34rsquo55rsquo6-heptachlorobiphenyl 117893 -894 -840 -054202 22rsquo33rsquo55rsquo66rsquo-octachlorobiphenyl 117608 -915 -914 -001208 22rsquo33rsquo455rsquo66rsquo-nonachlorobiphenyl 117124 -1041 -1040 -001209 decachlorobiphenyl 116657 -1162 -1161 -001
Average absolute deviation = 038() IUPAC no
Table 8a Modeling of the PCBs solubility with Eq (5) based on D(a0EC) - training set
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EA Castro et al Central European Journal of Chemistry 2(3) 2004 500ndash523 515
n Molecule D(a0EC) log Sw Eq (5) Residue
1 2-monochlorobiphenyl 119128 -454 -519 0654 22rsquo-dichlorobiphenyl 118818 -527 -599 07210 26-dichlorobiphenyl 118818 -521 -599 07822 234rsquo-trichlorobiphenyl 118654 -626 -642 01624 236-trichlorobiphenyl 118654 -629 -642 01326 23rsquo5-trichlorobiphenyl 118654 -601 -642 04128 244rsquo-trichlorobiphenyl 118654 -621 -642 02129 245-trichlorobiphenyl 118654 -627 -642 01530 246-trichlorobiphenyl 118654 -614 -642 02833 2rsquo34-trichlorobiphenyl 118654 -629 -642 01340 22rsquo33rsquo-tetrachlorobiphenyl 118295 -728 -735 00747 22rsquo44rsquo-tetrachlorobiphenyl 118295 -651 -735 08449 22rsquo45rsquo-tetrachlorobiphenyl 118295 -657 -735 07853 22rsquo56rsquo-tetrachlorobiphenyl 118295 -708 -735 02754 22rsquo66rsquo-tetrachlorobiphenyl 118295 -721 -735 01461 2345-tetrachlorobiphenyl 118295 -716 -735 01970 23rsquo4rsquo5-tetrachlorobiphenyl 118295 -725 -735 01082 22rsquo33rsquo4-pentachlorobipheny 118300 -705 -734 029116 23456-pentachlorobiphenyl 118300 -792 -734 -058134 22rsquo33rsquo56-hexachlorobiphenyl 117976 -860 -818 -042136 22rsquo33rsquo66rsquo-hexachlorobiphenyl 117976 -865 -818 -047141 22rsquo3455rsquo-hexachlorobiphenyl 117976 -768 -818 050153 22rsquo44rsquo55rsquo-hexachlorobiphenyl 117976 -856 -818 -038155 22rsquo44rsquo66rsquo-hexachlorobiphenyl 117976 -871 -818 -053156 233rsquo44rsquo5-hexachlorobiphenyl 117976 -782 -818 036158 233rsquo44rsquo6-hexachlorobiphenyl 117976 -766 -818 052171 22rsquo33rsquo44rsquo6-heptachlorobiphenyl 117893 -830 -840 010185 22rsquo3455rsquo6-heptachlorobiphenyl 117893 -846 -840 -006194 22rsquo33rsquo44rsquo55rsquo-octachlorobiphenyl 117608 -916 -914 -002206 22rsquo33rsquo44rsquo55rsquo6-nonachlorobiphenyl 117124 -1026 -1040 014
Average absolute deviation = 035
Table 8b Modeling of the PCBs solubility with Eq (5) based on D(a0EC) - test set
UnauthenticatedDownload Date | 82319 947 PM
516 EA Castro et al Central European Journal of Chemistry 2(3) 2004 500ndash523
n Molecule D(a1EC) log Sw Eq (6) Residue
- biphenyl 65891 -431 -428 -0033 4-monochlorobiphenyl 65406 -520 -519 -0018 24rsquo-dichlorobiphenyl 64978 -528 -599 07111 33rsquo-dichlorobiphenyl 64978 -580 -599 01912 34-dichlorobiphenyl 64978 -639 -599 -04015 44rsquo-dichlorobiphenyl 64978 -656 -599 -04318 22rsquo5-trichlorobiphenyl 64748 -602 -642 04031 24rsquo5-trichlorobiphenyl 64748 -625 -642 01737 344rsquo-trichlorobiphenyl 64748 -706 -642 -06444 22rsquo35rsquo-tetrachlorobiphenyl 64261 -647 -733 08652 22rsquo55rsquo-tetrachlorobiphenyl 64261 -700 -733 03366 23rsquo44rsquo-tetrachlorobiphenyl 64261 -668 -733 06575 244rsquo6-tetrachlorobiphenyl 64261 -694 -733 03977 33rsquo44rsquo-tetrachlorobiphenyl 64261 -853 -733 -12080 33rsquo55rsquo-tetrachlorobiphenyl 64261 -854 -733 -12183 22rsquo33rsquo5-pentachlorobiphenyl 64258 -696 -734 03886 22rsquo345-pentachlorobiphenyl 64258 -721 -734 01387 22rsquo345rsquo-pentachlorobiphenyl 64258 -791 -734 -05788 22rsquo346-pentachlorobiphenyl 64258 -743 -734 -009101 22rsquo455rsquo-pentachlorobiphenyl 64258 -733 -734 001104 22rsquo466rsquo-pentachlorobiphenyl 64258 -732 -734 002118 23rsquo44rsquo5-pentachlorobiphenyl 64258 -739 -734 -005128 22rsquo33rsquo44rsquo-hexachlorobiphenyl 63802 -901 -819 -082129 22rsquo33rsquo45-hexachlorobiphenyl 63802 -807 -819 012138 22rsquo344rsquo5rsquo-hexachlorobiphenyl 63802 -832 -819 -013151 22rsquo355rsquo6-hexachlorobiphenyl 63802 -742 -819 077183 22rsquo344rsquo5rsquo6-heptachlorobiphenyl 63682 -792 -842 050187 22rsquo34rsquo55rsquo6-heptachlorobiphenyl 63682 -894 -842 -052202 22rsquo33rsquo55rsquo66rsquo-octachlorobiphenyl 63295 -915 -914 -001208 22rsquo33rsquo455rsquo66rsquo-nonachlorobiphenyl 62630 -1041 -1038 -003209 decachlorobiphenyl 61980 -1162 -1160 -002
Average absolute deviation = 038
Table 9a Modeling of the PCBs solubility with Eq (6) based on D(a1EC) - training set
UnauthenticatedDownload Date | 82319 947 PM
EA Castro et al Central European Journal of Chemistry 2(3) 2004 500ndash523 517
n Molecule D(a1EC) log Sw Eq (6) Residue
1 2-monochlorobiphenyl 65406 -454 -519 0654 22rsquo-dichlorobiphenyl 64978 -527 -599 07210 26-dichlorobiphenyl 64978 -521 -599 07822 234rsquo-trichlorobiphenyl 64748 -626 -642 01624 236-trichlorobiphenyl 64748 -629 -642 01326 23rsquo5-trichlorobiphenyl 64748 -601 -642 04128 244rsquo-trichlorobiphenyl 64748 -621 -642 02129 245-trichlorobiphenyl 64748 -627 -642 01530 246-trichlorobiphenyl 64748 -614 -642 02833 2rsquo34-trichlorobiphenyl 64748 -629 -642 01340 22rsquo33rsquo-tetrachlorobiphenyl 64261 -728 -733 00547 22rsquo44rsquo-tetrachlorobiphenyl 64261 -651 -733 08249 22rsquo45rsquo-tetrachlorobiphenyl 64261 -657 -733 07653 22rsquo56rsquo-tetrachlorobiphenyl 64261 -708 -733 02554 22rsquo66rsquo-tetrachlorobiphenyl 64261 -721 -733 01261 2345-tetrachlorobiphenyl 64261 -716 -733 01770 23rsquo4rsquo5-tetrachlorobiphenyl 64261 -725 -734 00982 22rsquo33rsquo4-pentachlorobiphenyl 64258 -705 -734 029116 23456-pentachlorobiphenyl 64258 -792 -734 -058134 22rsquo33rsquo56-hexachlorobiphenyl 63802 -860 -819 -041136 22rsquo33rsquo66rsquo-hexachlorobiphenyl 63802 -865 -819 -046141 22rsquo3455rsquo-hexachlorobiphenyl 63802 -768 -819 051153 22rsquo44rsquo55rsquo-hexachlorobiphenyl 63802 -856 -819 -037155 22rsquo44rsquo66rsquo-hexachlorobiphenyl 63802 -871 -819 -052156 233rsquo44rsquo5-hexachlorobiphenyl 63802 -782 -819 037158 233rsquo44rsquo6-hexachlorobiphenyl 63802 -766 -819 053171 22rsquo33rsquo44rsquo6-heptachlorobiphenyl 63682 -830 -842 012185 22rsquo3455rsquo6-heptachlorobiphenyl 63682 -846 -842 -004194 22rsquo33rsquo44rsquo55rsquo-octachlorobiphenyl 63295 -916 -914 -002206 22rsquo33rsquo44rsquo55rsquo6-nonachlorobiphenyl 62630 -1026 -1038 012
Average absolute deviation = 033
Table 9b Modeling of the PCBs solubility with Eq (6) based on D(a1EC) - test set
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518 EA Castro et al Central European Journal of Chemistry 2(3) 2004 500ndash523
n Molecule D(ao0EC) log Sw Eq (7) Residue
- biphenyl 138911 -431 -431 0003 4-monochlorobiphenyl 137273 -520 -519 -0018 24rsquo-dichlorobiphenyl 135764 -528 -600 07211 33rsquo-dichlorobiphenyl 135764 -580 -600 02012 34-dichlorobiphenyl 135764 -639 -600 -03915 44rsquo-dichlorobiphenyl 135764 -656 -600 -05618 22rsquo5-trichlorobiphenyl 134963 -602 -643 04131 24rsquo5-trichlorobiphenyl 134963 -625 -643 01837 344rsquo-trichlorobiphenyl 134963 -706 -643 -06344 22rsquo35rsquo-tetrachlorobiphenyl 133260 -647 -735 08852 22rsquo55rsquo-tetrachlorobiphenyl 133260 -700 -735 03566 23rsquo44rsquo-tetrachlorobiphenyl 133260 -668 -735 06775 244rsquo6-tetrachlorobiphenyl 133260 -694 -735 04177 33rsquo44rsquo-tetrachlorobiphenyl 133260 -853 -735 -11880 33rsquo55rsquo-tetrachlorobiphenyl 133260 -854 -735 -11983 22rsquo33rsquo5-pentachlorobiphenyl 133252 -696 -735 03986 22rsquo345-pentachlorobiphenyl 133252 -721 -735 01487 22rsquo345rsquo-pentachlorobiphenyl 133252 -791 -735 -05688 22rsquo346-pentachlorobiphenyl 133252 -743 -735 -008101 22rsquo455rsquo-pentachlorobiphenyl 133252 -733 -735 002104 22rsquo466rsquo-pentachlorobiphenyl 133252 -732 -735 003118 23rsquo44rsquo5-pentachlorobiphenyl 133252 -739 -735 -004128 22rsquo33rsquo44rsquo-hexachlorobiphenyl 131692 -901 -819 -082129 22rsquo33rsquo45-hexachlorobiphenyl 131692 -807 -819 012138 22rsquo344rsquo5rsquo-hexachlorobiphenyl 131692 -832 -819 -013151 22rsquo355rsquo6-hexachlorobiphenyl 131692 -742 -819 077183 22rsquo344rsquo5rsquo6-heptachlorobiphenyl 131261 -792 -843 051187 22rsquo34rsquo55rsquo6-heptachlorobiphenyl 131261 -894 -843 -051202 22rsquo33rsquo55rsquo66rsquo-octachlorobiphenyl 129924 -915 -915 000208 22rsquo33rsquo455rsquo66rsquo-nonachlorobiphenyl 127599 -1041 -1040 -001209 decachlorobiphenyl 125352 -1162 -1161 -001
Average absolute deviation = 038
Table 10a Modeling of the PCBs solubility with Eq (7) based on D(ao0EC) - training set
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EA Castro et al Central European Journal of Chemistry 2(3) 2004 500ndash523 519
n Molecule D(ao0EC) log Sw Eq (7) Residue
1 2-monochlorobiphenyl 137273 -454 -519 0654 22rsquo-dichlorobiphenyl 135764 -527 -600 07310 26-dichlorobiphenyl 135764 -521 -600 07922 234rsquo-trichlorobiphenyl 134963 -626 -643 01724 236-trichlorobiphenyl 134963 -629 -643 01426 23rsquo5-trichlorobiphenyl 134963 -601 -643 04228 244rsquo-trichlorobiphenyl 134963 -621 -643 02229 245-trichlorobiphenyl 134963 -627 -643 01630 246-trichlorobiphenyl 134963 -614 -643 02933 2rsquo34-trichlorobiphenyl 134963 -629 -643 01440 22rsquo33rsquo-tetrachlorobiphenyl 133260 -728 -735 00747 22rsquo44rsquo-tetrachlorobiphenyl 133260 -651 -735 08449 22rsquo45rsquo-tetrachlorobiphenyl 133260 -657 -735 07853 22rsquo56rsquo-tetrachlorobiphenyl 133260 -708 -735 02754 22rsquo66rsquo-tetrachlorobiphenyl 133260 -721 -735 01461 2345-tetrachlorobiphenyl 133260 -716 -735 01970 23rsquo4rsquo5-tetrachlorobiphenyl 133260 -725 -735 01082 22rsquo33rsquo4-pentachlorobiphenyl 133252 -705 -735 030116 23456-pentachlorobiphenyl 133252 -792 -735 -057134 22rsquo33rsquo56-hexachlorobiphenyl 131692 -860 -819 -041136 22rsquo33rsquo66rsquo-hexachlorobiphenyl 131692 -865 -819 -046141 22rsquo3455rsquo-hexachlorobiphenyl 131692 -768 -819 051153 22rsquo44rsquo55rsquo-hexachlorobiphenyl 131692 -856 -819 -037155 22rsquo44rsquo66rsquo-hexachlorobiphenyl 131692 -871 -819 -052156 233rsquo44rsquo5-hexachlorobiphenyl 131692 -782 -819 037158 233rsquo44rsquo6-hexachlorobiphenyl 131692 -766 -819 053171 22rsquo33rsquo44rsquo6-heptachlorobiphenyl 131261 -830 -843 013185 22rsquo3455rsquo6-heptachlorobiphenyl 131261 -846 -843 -003194 22rsquo33rsquo44rsquo55rsquo-octachlorobiphenyl 129924 -916 -915 -001206 22rsquo33rsquo44rsquo55rsquo6-nonachlorobiphenyl 127599 -1026 -1040 014
Average absolute deviation = 035
Table 10b Modeling of the PCBs solubility with Eq (7) based on D(ao0EC) - test set
UnauthenticatedDownload Date | 82319 947 PM
520 EA Castro et al Central European Journal of Chemistry 2(3) 2004 500ndash523
n Molecule D(ao1EC) log Sw Eq(8) Residue
- biphenyl 210491 -431 -430 -0013 4-monochlorobiphenyl 207973 -520 -519 -0018 24rsquo-dichlorobiphenyl 206194 -528 -582 05411 33rsquo-dichlorobiphenyl 206185 -580 -583 00312 34-dichlorobiphenyl 205306 -639 -614 -02515 44rsquo-dichlorobiphenyl 205075 -656 -622 -03418 22rsquo5-trichlorobiphenyl 205681 -602 -601 -00131 24rsquo5-trichlorobiphenyl 204562 -625 -640 01537 344rsquo-trichlorobiphenyl 203119 -706 -691 -01544 22rsquo35rsquo-tetrachlorobiphenyl 202897 -647 -699 05252 22rsquo55rsquo-tetrachlorobiphenyl 203245 -700 -687 -01366 23rsquo44rsquo-tetrachlorobiphenyl 201085 -668 -764 09675 244rsquo6-tetrachlorobiphenyl 201889 -694 -735 04177 33rsquo44rsquo-tetrachlorobiphenyl 200359 -853 -789 -06480 33rsquo55rsquo-tetrachlorobiphenyl 201793 -854 -738 -1168 22rsquo33rsquo5-pentachlorobiphenyl 201662 -696 -743 04786 22rsquo345-pentachlorobiphenyl 202421 -721 -716 -00587 22rsquo345rsquo-pentachlorobiphenyl 202019 -791 -730 -06188 22rsquo346-pentachlorobiphenyl 202499 -743 -713 -030101 22rsquo455rsquo-pentachlorobiphenyl 201479 -733 -750 017104 22rsquo466rsquo-pentachlorobiphenyl 202925 -732 -698 -034118 23rsquo44rsquo5-pentachlorobiphenyl 200036 -739 -801 062128 22rsquo33rsquo44rsquo-hexachlorobiphenyl 199268 -901 -828 -073129 22rsquo33rsquo45-hexachlorobiphenyl 199823 -807 -808 001138 22rsquo344rsquo5rsquo-hexachlorobiphenyl 198728 -832 -847 015151 22rsquo355rsquo6-hexachlorobiphenyl 200054 -742 -800 058183 22rsquo344rsquo5rsquo6-heptachlorobiphenyl 198958 -792 -839 047187 22rsquo34rsquo55rsquo6-heptachlorobiphenyl 198763 -894 -846 -048202 22rsquo33rsquo55rsquo66rsquo-octachlorobiphenyl 196833 -915 -914 -001208 22rsquo33rsquo455rsquo66rsquo-nonachlorobiphenyl 193267 -1041 -1041 000209 decachlorobiphenyl 189910 -1162 -1160 -002
Average absolute deviation = 033
Table 11a Modeling of the PCBs solubility with Eq (8) based on D(ao1EC) - training set
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EA Castro et al Central European Journal of Chemistry 2(3) 2004 500ndash523 521
n Molecule D(ao1EC) log Sw Eq(8) Residue
1 2-monochlorobiphenyl 209092 -454 -480 0264 22rsquo-dichlorobiphenyl 207313 -527 -543 01610 26-dichlorobiphenyl 207391 -521 -540 01922 234rsquo-trichlorobiphenyl 204214 -626 -653 02724 236-trichlorobiphenyl 205411 -629 -610 -01926 23rsquo5-trichlorobiphenyl 205117 -601 -621 02028 244rsquo-trichlorobiphenyl 203845 -621 -666 04529 245-trichlorobiphenyl 204076 -627 -657 03030 246-trichlorobiphenyl 204880 -614 -629 01533 2rsquo34-trichlorobiphenyl 204238 -629 -652 02340 22rsquo33rsquo-tetrachlorobiphenyl 202549 -728 -712 -01647 22rsquo44rsquo-tetrachlorobiphenyl 200359 -651 -789 13849 22rsquo45rsquo-tetrachlorobiphenyl 202528 -657 -712 05553 22rsquo56rsquo-tetrachlorobiphenyl 203887 -708 -664 -04454 22rsquo66rsquo-tetrachlorobiphenyl 204529 -721 -641 -08061 2345-tetrachlorobiphenyl 202582 -716 -710 -00670 23rsquo4rsquo5-tetrachlorobiphenyl 201802 -725 -738 01382 22rsquo33rsquo4-pentachlorobiphenyl 201671 -705 -743 038116 23456-pentachlorobiphenyl 202877 -792 -700 -092134 22rsquo33rsquo56-hexachlorobiphenyl 199706 -860 -812 -048136 22rsquo33rsquo66rsquo-hexachlorobiphenyl 200858 -865 -772 -093141 22rsquo3455rsquo-hexachlorobiphenyl 200171 -768 -796 028153 22rsquo44rsquo55rsquo-hexachlorobiphenyl 198188 -856 -866 010155 22rsquo44rsquo66rsquo-hexachlorobiphenyl 199796 -871 -809 -062156 233rsquo44rsquo5-hexachlorobiphenyl 198728 -782 -847 065158 233rsquo44rsquo6-hexachlorobiphenyl 198806 -766 -844 078171 22rsquo33rsquo44rsquo6-heptachlorobiphenyl 199498 -830 -820 -010185 22rsquo3455rsquo6-heptachlorobiphenyl 200941 -846 -769 -077194 22rsquo33rsquo44rsquo55rsquo-octachlorobiphenyl 197067 -916 -906 -010206 22rsquo33rsquo44rsquo55rsquo6-nonachlorobiphenyl 193384 -1026 -1037 011
Average absolute deviation = 040
Table 11b Modeling of the PCBs solubility with Eq (8) based on D(ao1EC) - test set
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522 EA Castro et al Central European Journal of Chemistry 2(3) 2004 500ndash523
n Molecule D(aNNC) log Sw Eq (9) Residue
- biphenyl 56206 -431 -433 0023 4-monochlorobiphenyl 55669 -520 -523 0038 24rsquo-dichlorobiphenyl 55179 -528 -604 07611 33rsquo-dichlorobiphenyl 55179 -580 -604 02412 34-dichlorobiphenyl 55179 -639 -604 -03515 44rsquo-dichlorobiphenyl 55179 -656 -604 -05218 22rsquo5-trichlorobiphenyl 54920 -602 -647 04531 24rsquo5-trichlorobiphenyl 54920 -625 -647 02237 344rsquo-trichlorobiphenyl 54920 -706 -647 -05944 22rsquo35rsquo-tetrachlorobiphenyl 54370 -647 -738 09152 22rsquo55rsquo-tetrachlorobiphenyl 54370 -700 -738 03866 23rsquo44rsquo-tetrachlorobiphenyl 54370 -668 -738 07075 244rsquo6-tetrachlorobiphenyl 54370 -694 -738 04477 33rsquo44rsquo-tetrachlorobiphenyl 54370 -853 -738 -11580 33rsquo55rsquo-tetrachlorobiphenyl 54370 -854 -738 -11683 22rsquo33rsquo5-pentachlorobiphenyl 54359 -696 -740 04486 22rsquo345-pentachlorobiphenyl 54359 -721 -740 01987 22rsquo345rsquo-pentachlorobiphenyl 54359 -791 -740 -05188 22rsquo346-pentachlorobiphenyl 54359 -743 -740 -003101 22rsquo455rsquo-pentachlorobiphenyl 54359 -733 -740 007104 22rsquo466rsquo-pentachlorobiphenyl 54359 -732 -740 008118 23rsquo44rsquo5-pentachlorobiphenyl 54359 -739 -740 001128 22rsquo33rsquo44rsquo-hexachlorobiphenyl 53860 -901 -823 -078129 22rsquo33rsquo45-hexachlorobiphenyl 53860 -807 -823 016138 22rsquo344rsquo5rsquo-hexachlorobiphenyl 53860 -832 -823 -009151 22rsquo355rsquo6-hexachlorobiphenyl 53860 -742 -823 081183 22rsquo344rsquo5rsquo6-heptachlorobiphenyl 53719 -792 -846 054187 22rsquo34rsquo55rsquo6-heptachlorobiphenyl 53719 -894 -846 -048202 22rsquo33rsquo55rsquo66rsquo-octachlorobiphenyl 53289 -915 -917 002208 22rsquo33rsquo455rsquo66rsquo-nonachlorobiphenyl 52524 -1041 -1044 003209 decachlorobiphenyl 51801 -1162 -1164 002
Average absolute deviation = 039
Table 12a Model of the PCBs solubility with Eq (9) based on D(aNNC) - training set
UnauthenticatedDownload Date | 82319 947 PM
EA Castro et al Central European Journal of Chemistry 2(3) 2004 500ndash523 523
n Molecule D(aNNC) log Sw Eq (9) Residue
1 2-monochlorobiphenyl 55669 -454 -523 0694 22rsquo-dichlorobiphenyl 55179 -527 -604 07710 26-dichlorobiphenyl 55179 -521 -604 08322 234rsquo-trichlorobiphenyl 54920 -626 -647 02124 236-trichlorobiphenyl 54920 -629 -647 01826 23rsquo5-trichlorobiphenyl 54920 -601 -647 04628 244rsquo-trichlorobiphenyl 54920 -621 -647 02629 245-trichlorobiphenyl 54920 -627 -647 02030 246-trichlorobiphenyl 54920 -614 -647 03333 2rsquo34-trichlorobiphenyl 54920 -629 -647 01840 22rsquo33rsquo-tetrachlorobiphenyl 54370 -728 -738 01047 22rsquo44rsquo-tetrachlorobiphenyl 54370 -651 -738 08749 22rsquo45rsquo-tetrachlorobiphenyl 54370 -657 -738 08153 22rsquo56rsquo-tetrachlorobiphenyl 54370 -708 -738 03054 22rsquo66rsquo-tetrachlorobiphenyl 54370 -721 -738 01761 2345-tetrachlorobiphenyl 54370 -716 -738 02270 23rsquo4rsquo5-tetrachlorobiphenyl 54370 -725 -738 01382 22rsquo33rsquo4-pentachlorobiphenyl 54359 -705 -740 035116 23456-pentachlorobiphenyl 54359 -792 -740 -052134 22rsquo33rsquo56-hexachlorobiphenyl 53860 -860 -823 -037136 22rsquo33rsquo66rsquo-hexachlorobiphenyl 53860 -865 -823 -042141 22rsquo3455rsquo-hexachlorobiphenyl 53860 -768 -823 055153 22rsquo44rsquo55rsquo-hexachlorobiphenyl 53860 -856 -823 -033155 22rsquo44rsquo66rsquo-hexachlorobiphenyl 53860 -871 -823 -048156 233rsquo44rsquo5-hexachlorobiphenyl 53860 -782 -823 041158 233rsquo44rsquo6-hexachlorobiphenyl 53860 -766 -823 057171 22rsquo33rsquo44rsquo6-heptachlorobiphenyl 53719 -830 -846 016185 22rsquo3455rsquo6-heptachlorobiphenyl 53719 -846 -846 000194 22rsquo33rsquo44rsquo55rsquo-octachlorobiphenyl 53289 -916 -917 001206 22rsquo33rsquo44rsquo55rsquo6-nonachlorobiphenyl 52524 -1026 -1044 018
Average absolute deviation = 037
Table 12b Model of the PCBs solubility with Eq (9) based on D(aNNC) - test set
UnauthenticatedDownload Date | 82319 947 PM
514 EA Castro et al Central European Journal of Chemistry 2(3) 2004 500ndash523
n() Molecule D(a0EC) log Sw Eq (5) Residue
- biphenyl 119473 -431 -429 -0023 4-monochlorobiphenyl 119128 -520 -519 -0018 24rsquo-dichlorobiphenyl 118818 -528 -599 07111 33rsquo-dichlorobiphenyl 118818 -580 -599 01912 34-dichlorobiphenyl 118818 -639 -599 -04015 44rsquo-dichlorobiphenyl 118818 -656 -599 -05718 22rsquo5-trichlorobiphenyl 118654 -602 -642 04031 24rsquo5-trichlorobiphenyl 118654 -625 -642 01737 344rsquo-trichlorobiphenyl 118654 -706 -642 -06444 22rsquo35rsquo-tetrachlorobiphenyl 118295 -647 -735 08852 22rsquo55rsquo-tetrachlorobiphenyl 118295 -700 -735 03566 23rsquo44rsquo-tetrachlorobiphenyl 118295 -668 -735 06775 244rsquo6-tetrachlorobiphenyl 118295 -694 -735 04177 33rsquo44rsquo-tetrachlorobiphenyl 118295 -853 -735 -11880 33rsquo55rsquo-tetrachlorobiphenyl 118295 -854 -735 -11983 22rsquo33rsquo5-pentachlorobiphenyl 118300 -696 -734 03886 22rsquo345-pentachlorobiphenyl 118300 -721 -734 01387 22rsquo345rsquo-pentachlorobiphenyl 118300 -791 -734 -05788 22rsquo346-pentachlorobiphenyl 118300 -743 -734 -009101 22rsquo455rsquo-pentachlorobiphenyl 118300 -733 -734 001104 22rsquo466rsquo-pentachlorobiphenyl 118300 -732 -734 002118 23rsquo44rsquo5-pentachlorobiphenyl 118300 -739 -734 -005128 22rsquo33rsquo44rsquo-hexachlorobiphenyl 117976 -901 -818 -083129 22rsquo33rsquo45-hexachlorobiphenyl 117976 -807 -818 011138 22rsquo344rsquo5rsquo-hexachlorobiphenyl 117976 -832 -818 -014151 22rsquo355rsquo6-hexachlorobiphenyl 117976 -742 -818 076183 22rsquo344rsquo5rsquo6-heptachlorobiphenyl 117893 -792 -840 048187 22rsquo34rsquo55rsquo6-heptachlorobiphenyl 117893 -894 -840 -054202 22rsquo33rsquo55rsquo66rsquo-octachlorobiphenyl 117608 -915 -914 -001208 22rsquo33rsquo455rsquo66rsquo-nonachlorobiphenyl 117124 -1041 -1040 -001209 decachlorobiphenyl 116657 -1162 -1161 -001
Average absolute deviation = 038() IUPAC no
Table 8a Modeling of the PCBs solubility with Eq (5) based on D(a0EC) - training set
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EA Castro et al Central European Journal of Chemistry 2(3) 2004 500ndash523 515
n Molecule D(a0EC) log Sw Eq (5) Residue
1 2-monochlorobiphenyl 119128 -454 -519 0654 22rsquo-dichlorobiphenyl 118818 -527 -599 07210 26-dichlorobiphenyl 118818 -521 -599 07822 234rsquo-trichlorobiphenyl 118654 -626 -642 01624 236-trichlorobiphenyl 118654 -629 -642 01326 23rsquo5-trichlorobiphenyl 118654 -601 -642 04128 244rsquo-trichlorobiphenyl 118654 -621 -642 02129 245-trichlorobiphenyl 118654 -627 -642 01530 246-trichlorobiphenyl 118654 -614 -642 02833 2rsquo34-trichlorobiphenyl 118654 -629 -642 01340 22rsquo33rsquo-tetrachlorobiphenyl 118295 -728 -735 00747 22rsquo44rsquo-tetrachlorobiphenyl 118295 -651 -735 08449 22rsquo45rsquo-tetrachlorobiphenyl 118295 -657 -735 07853 22rsquo56rsquo-tetrachlorobiphenyl 118295 -708 -735 02754 22rsquo66rsquo-tetrachlorobiphenyl 118295 -721 -735 01461 2345-tetrachlorobiphenyl 118295 -716 -735 01970 23rsquo4rsquo5-tetrachlorobiphenyl 118295 -725 -735 01082 22rsquo33rsquo4-pentachlorobipheny 118300 -705 -734 029116 23456-pentachlorobiphenyl 118300 -792 -734 -058134 22rsquo33rsquo56-hexachlorobiphenyl 117976 -860 -818 -042136 22rsquo33rsquo66rsquo-hexachlorobiphenyl 117976 -865 -818 -047141 22rsquo3455rsquo-hexachlorobiphenyl 117976 -768 -818 050153 22rsquo44rsquo55rsquo-hexachlorobiphenyl 117976 -856 -818 -038155 22rsquo44rsquo66rsquo-hexachlorobiphenyl 117976 -871 -818 -053156 233rsquo44rsquo5-hexachlorobiphenyl 117976 -782 -818 036158 233rsquo44rsquo6-hexachlorobiphenyl 117976 -766 -818 052171 22rsquo33rsquo44rsquo6-heptachlorobiphenyl 117893 -830 -840 010185 22rsquo3455rsquo6-heptachlorobiphenyl 117893 -846 -840 -006194 22rsquo33rsquo44rsquo55rsquo-octachlorobiphenyl 117608 -916 -914 -002206 22rsquo33rsquo44rsquo55rsquo6-nonachlorobiphenyl 117124 -1026 -1040 014
Average absolute deviation = 035
Table 8b Modeling of the PCBs solubility with Eq (5) based on D(a0EC) - test set
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516 EA Castro et al Central European Journal of Chemistry 2(3) 2004 500ndash523
n Molecule D(a1EC) log Sw Eq (6) Residue
- biphenyl 65891 -431 -428 -0033 4-monochlorobiphenyl 65406 -520 -519 -0018 24rsquo-dichlorobiphenyl 64978 -528 -599 07111 33rsquo-dichlorobiphenyl 64978 -580 -599 01912 34-dichlorobiphenyl 64978 -639 -599 -04015 44rsquo-dichlorobiphenyl 64978 -656 -599 -04318 22rsquo5-trichlorobiphenyl 64748 -602 -642 04031 24rsquo5-trichlorobiphenyl 64748 -625 -642 01737 344rsquo-trichlorobiphenyl 64748 -706 -642 -06444 22rsquo35rsquo-tetrachlorobiphenyl 64261 -647 -733 08652 22rsquo55rsquo-tetrachlorobiphenyl 64261 -700 -733 03366 23rsquo44rsquo-tetrachlorobiphenyl 64261 -668 -733 06575 244rsquo6-tetrachlorobiphenyl 64261 -694 -733 03977 33rsquo44rsquo-tetrachlorobiphenyl 64261 -853 -733 -12080 33rsquo55rsquo-tetrachlorobiphenyl 64261 -854 -733 -12183 22rsquo33rsquo5-pentachlorobiphenyl 64258 -696 -734 03886 22rsquo345-pentachlorobiphenyl 64258 -721 -734 01387 22rsquo345rsquo-pentachlorobiphenyl 64258 -791 -734 -05788 22rsquo346-pentachlorobiphenyl 64258 -743 -734 -009101 22rsquo455rsquo-pentachlorobiphenyl 64258 -733 -734 001104 22rsquo466rsquo-pentachlorobiphenyl 64258 -732 -734 002118 23rsquo44rsquo5-pentachlorobiphenyl 64258 -739 -734 -005128 22rsquo33rsquo44rsquo-hexachlorobiphenyl 63802 -901 -819 -082129 22rsquo33rsquo45-hexachlorobiphenyl 63802 -807 -819 012138 22rsquo344rsquo5rsquo-hexachlorobiphenyl 63802 -832 -819 -013151 22rsquo355rsquo6-hexachlorobiphenyl 63802 -742 -819 077183 22rsquo344rsquo5rsquo6-heptachlorobiphenyl 63682 -792 -842 050187 22rsquo34rsquo55rsquo6-heptachlorobiphenyl 63682 -894 -842 -052202 22rsquo33rsquo55rsquo66rsquo-octachlorobiphenyl 63295 -915 -914 -001208 22rsquo33rsquo455rsquo66rsquo-nonachlorobiphenyl 62630 -1041 -1038 -003209 decachlorobiphenyl 61980 -1162 -1160 -002
Average absolute deviation = 038
Table 9a Modeling of the PCBs solubility with Eq (6) based on D(a1EC) - training set
UnauthenticatedDownload Date | 82319 947 PM
EA Castro et al Central European Journal of Chemistry 2(3) 2004 500ndash523 517
n Molecule D(a1EC) log Sw Eq (6) Residue
1 2-monochlorobiphenyl 65406 -454 -519 0654 22rsquo-dichlorobiphenyl 64978 -527 -599 07210 26-dichlorobiphenyl 64978 -521 -599 07822 234rsquo-trichlorobiphenyl 64748 -626 -642 01624 236-trichlorobiphenyl 64748 -629 -642 01326 23rsquo5-trichlorobiphenyl 64748 -601 -642 04128 244rsquo-trichlorobiphenyl 64748 -621 -642 02129 245-trichlorobiphenyl 64748 -627 -642 01530 246-trichlorobiphenyl 64748 -614 -642 02833 2rsquo34-trichlorobiphenyl 64748 -629 -642 01340 22rsquo33rsquo-tetrachlorobiphenyl 64261 -728 -733 00547 22rsquo44rsquo-tetrachlorobiphenyl 64261 -651 -733 08249 22rsquo45rsquo-tetrachlorobiphenyl 64261 -657 -733 07653 22rsquo56rsquo-tetrachlorobiphenyl 64261 -708 -733 02554 22rsquo66rsquo-tetrachlorobiphenyl 64261 -721 -733 01261 2345-tetrachlorobiphenyl 64261 -716 -733 01770 23rsquo4rsquo5-tetrachlorobiphenyl 64261 -725 -734 00982 22rsquo33rsquo4-pentachlorobiphenyl 64258 -705 -734 029116 23456-pentachlorobiphenyl 64258 -792 -734 -058134 22rsquo33rsquo56-hexachlorobiphenyl 63802 -860 -819 -041136 22rsquo33rsquo66rsquo-hexachlorobiphenyl 63802 -865 -819 -046141 22rsquo3455rsquo-hexachlorobiphenyl 63802 -768 -819 051153 22rsquo44rsquo55rsquo-hexachlorobiphenyl 63802 -856 -819 -037155 22rsquo44rsquo66rsquo-hexachlorobiphenyl 63802 -871 -819 -052156 233rsquo44rsquo5-hexachlorobiphenyl 63802 -782 -819 037158 233rsquo44rsquo6-hexachlorobiphenyl 63802 -766 -819 053171 22rsquo33rsquo44rsquo6-heptachlorobiphenyl 63682 -830 -842 012185 22rsquo3455rsquo6-heptachlorobiphenyl 63682 -846 -842 -004194 22rsquo33rsquo44rsquo55rsquo-octachlorobiphenyl 63295 -916 -914 -002206 22rsquo33rsquo44rsquo55rsquo6-nonachlorobiphenyl 62630 -1026 -1038 012
Average absolute deviation = 033
Table 9b Modeling of the PCBs solubility with Eq (6) based on D(a1EC) - test set
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518 EA Castro et al Central European Journal of Chemistry 2(3) 2004 500ndash523
n Molecule D(ao0EC) log Sw Eq (7) Residue
- biphenyl 138911 -431 -431 0003 4-monochlorobiphenyl 137273 -520 -519 -0018 24rsquo-dichlorobiphenyl 135764 -528 -600 07211 33rsquo-dichlorobiphenyl 135764 -580 -600 02012 34-dichlorobiphenyl 135764 -639 -600 -03915 44rsquo-dichlorobiphenyl 135764 -656 -600 -05618 22rsquo5-trichlorobiphenyl 134963 -602 -643 04131 24rsquo5-trichlorobiphenyl 134963 -625 -643 01837 344rsquo-trichlorobiphenyl 134963 -706 -643 -06344 22rsquo35rsquo-tetrachlorobiphenyl 133260 -647 -735 08852 22rsquo55rsquo-tetrachlorobiphenyl 133260 -700 -735 03566 23rsquo44rsquo-tetrachlorobiphenyl 133260 -668 -735 06775 244rsquo6-tetrachlorobiphenyl 133260 -694 -735 04177 33rsquo44rsquo-tetrachlorobiphenyl 133260 -853 -735 -11880 33rsquo55rsquo-tetrachlorobiphenyl 133260 -854 -735 -11983 22rsquo33rsquo5-pentachlorobiphenyl 133252 -696 -735 03986 22rsquo345-pentachlorobiphenyl 133252 -721 -735 01487 22rsquo345rsquo-pentachlorobiphenyl 133252 -791 -735 -05688 22rsquo346-pentachlorobiphenyl 133252 -743 -735 -008101 22rsquo455rsquo-pentachlorobiphenyl 133252 -733 -735 002104 22rsquo466rsquo-pentachlorobiphenyl 133252 -732 -735 003118 23rsquo44rsquo5-pentachlorobiphenyl 133252 -739 -735 -004128 22rsquo33rsquo44rsquo-hexachlorobiphenyl 131692 -901 -819 -082129 22rsquo33rsquo45-hexachlorobiphenyl 131692 -807 -819 012138 22rsquo344rsquo5rsquo-hexachlorobiphenyl 131692 -832 -819 -013151 22rsquo355rsquo6-hexachlorobiphenyl 131692 -742 -819 077183 22rsquo344rsquo5rsquo6-heptachlorobiphenyl 131261 -792 -843 051187 22rsquo34rsquo55rsquo6-heptachlorobiphenyl 131261 -894 -843 -051202 22rsquo33rsquo55rsquo66rsquo-octachlorobiphenyl 129924 -915 -915 000208 22rsquo33rsquo455rsquo66rsquo-nonachlorobiphenyl 127599 -1041 -1040 -001209 decachlorobiphenyl 125352 -1162 -1161 -001
Average absolute deviation = 038
Table 10a Modeling of the PCBs solubility with Eq (7) based on D(ao0EC) - training set
UnauthenticatedDownload Date | 82319 947 PM
EA Castro et al Central European Journal of Chemistry 2(3) 2004 500ndash523 519
n Molecule D(ao0EC) log Sw Eq (7) Residue
1 2-monochlorobiphenyl 137273 -454 -519 0654 22rsquo-dichlorobiphenyl 135764 -527 -600 07310 26-dichlorobiphenyl 135764 -521 -600 07922 234rsquo-trichlorobiphenyl 134963 -626 -643 01724 236-trichlorobiphenyl 134963 -629 -643 01426 23rsquo5-trichlorobiphenyl 134963 -601 -643 04228 244rsquo-trichlorobiphenyl 134963 -621 -643 02229 245-trichlorobiphenyl 134963 -627 -643 01630 246-trichlorobiphenyl 134963 -614 -643 02933 2rsquo34-trichlorobiphenyl 134963 -629 -643 01440 22rsquo33rsquo-tetrachlorobiphenyl 133260 -728 -735 00747 22rsquo44rsquo-tetrachlorobiphenyl 133260 -651 -735 08449 22rsquo45rsquo-tetrachlorobiphenyl 133260 -657 -735 07853 22rsquo56rsquo-tetrachlorobiphenyl 133260 -708 -735 02754 22rsquo66rsquo-tetrachlorobiphenyl 133260 -721 -735 01461 2345-tetrachlorobiphenyl 133260 -716 -735 01970 23rsquo4rsquo5-tetrachlorobiphenyl 133260 -725 -735 01082 22rsquo33rsquo4-pentachlorobiphenyl 133252 -705 -735 030116 23456-pentachlorobiphenyl 133252 -792 -735 -057134 22rsquo33rsquo56-hexachlorobiphenyl 131692 -860 -819 -041136 22rsquo33rsquo66rsquo-hexachlorobiphenyl 131692 -865 -819 -046141 22rsquo3455rsquo-hexachlorobiphenyl 131692 -768 -819 051153 22rsquo44rsquo55rsquo-hexachlorobiphenyl 131692 -856 -819 -037155 22rsquo44rsquo66rsquo-hexachlorobiphenyl 131692 -871 -819 -052156 233rsquo44rsquo5-hexachlorobiphenyl 131692 -782 -819 037158 233rsquo44rsquo6-hexachlorobiphenyl 131692 -766 -819 053171 22rsquo33rsquo44rsquo6-heptachlorobiphenyl 131261 -830 -843 013185 22rsquo3455rsquo6-heptachlorobiphenyl 131261 -846 -843 -003194 22rsquo33rsquo44rsquo55rsquo-octachlorobiphenyl 129924 -916 -915 -001206 22rsquo33rsquo44rsquo55rsquo6-nonachlorobiphenyl 127599 -1026 -1040 014
Average absolute deviation = 035
Table 10b Modeling of the PCBs solubility with Eq (7) based on D(ao0EC) - test set
UnauthenticatedDownload Date | 82319 947 PM
520 EA Castro et al Central European Journal of Chemistry 2(3) 2004 500ndash523
n Molecule D(ao1EC) log Sw Eq(8) Residue
- biphenyl 210491 -431 -430 -0013 4-monochlorobiphenyl 207973 -520 -519 -0018 24rsquo-dichlorobiphenyl 206194 -528 -582 05411 33rsquo-dichlorobiphenyl 206185 -580 -583 00312 34-dichlorobiphenyl 205306 -639 -614 -02515 44rsquo-dichlorobiphenyl 205075 -656 -622 -03418 22rsquo5-trichlorobiphenyl 205681 -602 -601 -00131 24rsquo5-trichlorobiphenyl 204562 -625 -640 01537 344rsquo-trichlorobiphenyl 203119 -706 -691 -01544 22rsquo35rsquo-tetrachlorobiphenyl 202897 -647 -699 05252 22rsquo55rsquo-tetrachlorobiphenyl 203245 -700 -687 -01366 23rsquo44rsquo-tetrachlorobiphenyl 201085 -668 -764 09675 244rsquo6-tetrachlorobiphenyl 201889 -694 -735 04177 33rsquo44rsquo-tetrachlorobiphenyl 200359 -853 -789 -06480 33rsquo55rsquo-tetrachlorobiphenyl 201793 -854 -738 -1168 22rsquo33rsquo5-pentachlorobiphenyl 201662 -696 -743 04786 22rsquo345-pentachlorobiphenyl 202421 -721 -716 -00587 22rsquo345rsquo-pentachlorobiphenyl 202019 -791 -730 -06188 22rsquo346-pentachlorobiphenyl 202499 -743 -713 -030101 22rsquo455rsquo-pentachlorobiphenyl 201479 -733 -750 017104 22rsquo466rsquo-pentachlorobiphenyl 202925 -732 -698 -034118 23rsquo44rsquo5-pentachlorobiphenyl 200036 -739 -801 062128 22rsquo33rsquo44rsquo-hexachlorobiphenyl 199268 -901 -828 -073129 22rsquo33rsquo45-hexachlorobiphenyl 199823 -807 -808 001138 22rsquo344rsquo5rsquo-hexachlorobiphenyl 198728 -832 -847 015151 22rsquo355rsquo6-hexachlorobiphenyl 200054 -742 -800 058183 22rsquo344rsquo5rsquo6-heptachlorobiphenyl 198958 -792 -839 047187 22rsquo34rsquo55rsquo6-heptachlorobiphenyl 198763 -894 -846 -048202 22rsquo33rsquo55rsquo66rsquo-octachlorobiphenyl 196833 -915 -914 -001208 22rsquo33rsquo455rsquo66rsquo-nonachlorobiphenyl 193267 -1041 -1041 000209 decachlorobiphenyl 189910 -1162 -1160 -002
Average absolute deviation = 033
Table 11a Modeling of the PCBs solubility with Eq (8) based on D(ao1EC) - training set
UnauthenticatedDownload Date | 82319 947 PM
EA Castro et al Central European Journal of Chemistry 2(3) 2004 500ndash523 521
n Molecule D(ao1EC) log Sw Eq(8) Residue
1 2-monochlorobiphenyl 209092 -454 -480 0264 22rsquo-dichlorobiphenyl 207313 -527 -543 01610 26-dichlorobiphenyl 207391 -521 -540 01922 234rsquo-trichlorobiphenyl 204214 -626 -653 02724 236-trichlorobiphenyl 205411 -629 -610 -01926 23rsquo5-trichlorobiphenyl 205117 -601 -621 02028 244rsquo-trichlorobiphenyl 203845 -621 -666 04529 245-trichlorobiphenyl 204076 -627 -657 03030 246-trichlorobiphenyl 204880 -614 -629 01533 2rsquo34-trichlorobiphenyl 204238 -629 -652 02340 22rsquo33rsquo-tetrachlorobiphenyl 202549 -728 -712 -01647 22rsquo44rsquo-tetrachlorobiphenyl 200359 -651 -789 13849 22rsquo45rsquo-tetrachlorobiphenyl 202528 -657 -712 05553 22rsquo56rsquo-tetrachlorobiphenyl 203887 -708 -664 -04454 22rsquo66rsquo-tetrachlorobiphenyl 204529 -721 -641 -08061 2345-tetrachlorobiphenyl 202582 -716 -710 -00670 23rsquo4rsquo5-tetrachlorobiphenyl 201802 -725 -738 01382 22rsquo33rsquo4-pentachlorobiphenyl 201671 -705 -743 038116 23456-pentachlorobiphenyl 202877 -792 -700 -092134 22rsquo33rsquo56-hexachlorobiphenyl 199706 -860 -812 -048136 22rsquo33rsquo66rsquo-hexachlorobiphenyl 200858 -865 -772 -093141 22rsquo3455rsquo-hexachlorobiphenyl 200171 -768 -796 028153 22rsquo44rsquo55rsquo-hexachlorobiphenyl 198188 -856 -866 010155 22rsquo44rsquo66rsquo-hexachlorobiphenyl 199796 -871 -809 -062156 233rsquo44rsquo5-hexachlorobiphenyl 198728 -782 -847 065158 233rsquo44rsquo6-hexachlorobiphenyl 198806 -766 -844 078171 22rsquo33rsquo44rsquo6-heptachlorobiphenyl 199498 -830 -820 -010185 22rsquo3455rsquo6-heptachlorobiphenyl 200941 -846 -769 -077194 22rsquo33rsquo44rsquo55rsquo-octachlorobiphenyl 197067 -916 -906 -010206 22rsquo33rsquo44rsquo55rsquo6-nonachlorobiphenyl 193384 -1026 -1037 011
Average absolute deviation = 040
Table 11b Modeling of the PCBs solubility with Eq (8) based on D(ao1EC) - test set
UnauthenticatedDownload Date | 82319 947 PM
522 EA Castro et al Central European Journal of Chemistry 2(3) 2004 500ndash523
n Molecule D(aNNC) log Sw Eq (9) Residue
- biphenyl 56206 -431 -433 0023 4-monochlorobiphenyl 55669 -520 -523 0038 24rsquo-dichlorobiphenyl 55179 -528 -604 07611 33rsquo-dichlorobiphenyl 55179 -580 -604 02412 34-dichlorobiphenyl 55179 -639 -604 -03515 44rsquo-dichlorobiphenyl 55179 -656 -604 -05218 22rsquo5-trichlorobiphenyl 54920 -602 -647 04531 24rsquo5-trichlorobiphenyl 54920 -625 -647 02237 344rsquo-trichlorobiphenyl 54920 -706 -647 -05944 22rsquo35rsquo-tetrachlorobiphenyl 54370 -647 -738 09152 22rsquo55rsquo-tetrachlorobiphenyl 54370 -700 -738 03866 23rsquo44rsquo-tetrachlorobiphenyl 54370 -668 -738 07075 244rsquo6-tetrachlorobiphenyl 54370 -694 -738 04477 33rsquo44rsquo-tetrachlorobiphenyl 54370 -853 -738 -11580 33rsquo55rsquo-tetrachlorobiphenyl 54370 -854 -738 -11683 22rsquo33rsquo5-pentachlorobiphenyl 54359 -696 -740 04486 22rsquo345-pentachlorobiphenyl 54359 -721 -740 01987 22rsquo345rsquo-pentachlorobiphenyl 54359 -791 -740 -05188 22rsquo346-pentachlorobiphenyl 54359 -743 -740 -003101 22rsquo455rsquo-pentachlorobiphenyl 54359 -733 -740 007104 22rsquo466rsquo-pentachlorobiphenyl 54359 -732 -740 008118 23rsquo44rsquo5-pentachlorobiphenyl 54359 -739 -740 001128 22rsquo33rsquo44rsquo-hexachlorobiphenyl 53860 -901 -823 -078129 22rsquo33rsquo45-hexachlorobiphenyl 53860 -807 -823 016138 22rsquo344rsquo5rsquo-hexachlorobiphenyl 53860 -832 -823 -009151 22rsquo355rsquo6-hexachlorobiphenyl 53860 -742 -823 081183 22rsquo344rsquo5rsquo6-heptachlorobiphenyl 53719 -792 -846 054187 22rsquo34rsquo55rsquo6-heptachlorobiphenyl 53719 -894 -846 -048202 22rsquo33rsquo55rsquo66rsquo-octachlorobiphenyl 53289 -915 -917 002208 22rsquo33rsquo455rsquo66rsquo-nonachlorobiphenyl 52524 -1041 -1044 003209 decachlorobiphenyl 51801 -1162 -1164 002
Average absolute deviation = 039
Table 12a Model of the PCBs solubility with Eq (9) based on D(aNNC) - training set
UnauthenticatedDownload Date | 82319 947 PM
EA Castro et al Central European Journal of Chemistry 2(3) 2004 500ndash523 523
n Molecule D(aNNC) log Sw Eq (9) Residue
1 2-monochlorobiphenyl 55669 -454 -523 0694 22rsquo-dichlorobiphenyl 55179 -527 -604 07710 26-dichlorobiphenyl 55179 -521 -604 08322 234rsquo-trichlorobiphenyl 54920 -626 -647 02124 236-trichlorobiphenyl 54920 -629 -647 01826 23rsquo5-trichlorobiphenyl 54920 -601 -647 04628 244rsquo-trichlorobiphenyl 54920 -621 -647 02629 245-trichlorobiphenyl 54920 -627 -647 02030 246-trichlorobiphenyl 54920 -614 -647 03333 2rsquo34-trichlorobiphenyl 54920 -629 -647 01840 22rsquo33rsquo-tetrachlorobiphenyl 54370 -728 -738 01047 22rsquo44rsquo-tetrachlorobiphenyl 54370 -651 -738 08749 22rsquo45rsquo-tetrachlorobiphenyl 54370 -657 -738 08153 22rsquo56rsquo-tetrachlorobiphenyl 54370 -708 -738 03054 22rsquo66rsquo-tetrachlorobiphenyl 54370 -721 -738 01761 2345-tetrachlorobiphenyl 54370 -716 -738 02270 23rsquo4rsquo5-tetrachlorobiphenyl 54370 -725 -738 01382 22rsquo33rsquo4-pentachlorobiphenyl 54359 -705 -740 035116 23456-pentachlorobiphenyl 54359 -792 -740 -052134 22rsquo33rsquo56-hexachlorobiphenyl 53860 -860 -823 -037136 22rsquo33rsquo66rsquo-hexachlorobiphenyl 53860 -865 -823 -042141 22rsquo3455rsquo-hexachlorobiphenyl 53860 -768 -823 055153 22rsquo44rsquo55rsquo-hexachlorobiphenyl 53860 -856 -823 -033155 22rsquo44rsquo66rsquo-hexachlorobiphenyl 53860 -871 -823 -048156 233rsquo44rsquo5-hexachlorobiphenyl 53860 -782 -823 041158 233rsquo44rsquo6-hexachlorobiphenyl 53860 -766 -823 057171 22rsquo33rsquo44rsquo6-heptachlorobiphenyl 53719 -830 -846 016185 22rsquo3455rsquo6-heptachlorobiphenyl 53719 -846 -846 000194 22rsquo33rsquo44rsquo55rsquo-octachlorobiphenyl 53289 -916 -917 001206 22rsquo33rsquo44rsquo55rsquo6-nonachlorobiphenyl 52524 -1026 -1044 018
Average absolute deviation = 037
Table 12b Model of the PCBs solubility with Eq (9) based on D(aNNC) - test set
UnauthenticatedDownload Date | 82319 947 PM
EA Castro et al Central European Journal of Chemistry 2(3) 2004 500ndash523 515
n Molecule D(a0EC) log Sw Eq (5) Residue
1 2-monochlorobiphenyl 119128 -454 -519 0654 22rsquo-dichlorobiphenyl 118818 -527 -599 07210 26-dichlorobiphenyl 118818 -521 -599 07822 234rsquo-trichlorobiphenyl 118654 -626 -642 01624 236-trichlorobiphenyl 118654 -629 -642 01326 23rsquo5-trichlorobiphenyl 118654 -601 -642 04128 244rsquo-trichlorobiphenyl 118654 -621 -642 02129 245-trichlorobiphenyl 118654 -627 -642 01530 246-trichlorobiphenyl 118654 -614 -642 02833 2rsquo34-trichlorobiphenyl 118654 -629 -642 01340 22rsquo33rsquo-tetrachlorobiphenyl 118295 -728 -735 00747 22rsquo44rsquo-tetrachlorobiphenyl 118295 -651 -735 08449 22rsquo45rsquo-tetrachlorobiphenyl 118295 -657 -735 07853 22rsquo56rsquo-tetrachlorobiphenyl 118295 -708 -735 02754 22rsquo66rsquo-tetrachlorobiphenyl 118295 -721 -735 01461 2345-tetrachlorobiphenyl 118295 -716 -735 01970 23rsquo4rsquo5-tetrachlorobiphenyl 118295 -725 -735 01082 22rsquo33rsquo4-pentachlorobipheny 118300 -705 -734 029116 23456-pentachlorobiphenyl 118300 -792 -734 -058134 22rsquo33rsquo56-hexachlorobiphenyl 117976 -860 -818 -042136 22rsquo33rsquo66rsquo-hexachlorobiphenyl 117976 -865 -818 -047141 22rsquo3455rsquo-hexachlorobiphenyl 117976 -768 -818 050153 22rsquo44rsquo55rsquo-hexachlorobiphenyl 117976 -856 -818 -038155 22rsquo44rsquo66rsquo-hexachlorobiphenyl 117976 -871 -818 -053156 233rsquo44rsquo5-hexachlorobiphenyl 117976 -782 -818 036158 233rsquo44rsquo6-hexachlorobiphenyl 117976 -766 -818 052171 22rsquo33rsquo44rsquo6-heptachlorobiphenyl 117893 -830 -840 010185 22rsquo3455rsquo6-heptachlorobiphenyl 117893 -846 -840 -006194 22rsquo33rsquo44rsquo55rsquo-octachlorobiphenyl 117608 -916 -914 -002206 22rsquo33rsquo44rsquo55rsquo6-nonachlorobiphenyl 117124 -1026 -1040 014
Average absolute deviation = 035
Table 8b Modeling of the PCBs solubility with Eq (5) based on D(a0EC) - test set
UnauthenticatedDownload Date | 82319 947 PM
516 EA Castro et al Central European Journal of Chemistry 2(3) 2004 500ndash523
n Molecule D(a1EC) log Sw Eq (6) Residue
- biphenyl 65891 -431 -428 -0033 4-monochlorobiphenyl 65406 -520 -519 -0018 24rsquo-dichlorobiphenyl 64978 -528 -599 07111 33rsquo-dichlorobiphenyl 64978 -580 -599 01912 34-dichlorobiphenyl 64978 -639 -599 -04015 44rsquo-dichlorobiphenyl 64978 -656 -599 -04318 22rsquo5-trichlorobiphenyl 64748 -602 -642 04031 24rsquo5-trichlorobiphenyl 64748 -625 -642 01737 344rsquo-trichlorobiphenyl 64748 -706 -642 -06444 22rsquo35rsquo-tetrachlorobiphenyl 64261 -647 -733 08652 22rsquo55rsquo-tetrachlorobiphenyl 64261 -700 -733 03366 23rsquo44rsquo-tetrachlorobiphenyl 64261 -668 -733 06575 244rsquo6-tetrachlorobiphenyl 64261 -694 -733 03977 33rsquo44rsquo-tetrachlorobiphenyl 64261 -853 -733 -12080 33rsquo55rsquo-tetrachlorobiphenyl 64261 -854 -733 -12183 22rsquo33rsquo5-pentachlorobiphenyl 64258 -696 -734 03886 22rsquo345-pentachlorobiphenyl 64258 -721 -734 01387 22rsquo345rsquo-pentachlorobiphenyl 64258 -791 -734 -05788 22rsquo346-pentachlorobiphenyl 64258 -743 -734 -009101 22rsquo455rsquo-pentachlorobiphenyl 64258 -733 -734 001104 22rsquo466rsquo-pentachlorobiphenyl 64258 -732 -734 002118 23rsquo44rsquo5-pentachlorobiphenyl 64258 -739 -734 -005128 22rsquo33rsquo44rsquo-hexachlorobiphenyl 63802 -901 -819 -082129 22rsquo33rsquo45-hexachlorobiphenyl 63802 -807 -819 012138 22rsquo344rsquo5rsquo-hexachlorobiphenyl 63802 -832 -819 -013151 22rsquo355rsquo6-hexachlorobiphenyl 63802 -742 -819 077183 22rsquo344rsquo5rsquo6-heptachlorobiphenyl 63682 -792 -842 050187 22rsquo34rsquo55rsquo6-heptachlorobiphenyl 63682 -894 -842 -052202 22rsquo33rsquo55rsquo66rsquo-octachlorobiphenyl 63295 -915 -914 -001208 22rsquo33rsquo455rsquo66rsquo-nonachlorobiphenyl 62630 -1041 -1038 -003209 decachlorobiphenyl 61980 -1162 -1160 -002
Average absolute deviation = 038
Table 9a Modeling of the PCBs solubility with Eq (6) based on D(a1EC) - training set
UnauthenticatedDownload Date | 82319 947 PM
EA Castro et al Central European Journal of Chemistry 2(3) 2004 500ndash523 517
n Molecule D(a1EC) log Sw Eq (6) Residue
1 2-monochlorobiphenyl 65406 -454 -519 0654 22rsquo-dichlorobiphenyl 64978 -527 -599 07210 26-dichlorobiphenyl 64978 -521 -599 07822 234rsquo-trichlorobiphenyl 64748 -626 -642 01624 236-trichlorobiphenyl 64748 -629 -642 01326 23rsquo5-trichlorobiphenyl 64748 -601 -642 04128 244rsquo-trichlorobiphenyl 64748 -621 -642 02129 245-trichlorobiphenyl 64748 -627 -642 01530 246-trichlorobiphenyl 64748 -614 -642 02833 2rsquo34-trichlorobiphenyl 64748 -629 -642 01340 22rsquo33rsquo-tetrachlorobiphenyl 64261 -728 -733 00547 22rsquo44rsquo-tetrachlorobiphenyl 64261 -651 -733 08249 22rsquo45rsquo-tetrachlorobiphenyl 64261 -657 -733 07653 22rsquo56rsquo-tetrachlorobiphenyl 64261 -708 -733 02554 22rsquo66rsquo-tetrachlorobiphenyl 64261 -721 -733 01261 2345-tetrachlorobiphenyl 64261 -716 -733 01770 23rsquo4rsquo5-tetrachlorobiphenyl 64261 -725 -734 00982 22rsquo33rsquo4-pentachlorobiphenyl 64258 -705 -734 029116 23456-pentachlorobiphenyl 64258 -792 -734 -058134 22rsquo33rsquo56-hexachlorobiphenyl 63802 -860 -819 -041136 22rsquo33rsquo66rsquo-hexachlorobiphenyl 63802 -865 -819 -046141 22rsquo3455rsquo-hexachlorobiphenyl 63802 -768 -819 051153 22rsquo44rsquo55rsquo-hexachlorobiphenyl 63802 -856 -819 -037155 22rsquo44rsquo66rsquo-hexachlorobiphenyl 63802 -871 -819 -052156 233rsquo44rsquo5-hexachlorobiphenyl 63802 -782 -819 037158 233rsquo44rsquo6-hexachlorobiphenyl 63802 -766 -819 053171 22rsquo33rsquo44rsquo6-heptachlorobiphenyl 63682 -830 -842 012185 22rsquo3455rsquo6-heptachlorobiphenyl 63682 -846 -842 -004194 22rsquo33rsquo44rsquo55rsquo-octachlorobiphenyl 63295 -916 -914 -002206 22rsquo33rsquo44rsquo55rsquo6-nonachlorobiphenyl 62630 -1026 -1038 012
Average absolute deviation = 033
Table 9b Modeling of the PCBs solubility with Eq (6) based on D(a1EC) - test set
UnauthenticatedDownload Date | 82319 947 PM
518 EA Castro et al Central European Journal of Chemistry 2(3) 2004 500ndash523
n Molecule D(ao0EC) log Sw Eq (7) Residue
- biphenyl 138911 -431 -431 0003 4-monochlorobiphenyl 137273 -520 -519 -0018 24rsquo-dichlorobiphenyl 135764 -528 -600 07211 33rsquo-dichlorobiphenyl 135764 -580 -600 02012 34-dichlorobiphenyl 135764 -639 -600 -03915 44rsquo-dichlorobiphenyl 135764 -656 -600 -05618 22rsquo5-trichlorobiphenyl 134963 -602 -643 04131 24rsquo5-trichlorobiphenyl 134963 -625 -643 01837 344rsquo-trichlorobiphenyl 134963 -706 -643 -06344 22rsquo35rsquo-tetrachlorobiphenyl 133260 -647 -735 08852 22rsquo55rsquo-tetrachlorobiphenyl 133260 -700 -735 03566 23rsquo44rsquo-tetrachlorobiphenyl 133260 -668 -735 06775 244rsquo6-tetrachlorobiphenyl 133260 -694 -735 04177 33rsquo44rsquo-tetrachlorobiphenyl 133260 -853 -735 -11880 33rsquo55rsquo-tetrachlorobiphenyl 133260 -854 -735 -11983 22rsquo33rsquo5-pentachlorobiphenyl 133252 -696 -735 03986 22rsquo345-pentachlorobiphenyl 133252 -721 -735 01487 22rsquo345rsquo-pentachlorobiphenyl 133252 -791 -735 -05688 22rsquo346-pentachlorobiphenyl 133252 -743 -735 -008101 22rsquo455rsquo-pentachlorobiphenyl 133252 -733 -735 002104 22rsquo466rsquo-pentachlorobiphenyl 133252 -732 -735 003118 23rsquo44rsquo5-pentachlorobiphenyl 133252 -739 -735 -004128 22rsquo33rsquo44rsquo-hexachlorobiphenyl 131692 -901 -819 -082129 22rsquo33rsquo45-hexachlorobiphenyl 131692 -807 -819 012138 22rsquo344rsquo5rsquo-hexachlorobiphenyl 131692 -832 -819 -013151 22rsquo355rsquo6-hexachlorobiphenyl 131692 -742 -819 077183 22rsquo344rsquo5rsquo6-heptachlorobiphenyl 131261 -792 -843 051187 22rsquo34rsquo55rsquo6-heptachlorobiphenyl 131261 -894 -843 -051202 22rsquo33rsquo55rsquo66rsquo-octachlorobiphenyl 129924 -915 -915 000208 22rsquo33rsquo455rsquo66rsquo-nonachlorobiphenyl 127599 -1041 -1040 -001209 decachlorobiphenyl 125352 -1162 -1161 -001
Average absolute deviation = 038
Table 10a Modeling of the PCBs solubility with Eq (7) based on D(ao0EC) - training set
UnauthenticatedDownload Date | 82319 947 PM
EA Castro et al Central European Journal of Chemistry 2(3) 2004 500ndash523 519
n Molecule D(ao0EC) log Sw Eq (7) Residue
1 2-monochlorobiphenyl 137273 -454 -519 0654 22rsquo-dichlorobiphenyl 135764 -527 -600 07310 26-dichlorobiphenyl 135764 -521 -600 07922 234rsquo-trichlorobiphenyl 134963 -626 -643 01724 236-trichlorobiphenyl 134963 -629 -643 01426 23rsquo5-trichlorobiphenyl 134963 -601 -643 04228 244rsquo-trichlorobiphenyl 134963 -621 -643 02229 245-trichlorobiphenyl 134963 -627 -643 01630 246-trichlorobiphenyl 134963 -614 -643 02933 2rsquo34-trichlorobiphenyl 134963 -629 -643 01440 22rsquo33rsquo-tetrachlorobiphenyl 133260 -728 -735 00747 22rsquo44rsquo-tetrachlorobiphenyl 133260 -651 -735 08449 22rsquo45rsquo-tetrachlorobiphenyl 133260 -657 -735 07853 22rsquo56rsquo-tetrachlorobiphenyl 133260 -708 -735 02754 22rsquo66rsquo-tetrachlorobiphenyl 133260 -721 -735 01461 2345-tetrachlorobiphenyl 133260 -716 -735 01970 23rsquo4rsquo5-tetrachlorobiphenyl 133260 -725 -735 01082 22rsquo33rsquo4-pentachlorobiphenyl 133252 -705 -735 030116 23456-pentachlorobiphenyl 133252 -792 -735 -057134 22rsquo33rsquo56-hexachlorobiphenyl 131692 -860 -819 -041136 22rsquo33rsquo66rsquo-hexachlorobiphenyl 131692 -865 -819 -046141 22rsquo3455rsquo-hexachlorobiphenyl 131692 -768 -819 051153 22rsquo44rsquo55rsquo-hexachlorobiphenyl 131692 -856 -819 -037155 22rsquo44rsquo66rsquo-hexachlorobiphenyl 131692 -871 -819 -052156 233rsquo44rsquo5-hexachlorobiphenyl 131692 -782 -819 037158 233rsquo44rsquo6-hexachlorobiphenyl 131692 -766 -819 053171 22rsquo33rsquo44rsquo6-heptachlorobiphenyl 131261 -830 -843 013185 22rsquo3455rsquo6-heptachlorobiphenyl 131261 -846 -843 -003194 22rsquo33rsquo44rsquo55rsquo-octachlorobiphenyl 129924 -916 -915 -001206 22rsquo33rsquo44rsquo55rsquo6-nonachlorobiphenyl 127599 -1026 -1040 014
Average absolute deviation = 035
Table 10b Modeling of the PCBs solubility with Eq (7) based on D(ao0EC) - test set
UnauthenticatedDownload Date | 82319 947 PM
520 EA Castro et al Central European Journal of Chemistry 2(3) 2004 500ndash523
n Molecule D(ao1EC) log Sw Eq(8) Residue
- biphenyl 210491 -431 -430 -0013 4-monochlorobiphenyl 207973 -520 -519 -0018 24rsquo-dichlorobiphenyl 206194 -528 -582 05411 33rsquo-dichlorobiphenyl 206185 -580 -583 00312 34-dichlorobiphenyl 205306 -639 -614 -02515 44rsquo-dichlorobiphenyl 205075 -656 -622 -03418 22rsquo5-trichlorobiphenyl 205681 -602 -601 -00131 24rsquo5-trichlorobiphenyl 204562 -625 -640 01537 344rsquo-trichlorobiphenyl 203119 -706 -691 -01544 22rsquo35rsquo-tetrachlorobiphenyl 202897 -647 -699 05252 22rsquo55rsquo-tetrachlorobiphenyl 203245 -700 -687 -01366 23rsquo44rsquo-tetrachlorobiphenyl 201085 -668 -764 09675 244rsquo6-tetrachlorobiphenyl 201889 -694 -735 04177 33rsquo44rsquo-tetrachlorobiphenyl 200359 -853 -789 -06480 33rsquo55rsquo-tetrachlorobiphenyl 201793 -854 -738 -1168 22rsquo33rsquo5-pentachlorobiphenyl 201662 -696 -743 04786 22rsquo345-pentachlorobiphenyl 202421 -721 -716 -00587 22rsquo345rsquo-pentachlorobiphenyl 202019 -791 -730 -06188 22rsquo346-pentachlorobiphenyl 202499 -743 -713 -030101 22rsquo455rsquo-pentachlorobiphenyl 201479 -733 -750 017104 22rsquo466rsquo-pentachlorobiphenyl 202925 -732 -698 -034118 23rsquo44rsquo5-pentachlorobiphenyl 200036 -739 -801 062128 22rsquo33rsquo44rsquo-hexachlorobiphenyl 199268 -901 -828 -073129 22rsquo33rsquo45-hexachlorobiphenyl 199823 -807 -808 001138 22rsquo344rsquo5rsquo-hexachlorobiphenyl 198728 -832 -847 015151 22rsquo355rsquo6-hexachlorobiphenyl 200054 -742 -800 058183 22rsquo344rsquo5rsquo6-heptachlorobiphenyl 198958 -792 -839 047187 22rsquo34rsquo55rsquo6-heptachlorobiphenyl 198763 -894 -846 -048202 22rsquo33rsquo55rsquo66rsquo-octachlorobiphenyl 196833 -915 -914 -001208 22rsquo33rsquo455rsquo66rsquo-nonachlorobiphenyl 193267 -1041 -1041 000209 decachlorobiphenyl 189910 -1162 -1160 -002
Average absolute deviation = 033
Table 11a Modeling of the PCBs solubility with Eq (8) based on D(ao1EC) - training set
UnauthenticatedDownload Date | 82319 947 PM
EA Castro et al Central European Journal of Chemistry 2(3) 2004 500ndash523 521
n Molecule D(ao1EC) log Sw Eq(8) Residue
1 2-monochlorobiphenyl 209092 -454 -480 0264 22rsquo-dichlorobiphenyl 207313 -527 -543 01610 26-dichlorobiphenyl 207391 -521 -540 01922 234rsquo-trichlorobiphenyl 204214 -626 -653 02724 236-trichlorobiphenyl 205411 -629 -610 -01926 23rsquo5-trichlorobiphenyl 205117 -601 -621 02028 244rsquo-trichlorobiphenyl 203845 -621 -666 04529 245-trichlorobiphenyl 204076 -627 -657 03030 246-trichlorobiphenyl 204880 -614 -629 01533 2rsquo34-trichlorobiphenyl 204238 -629 -652 02340 22rsquo33rsquo-tetrachlorobiphenyl 202549 -728 -712 -01647 22rsquo44rsquo-tetrachlorobiphenyl 200359 -651 -789 13849 22rsquo45rsquo-tetrachlorobiphenyl 202528 -657 -712 05553 22rsquo56rsquo-tetrachlorobiphenyl 203887 -708 -664 -04454 22rsquo66rsquo-tetrachlorobiphenyl 204529 -721 -641 -08061 2345-tetrachlorobiphenyl 202582 -716 -710 -00670 23rsquo4rsquo5-tetrachlorobiphenyl 201802 -725 -738 01382 22rsquo33rsquo4-pentachlorobiphenyl 201671 -705 -743 038116 23456-pentachlorobiphenyl 202877 -792 -700 -092134 22rsquo33rsquo56-hexachlorobiphenyl 199706 -860 -812 -048136 22rsquo33rsquo66rsquo-hexachlorobiphenyl 200858 -865 -772 -093141 22rsquo3455rsquo-hexachlorobiphenyl 200171 -768 -796 028153 22rsquo44rsquo55rsquo-hexachlorobiphenyl 198188 -856 -866 010155 22rsquo44rsquo66rsquo-hexachlorobiphenyl 199796 -871 -809 -062156 233rsquo44rsquo5-hexachlorobiphenyl 198728 -782 -847 065158 233rsquo44rsquo6-hexachlorobiphenyl 198806 -766 -844 078171 22rsquo33rsquo44rsquo6-heptachlorobiphenyl 199498 -830 -820 -010185 22rsquo3455rsquo6-heptachlorobiphenyl 200941 -846 -769 -077194 22rsquo33rsquo44rsquo55rsquo-octachlorobiphenyl 197067 -916 -906 -010206 22rsquo33rsquo44rsquo55rsquo6-nonachlorobiphenyl 193384 -1026 -1037 011
Average absolute deviation = 040
Table 11b Modeling of the PCBs solubility with Eq (8) based on D(ao1EC) - test set
UnauthenticatedDownload Date | 82319 947 PM
522 EA Castro et al Central European Journal of Chemistry 2(3) 2004 500ndash523
n Molecule D(aNNC) log Sw Eq (9) Residue
- biphenyl 56206 -431 -433 0023 4-monochlorobiphenyl 55669 -520 -523 0038 24rsquo-dichlorobiphenyl 55179 -528 -604 07611 33rsquo-dichlorobiphenyl 55179 -580 -604 02412 34-dichlorobiphenyl 55179 -639 -604 -03515 44rsquo-dichlorobiphenyl 55179 -656 -604 -05218 22rsquo5-trichlorobiphenyl 54920 -602 -647 04531 24rsquo5-trichlorobiphenyl 54920 -625 -647 02237 344rsquo-trichlorobiphenyl 54920 -706 -647 -05944 22rsquo35rsquo-tetrachlorobiphenyl 54370 -647 -738 09152 22rsquo55rsquo-tetrachlorobiphenyl 54370 -700 -738 03866 23rsquo44rsquo-tetrachlorobiphenyl 54370 -668 -738 07075 244rsquo6-tetrachlorobiphenyl 54370 -694 -738 04477 33rsquo44rsquo-tetrachlorobiphenyl 54370 -853 -738 -11580 33rsquo55rsquo-tetrachlorobiphenyl 54370 -854 -738 -11683 22rsquo33rsquo5-pentachlorobiphenyl 54359 -696 -740 04486 22rsquo345-pentachlorobiphenyl 54359 -721 -740 01987 22rsquo345rsquo-pentachlorobiphenyl 54359 -791 -740 -05188 22rsquo346-pentachlorobiphenyl 54359 -743 -740 -003101 22rsquo455rsquo-pentachlorobiphenyl 54359 -733 -740 007104 22rsquo466rsquo-pentachlorobiphenyl 54359 -732 -740 008118 23rsquo44rsquo5-pentachlorobiphenyl 54359 -739 -740 001128 22rsquo33rsquo44rsquo-hexachlorobiphenyl 53860 -901 -823 -078129 22rsquo33rsquo45-hexachlorobiphenyl 53860 -807 -823 016138 22rsquo344rsquo5rsquo-hexachlorobiphenyl 53860 -832 -823 -009151 22rsquo355rsquo6-hexachlorobiphenyl 53860 -742 -823 081183 22rsquo344rsquo5rsquo6-heptachlorobiphenyl 53719 -792 -846 054187 22rsquo34rsquo55rsquo6-heptachlorobiphenyl 53719 -894 -846 -048202 22rsquo33rsquo55rsquo66rsquo-octachlorobiphenyl 53289 -915 -917 002208 22rsquo33rsquo455rsquo66rsquo-nonachlorobiphenyl 52524 -1041 -1044 003209 decachlorobiphenyl 51801 -1162 -1164 002
Average absolute deviation = 039
Table 12a Model of the PCBs solubility with Eq (9) based on D(aNNC) - training set
UnauthenticatedDownload Date | 82319 947 PM
EA Castro et al Central European Journal of Chemistry 2(3) 2004 500ndash523 523
n Molecule D(aNNC) log Sw Eq (9) Residue
1 2-monochlorobiphenyl 55669 -454 -523 0694 22rsquo-dichlorobiphenyl 55179 -527 -604 07710 26-dichlorobiphenyl 55179 -521 -604 08322 234rsquo-trichlorobiphenyl 54920 -626 -647 02124 236-trichlorobiphenyl 54920 -629 -647 01826 23rsquo5-trichlorobiphenyl 54920 -601 -647 04628 244rsquo-trichlorobiphenyl 54920 -621 -647 02629 245-trichlorobiphenyl 54920 -627 -647 02030 246-trichlorobiphenyl 54920 -614 -647 03333 2rsquo34-trichlorobiphenyl 54920 -629 -647 01840 22rsquo33rsquo-tetrachlorobiphenyl 54370 -728 -738 01047 22rsquo44rsquo-tetrachlorobiphenyl 54370 -651 -738 08749 22rsquo45rsquo-tetrachlorobiphenyl 54370 -657 -738 08153 22rsquo56rsquo-tetrachlorobiphenyl 54370 -708 -738 03054 22rsquo66rsquo-tetrachlorobiphenyl 54370 -721 -738 01761 2345-tetrachlorobiphenyl 54370 -716 -738 02270 23rsquo4rsquo5-tetrachlorobiphenyl 54370 -725 -738 01382 22rsquo33rsquo4-pentachlorobiphenyl 54359 -705 -740 035116 23456-pentachlorobiphenyl 54359 -792 -740 -052134 22rsquo33rsquo56-hexachlorobiphenyl 53860 -860 -823 -037136 22rsquo33rsquo66rsquo-hexachlorobiphenyl 53860 -865 -823 -042141 22rsquo3455rsquo-hexachlorobiphenyl 53860 -768 -823 055153 22rsquo44rsquo55rsquo-hexachlorobiphenyl 53860 -856 -823 -033155 22rsquo44rsquo66rsquo-hexachlorobiphenyl 53860 -871 -823 -048156 233rsquo44rsquo5-hexachlorobiphenyl 53860 -782 -823 041158 233rsquo44rsquo6-hexachlorobiphenyl 53860 -766 -823 057171 22rsquo33rsquo44rsquo6-heptachlorobiphenyl 53719 -830 -846 016185 22rsquo3455rsquo6-heptachlorobiphenyl 53719 -846 -846 000194 22rsquo33rsquo44rsquo55rsquo-octachlorobiphenyl 53289 -916 -917 001206 22rsquo33rsquo44rsquo55rsquo6-nonachlorobiphenyl 52524 -1026 -1044 018
Average absolute deviation = 037
Table 12b Model of the PCBs solubility with Eq (9) based on D(aNNC) - test set
UnauthenticatedDownload Date | 82319 947 PM
516 EA Castro et al Central European Journal of Chemistry 2(3) 2004 500ndash523
n Molecule D(a1EC) log Sw Eq (6) Residue
- biphenyl 65891 -431 -428 -0033 4-monochlorobiphenyl 65406 -520 -519 -0018 24rsquo-dichlorobiphenyl 64978 -528 -599 07111 33rsquo-dichlorobiphenyl 64978 -580 -599 01912 34-dichlorobiphenyl 64978 -639 -599 -04015 44rsquo-dichlorobiphenyl 64978 -656 -599 -04318 22rsquo5-trichlorobiphenyl 64748 -602 -642 04031 24rsquo5-trichlorobiphenyl 64748 -625 -642 01737 344rsquo-trichlorobiphenyl 64748 -706 -642 -06444 22rsquo35rsquo-tetrachlorobiphenyl 64261 -647 -733 08652 22rsquo55rsquo-tetrachlorobiphenyl 64261 -700 -733 03366 23rsquo44rsquo-tetrachlorobiphenyl 64261 -668 -733 06575 244rsquo6-tetrachlorobiphenyl 64261 -694 -733 03977 33rsquo44rsquo-tetrachlorobiphenyl 64261 -853 -733 -12080 33rsquo55rsquo-tetrachlorobiphenyl 64261 -854 -733 -12183 22rsquo33rsquo5-pentachlorobiphenyl 64258 -696 -734 03886 22rsquo345-pentachlorobiphenyl 64258 -721 -734 01387 22rsquo345rsquo-pentachlorobiphenyl 64258 -791 -734 -05788 22rsquo346-pentachlorobiphenyl 64258 -743 -734 -009101 22rsquo455rsquo-pentachlorobiphenyl 64258 -733 -734 001104 22rsquo466rsquo-pentachlorobiphenyl 64258 -732 -734 002118 23rsquo44rsquo5-pentachlorobiphenyl 64258 -739 -734 -005128 22rsquo33rsquo44rsquo-hexachlorobiphenyl 63802 -901 -819 -082129 22rsquo33rsquo45-hexachlorobiphenyl 63802 -807 -819 012138 22rsquo344rsquo5rsquo-hexachlorobiphenyl 63802 -832 -819 -013151 22rsquo355rsquo6-hexachlorobiphenyl 63802 -742 -819 077183 22rsquo344rsquo5rsquo6-heptachlorobiphenyl 63682 -792 -842 050187 22rsquo34rsquo55rsquo6-heptachlorobiphenyl 63682 -894 -842 -052202 22rsquo33rsquo55rsquo66rsquo-octachlorobiphenyl 63295 -915 -914 -001208 22rsquo33rsquo455rsquo66rsquo-nonachlorobiphenyl 62630 -1041 -1038 -003209 decachlorobiphenyl 61980 -1162 -1160 -002
Average absolute deviation = 038
Table 9a Modeling of the PCBs solubility with Eq (6) based on D(a1EC) - training set
UnauthenticatedDownload Date | 82319 947 PM
EA Castro et al Central European Journal of Chemistry 2(3) 2004 500ndash523 517
n Molecule D(a1EC) log Sw Eq (6) Residue
1 2-monochlorobiphenyl 65406 -454 -519 0654 22rsquo-dichlorobiphenyl 64978 -527 -599 07210 26-dichlorobiphenyl 64978 -521 -599 07822 234rsquo-trichlorobiphenyl 64748 -626 -642 01624 236-trichlorobiphenyl 64748 -629 -642 01326 23rsquo5-trichlorobiphenyl 64748 -601 -642 04128 244rsquo-trichlorobiphenyl 64748 -621 -642 02129 245-trichlorobiphenyl 64748 -627 -642 01530 246-trichlorobiphenyl 64748 -614 -642 02833 2rsquo34-trichlorobiphenyl 64748 -629 -642 01340 22rsquo33rsquo-tetrachlorobiphenyl 64261 -728 -733 00547 22rsquo44rsquo-tetrachlorobiphenyl 64261 -651 -733 08249 22rsquo45rsquo-tetrachlorobiphenyl 64261 -657 -733 07653 22rsquo56rsquo-tetrachlorobiphenyl 64261 -708 -733 02554 22rsquo66rsquo-tetrachlorobiphenyl 64261 -721 -733 01261 2345-tetrachlorobiphenyl 64261 -716 -733 01770 23rsquo4rsquo5-tetrachlorobiphenyl 64261 -725 -734 00982 22rsquo33rsquo4-pentachlorobiphenyl 64258 -705 -734 029116 23456-pentachlorobiphenyl 64258 -792 -734 -058134 22rsquo33rsquo56-hexachlorobiphenyl 63802 -860 -819 -041136 22rsquo33rsquo66rsquo-hexachlorobiphenyl 63802 -865 -819 -046141 22rsquo3455rsquo-hexachlorobiphenyl 63802 -768 -819 051153 22rsquo44rsquo55rsquo-hexachlorobiphenyl 63802 -856 -819 -037155 22rsquo44rsquo66rsquo-hexachlorobiphenyl 63802 -871 -819 -052156 233rsquo44rsquo5-hexachlorobiphenyl 63802 -782 -819 037158 233rsquo44rsquo6-hexachlorobiphenyl 63802 -766 -819 053171 22rsquo33rsquo44rsquo6-heptachlorobiphenyl 63682 -830 -842 012185 22rsquo3455rsquo6-heptachlorobiphenyl 63682 -846 -842 -004194 22rsquo33rsquo44rsquo55rsquo-octachlorobiphenyl 63295 -916 -914 -002206 22rsquo33rsquo44rsquo55rsquo6-nonachlorobiphenyl 62630 -1026 -1038 012
Average absolute deviation = 033
Table 9b Modeling of the PCBs solubility with Eq (6) based on D(a1EC) - test set
UnauthenticatedDownload Date | 82319 947 PM
518 EA Castro et al Central European Journal of Chemistry 2(3) 2004 500ndash523
n Molecule D(ao0EC) log Sw Eq (7) Residue
- biphenyl 138911 -431 -431 0003 4-monochlorobiphenyl 137273 -520 -519 -0018 24rsquo-dichlorobiphenyl 135764 -528 -600 07211 33rsquo-dichlorobiphenyl 135764 -580 -600 02012 34-dichlorobiphenyl 135764 -639 -600 -03915 44rsquo-dichlorobiphenyl 135764 -656 -600 -05618 22rsquo5-trichlorobiphenyl 134963 -602 -643 04131 24rsquo5-trichlorobiphenyl 134963 -625 -643 01837 344rsquo-trichlorobiphenyl 134963 -706 -643 -06344 22rsquo35rsquo-tetrachlorobiphenyl 133260 -647 -735 08852 22rsquo55rsquo-tetrachlorobiphenyl 133260 -700 -735 03566 23rsquo44rsquo-tetrachlorobiphenyl 133260 -668 -735 06775 244rsquo6-tetrachlorobiphenyl 133260 -694 -735 04177 33rsquo44rsquo-tetrachlorobiphenyl 133260 -853 -735 -11880 33rsquo55rsquo-tetrachlorobiphenyl 133260 -854 -735 -11983 22rsquo33rsquo5-pentachlorobiphenyl 133252 -696 -735 03986 22rsquo345-pentachlorobiphenyl 133252 -721 -735 01487 22rsquo345rsquo-pentachlorobiphenyl 133252 -791 -735 -05688 22rsquo346-pentachlorobiphenyl 133252 -743 -735 -008101 22rsquo455rsquo-pentachlorobiphenyl 133252 -733 -735 002104 22rsquo466rsquo-pentachlorobiphenyl 133252 -732 -735 003118 23rsquo44rsquo5-pentachlorobiphenyl 133252 -739 -735 -004128 22rsquo33rsquo44rsquo-hexachlorobiphenyl 131692 -901 -819 -082129 22rsquo33rsquo45-hexachlorobiphenyl 131692 -807 -819 012138 22rsquo344rsquo5rsquo-hexachlorobiphenyl 131692 -832 -819 -013151 22rsquo355rsquo6-hexachlorobiphenyl 131692 -742 -819 077183 22rsquo344rsquo5rsquo6-heptachlorobiphenyl 131261 -792 -843 051187 22rsquo34rsquo55rsquo6-heptachlorobiphenyl 131261 -894 -843 -051202 22rsquo33rsquo55rsquo66rsquo-octachlorobiphenyl 129924 -915 -915 000208 22rsquo33rsquo455rsquo66rsquo-nonachlorobiphenyl 127599 -1041 -1040 -001209 decachlorobiphenyl 125352 -1162 -1161 -001
Average absolute deviation = 038
Table 10a Modeling of the PCBs solubility with Eq (7) based on D(ao0EC) - training set
UnauthenticatedDownload Date | 82319 947 PM
EA Castro et al Central European Journal of Chemistry 2(3) 2004 500ndash523 519
n Molecule D(ao0EC) log Sw Eq (7) Residue
1 2-monochlorobiphenyl 137273 -454 -519 0654 22rsquo-dichlorobiphenyl 135764 -527 -600 07310 26-dichlorobiphenyl 135764 -521 -600 07922 234rsquo-trichlorobiphenyl 134963 -626 -643 01724 236-trichlorobiphenyl 134963 -629 -643 01426 23rsquo5-trichlorobiphenyl 134963 -601 -643 04228 244rsquo-trichlorobiphenyl 134963 -621 -643 02229 245-trichlorobiphenyl 134963 -627 -643 01630 246-trichlorobiphenyl 134963 -614 -643 02933 2rsquo34-trichlorobiphenyl 134963 -629 -643 01440 22rsquo33rsquo-tetrachlorobiphenyl 133260 -728 -735 00747 22rsquo44rsquo-tetrachlorobiphenyl 133260 -651 -735 08449 22rsquo45rsquo-tetrachlorobiphenyl 133260 -657 -735 07853 22rsquo56rsquo-tetrachlorobiphenyl 133260 -708 -735 02754 22rsquo66rsquo-tetrachlorobiphenyl 133260 -721 -735 01461 2345-tetrachlorobiphenyl 133260 -716 -735 01970 23rsquo4rsquo5-tetrachlorobiphenyl 133260 -725 -735 01082 22rsquo33rsquo4-pentachlorobiphenyl 133252 -705 -735 030116 23456-pentachlorobiphenyl 133252 -792 -735 -057134 22rsquo33rsquo56-hexachlorobiphenyl 131692 -860 -819 -041136 22rsquo33rsquo66rsquo-hexachlorobiphenyl 131692 -865 -819 -046141 22rsquo3455rsquo-hexachlorobiphenyl 131692 -768 -819 051153 22rsquo44rsquo55rsquo-hexachlorobiphenyl 131692 -856 -819 -037155 22rsquo44rsquo66rsquo-hexachlorobiphenyl 131692 -871 -819 -052156 233rsquo44rsquo5-hexachlorobiphenyl 131692 -782 -819 037158 233rsquo44rsquo6-hexachlorobiphenyl 131692 -766 -819 053171 22rsquo33rsquo44rsquo6-heptachlorobiphenyl 131261 -830 -843 013185 22rsquo3455rsquo6-heptachlorobiphenyl 131261 -846 -843 -003194 22rsquo33rsquo44rsquo55rsquo-octachlorobiphenyl 129924 -916 -915 -001206 22rsquo33rsquo44rsquo55rsquo6-nonachlorobiphenyl 127599 -1026 -1040 014
Average absolute deviation = 035
Table 10b Modeling of the PCBs solubility with Eq (7) based on D(ao0EC) - test set
UnauthenticatedDownload Date | 82319 947 PM
520 EA Castro et al Central European Journal of Chemistry 2(3) 2004 500ndash523
n Molecule D(ao1EC) log Sw Eq(8) Residue
- biphenyl 210491 -431 -430 -0013 4-monochlorobiphenyl 207973 -520 -519 -0018 24rsquo-dichlorobiphenyl 206194 -528 -582 05411 33rsquo-dichlorobiphenyl 206185 -580 -583 00312 34-dichlorobiphenyl 205306 -639 -614 -02515 44rsquo-dichlorobiphenyl 205075 -656 -622 -03418 22rsquo5-trichlorobiphenyl 205681 -602 -601 -00131 24rsquo5-trichlorobiphenyl 204562 -625 -640 01537 344rsquo-trichlorobiphenyl 203119 -706 -691 -01544 22rsquo35rsquo-tetrachlorobiphenyl 202897 -647 -699 05252 22rsquo55rsquo-tetrachlorobiphenyl 203245 -700 -687 -01366 23rsquo44rsquo-tetrachlorobiphenyl 201085 -668 -764 09675 244rsquo6-tetrachlorobiphenyl 201889 -694 -735 04177 33rsquo44rsquo-tetrachlorobiphenyl 200359 -853 -789 -06480 33rsquo55rsquo-tetrachlorobiphenyl 201793 -854 -738 -1168 22rsquo33rsquo5-pentachlorobiphenyl 201662 -696 -743 04786 22rsquo345-pentachlorobiphenyl 202421 -721 -716 -00587 22rsquo345rsquo-pentachlorobiphenyl 202019 -791 -730 -06188 22rsquo346-pentachlorobiphenyl 202499 -743 -713 -030101 22rsquo455rsquo-pentachlorobiphenyl 201479 -733 -750 017104 22rsquo466rsquo-pentachlorobiphenyl 202925 -732 -698 -034118 23rsquo44rsquo5-pentachlorobiphenyl 200036 -739 -801 062128 22rsquo33rsquo44rsquo-hexachlorobiphenyl 199268 -901 -828 -073129 22rsquo33rsquo45-hexachlorobiphenyl 199823 -807 -808 001138 22rsquo344rsquo5rsquo-hexachlorobiphenyl 198728 -832 -847 015151 22rsquo355rsquo6-hexachlorobiphenyl 200054 -742 -800 058183 22rsquo344rsquo5rsquo6-heptachlorobiphenyl 198958 -792 -839 047187 22rsquo34rsquo55rsquo6-heptachlorobiphenyl 198763 -894 -846 -048202 22rsquo33rsquo55rsquo66rsquo-octachlorobiphenyl 196833 -915 -914 -001208 22rsquo33rsquo455rsquo66rsquo-nonachlorobiphenyl 193267 -1041 -1041 000209 decachlorobiphenyl 189910 -1162 -1160 -002
Average absolute deviation = 033
Table 11a Modeling of the PCBs solubility with Eq (8) based on D(ao1EC) - training set
UnauthenticatedDownload Date | 82319 947 PM
EA Castro et al Central European Journal of Chemistry 2(3) 2004 500ndash523 521
n Molecule D(ao1EC) log Sw Eq(8) Residue
1 2-monochlorobiphenyl 209092 -454 -480 0264 22rsquo-dichlorobiphenyl 207313 -527 -543 01610 26-dichlorobiphenyl 207391 -521 -540 01922 234rsquo-trichlorobiphenyl 204214 -626 -653 02724 236-trichlorobiphenyl 205411 -629 -610 -01926 23rsquo5-trichlorobiphenyl 205117 -601 -621 02028 244rsquo-trichlorobiphenyl 203845 -621 -666 04529 245-trichlorobiphenyl 204076 -627 -657 03030 246-trichlorobiphenyl 204880 -614 -629 01533 2rsquo34-trichlorobiphenyl 204238 -629 -652 02340 22rsquo33rsquo-tetrachlorobiphenyl 202549 -728 -712 -01647 22rsquo44rsquo-tetrachlorobiphenyl 200359 -651 -789 13849 22rsquo45rsquo-tetrachlorobiphenyl 202528 -657 -712 05553 22rsquo56rsquo-tetrachlorobiphenyl 203887 -708 -664 -04454 22rsquo66rsquo-tetrachlorobiphenyl 204529 -721 -641 -08061 2345-tetrachlorobiphenyl 202582 -716 -710 -00670 23rsquo4rsquo5-tetrachlorobiphenyl 201802 -725 -738 01382 22rsquo33rsquo4-pentachlorobiphenyl 201671 -705 -743 038116 23456-pentachlorobiphenyl 202877 -792 -700 -092134 22rsquo33rsquo56-hexachlorobiphenyl 199706 -860 -812 -048136 22rsquo33rsquo66rsquo-hexachlorobiphenyl 200858 -865 -772 -093141 22rsquo3455rsquo-hexachlorobiphenyl 200171 -768 -796 028153 22rsquo44rsquo55rsquo-hexachlorobiphenyl 198188 -856 -866 010155 22rsquo44rsquo66rsquo-hexachlorobiphenyl 199796 -871 -809 -062156 233rsquo44rsquo5-hexachlorobiphenyl 198728 -782 -847 065158 233rsquo44rsquo6-hexachlorobiphenyl 198806 -766 -844 078171 22rsquo33rsquo44rsquo6-heptachlorobiphenyl 199498 -830 -820 -010185 22rsquo3455rsquo6-heptachlorobiphenyl 200941 -846 -769 -077194 22rsquo33rsquo44rsquo55rsquo-octachlorobiphenyl 197067 -916 -906 -010206 22rsquo33rsquo44rsquo55rsquo6-nonachlorobiphenyl 193384 -1026 -1037 011
Average absolute deviation = 040
Table 11b Modeling of the PCBs solubility with Eq (8) based on D(ao1EC) - test set
UnauthenticatedDownload Date | 82319 947 PM
522 EA Castro et al Central European Journal of Chemistry 2(3) 2004 500ndash523
n Molecule D(aNNC) log Sw Eq (9) Residue
- biphenyl 56206 -431 -433 0023 4-monochlorobiphenyl 55669 -520 -523 0038 24rsquo-dichlorobiphenyl 55179 -528 -604 07611 33rsquo-dichlorobiphenyl 55179 -580 -604 02412 34-dichlorobiphenyl 55179 -639 -604 -03515 44rsquo-dichlorobiphenyl 55179 -656 -604 -05218 22rsquo5-trichlorobiphenyl 54920 -602 -647 04531 24rsquo5-trichlorobiphenyl 54920 -625 -647 02237 344rsquo-trichlorobiphenyl 54920 -706 -647 -05944 22rsquo35rsquo-tetrachlorobiphenyl 54370 -647 -738 09152 22rsquo55rsquo-tetrachlorobiphenyl 54370 -700 -738 03866 23rsquo44rsquo-tetrachlorobiphenyl 54370 -668 -738 07075 244rsquo6-tetrachlorobiphenyl 54370 -694 -738 04477 33rsquo44rsquo-tetrachlorobiphenyl 54370 -853 -738 -11580 33rsquo55rsquo-tetrachlorobiphenyl 54370 -854 -738 -11683 22rsquo33rsquo5-pentachlorobiphenyl 54359 -696 -740 04486 22rsquo345-pentachlorobiphenyl 54359 -721 -740 01987 22rsquo345rsquo-pentachlorobiphenyl 54359 -791 -740 -05188 22rsquo346-pentachlorobiphenyl 54359 -743 -740 -003101 22rsquo455rsquo-pentachlorobiphenyl 54359 -733 -740 007104 22rsquo466rsquo-pentachlorobiphenyl 54359 -732 -740 008118 23rsquo44rsquo5-pentachlorobiphenyl 54359 -739 -740 001128 22rsquo33rsquo44rsquo-hexachlorobiphenyl 53860 -901 -823 -078129 22rsquo33rsquo45-hexachlorobiphenyl 53860 -807 -823 016138 22rsquo344rsquo5rsquo-hexachlorobiphenyl 53860 -832 -823 -009151 22rsquo355rsquo6-hexachlorobiphenyl 53860 -742 -823 081183 22rsquo344rsquo5rsquo6-heptachlorobiphenyl 53719 -792 -846 054187 22rsquo34rsquo55rsquo6-heptachlorobiphenyl 53719 -894 -846 -048202 22rsquo33rsquo55rsquo66rsquo-octachlorobiphenyl 53289 -915 -917 002208 22rsquo33rsquo455rsquo66rsquo-nonachlorobiphenyl 52524 -1041 -1044 003209 decachlorobiphenyl 51801 -1162 -1164 002
Average absolute deviation = 039
Table 12a Model of the PCBs solubility with Eq (9) based on D(aNNC) - training set
UnauthenticatedDownload Date | 82319 947 PM
EA Castro et al Central European Journal of Chemistry 2(3) 2004 500ndash523 523
n Molecule D(aNNC) log Sw Eq (9) Residue
1 2-monochlorobiphenyl 55669 -454 -523 0694 22rsquo-dichlorobiphenyl 55179 -527 -604 07710 26-dichlorobiphenyl 55179 -521 -604 08322 234rsquo-trichlorobiphenyl 54920 -626 -647 02124 236-trichlorobiphenyl 54920 -629 -647 01826 23rsquo5-trichlorobiphenyl 54920 -601 -647 04628 244rsquo-trichlorobiphenyl 54920 -621 -647 02629 245-trichlorobiphenyl 54920 -627 -647 02030 246-trichlorobiphenyl 54920 -614 -647 03333 2rsquo34-trichlorobiphenyl 54920 -629 -647 01840 22rsquo33rsquo-tetrachlorobiphenyl 54370 -728 -738 01047 22rsquo44rsquo-tetrachlorobiphenyl 54370 -651 -738 08749 22rsquo45rsquo-tetrachlorobiphenyl 54370 -657 -738 08153 22rsquo56rsquo-tetrachlorobiphenyl 54370 -708 -738 03054 22rsquo66rsquo-tetrachlorobiphenyl 54370 -721 -738 01761 2345-tetrachlorobiphenyl 54370 -716 -738 02270 23rsquo4rsquo5-tetrachlorobiphenyl 54370 -725 -738 01382 22rsquo33rsquo4-pentachlorobiphenyl 54359 -705 -740 035116 23456-pentachlorobiphenyl 54359 -792 -740 -052134 22rsquo33rsquo56-hexachlorobiphenyl 53860 -860 -823 -037136 22rsquo33rsquo66rsquo-hexachlorobiphenyl 53860 -865 -823 -042141 22rsquo3455rsquo-hexachlorobiphenyl 53860 -768 -823 055153 22rsquo44rsquo55rsquo-hexachlorobiphenyl 53860 -856 -823 -033155 22rsquo44rsquo66rsquo-hexachlorobiphenyl 53860 -871 -823 -048156 233rsquo44rsquo5-hexachlorobiphenyl 53860 -782 -823 041158 233rsquo44rsquo6-hexachlorobiphenyl 53860 -766 -823 057171 22rsquo33rsquo44rsquo6-heptachlorobiphenyl 53719 -830 -846 016185 22rsquo3455rsquo6-heptachlorobiphenyl 53719 -846 -846 000194 22rsquo33rsquo44rsquo55rsquo-octachlorobiphenyl 53289 -916 -917 001206 22rsquo33rsquo44rsquo55rsquo6-nonachlorobiphenyl 52524 -1026 -1044 018
Average absolute deviation = 037
Table 12b Model of the PCBs solubility with Eq (9) based on D(aNNC) - test set
UnauthenticatedDownload Date | 82319 947 PM
EA Castro et al Central European Journal of Chemistry 2(3) 2004 500ndash523 517
n Molecule D(a1EC) log Sw Eq (6) Residue
1 2-monochlorobiphenyl 65406 -454 -519 0654 22rsquo-dichlorobiphenyl 64978 -527 -599 07210 26-dichlorobiphenyl 64978 -521 -599 07822 234rsquo-trichlorobiphenyl 64748 -626 -642 01624 236-trichlorobiphenyl 64748 -629 -642 01326 23rsquo5-trichlorobiphenyl 64748 -601 -642 04128 244rsquo-trichlorobiphenyl 64748 -621 -642 02129 245-trichlorobiphenyl 64748 -627 -642 01530 246-trichlorobiphenyl 64748 -614 -642 02833 2rsquo34-trichlorobiphenyl 64748 -629 -642 01340 22rsquo33rsquo-tetrachlorobiphenyl 64261 -728 -733 00547 22rsquo44rsquo-tetrachlorobiphenyl 64261 -651 -733 08249 22rsquo45rsquo-tetrachlorobiphenyl 64261 -657 -733 07653 22rsquo56rsquo-tetrachlorobiphenyl 64261 -708 -733 02554 22rsquo66rsquo-tetrachlorobiphenyl 64261 -721 -733 01261 2345-tetrachlorobiphenyl 64261 -716 -733 01770 23rsquo4rsquo5-tetrachlorobiphenyl 64261 -725 -734 00982 22rsquo33rsquo4-pentachlorobiphenyl 64258 -705 -734 029116 23456-pentachlorobiphenyl 64258 -792 -734 -058134 22rsquo33rsquo56-hexachlorobiphenyl 63802 -860 -819 -041136 22rsquo33rsquo66rsquo-hexachlorobiphenyl 63802 -865 -819 -046141 22rsquo3455rsquo-hexachlorobiphenyl 63802 -768 -819 051153 22rsquo44rsquo55rsquo-hexachlorobiphenyl 63802 -856 -819 -037155 22rsquo44rsquo66rsquo-hexachlorobiphenyl 63802 -871 -819 -052156 233rsquo44rsquo5-hexachlorobiphenyl 63802 -782 -819 037158 233rsquo44rsquo6-hexachlorobiphenyl 63802 -766 -819 053171 22rsquo33rsquo44rsquo6-heptachlorobiphenyl 63682 -830 -842 012185 22rsquo3455rsquo6-heptachlorobiphenyl 63682 -846 -842 -004194 22rsquo33rsquo44rsquo55rsquo-octachlorobiphenyl 63295 -916 -914 -002206 22rsquo33rsquo44rsquo55rsquo6-nonachlorobiphenyl 62630 -1026 -1038 012
Average absolute deviation = 033
Table 9b Modeling of the PCBs solubility with Eq (6) based on D(a1EC) - test set
UnauthenticatedDownload Date | 82319 947 PM
518 EA Castro et al Central European Journal of Chemistry 2(3) 2004 500ndash523
n Molecule D(ao0EC) log Sw Eq (7) Residue
- biphenyl 138911 -431 -431 0003 4-monochlorobiphenyl 137273 -520 -519 -0018 24rsquo-dichlorobiphenyl 135764 -528 -600 07211 33rsquo-dichlorobiphenyl 135764 -580 -600 02012 34-dichlorobiphenyl 135764 -639 -600 -03915 44rsquo-dichlorobiphenyl 135764 -656 -600 -05618 22rsquo5-trichlorobiphenyl 134963 -602 -643 04131 24rsquo5-trichlorobiphenyl 134963 -625 -643 01837 344rsquo-trichlorobiphenyl 134963 -706 -643 -06344 22rsquo35rsquo-tetrachlorobiphenyl 133260 -647 -735 08852 22rsquo55rsquo-tetrachlorobiphenyl 133260 -700 -735 03566 23rsquo44rsquo-tetrachlorobiphenyl 133260 -668 -735 06775 244rsquo6-tetrachlorobiphenyl 133260 -694 -735 04177 33rsquo44rsquo-tetrachlorobiphenyl 133260 -853 -735 -11880 33rsquo55rsquo-tetrachlorobiphenyl 133260 -854 -735 -11983 22rsquo33rsquo5-pentachlorobiphenyl 133252 -696 -735 03986 22rsquo345-pentachlorobiphenyl 133252 -721 -735 01487 22rsquo345rsquo-pentachlorobiphenyl 133252 -791 -735 -05688 22rsquo346-pentachlorobiphenyl 133252 -743 -735 -008101 22rsquo455rsquo-pentachlorobiphenyl 133252 -733 -735 002104 22rsquo466rsquo-pentachlorobiphenyl 133252 -732 -735 003118 23rsquo44rsquo5-pentachlorobiphenyl 133252 -739 -735 -004128 22rsquo33rsquo44rsquo-hexachlorobiphenyl 131692 -901 -819 -082129 22rsquo33rsquo45-hexachlorobiphenyl 131692 -807 -819 012138 22rsquo344rsquo5rsquo-hexachlorobiphenyl 131692 -832 -819 -013151 22rsquo355rsquo6-hexachlorobiphenyl 131692 -742 -819 077183 22rsquo344rsquo5rsquo6-heptachlorobiphenyl 131261 -792 -843 051187 22rsquo34rsquo55rsquo6-heptachlorobiphenyl 131261 -894 -843 -051202 22rsquo33rsquo55rsquo66rsquo-octachlorobiphenyl 129924 -915 -915 000208 22rsquo33rsquo455rsquo66rsquo-nonachlorobiphenyl 127599 -1041 -1040 -001209 decachlorobiphenyl 125352 -1162 -1161 -001
Average absolute deviation = 038
Table 10a Modeling of the PCBs solubility with Eq (7) based on D(ao0EC) - training set
UnauthenticatedDownload Date | 82319 947 PM
EA Castro et al Central European Journal of Chemistry 2(3) 2004 500ndash523 519
n Molecule D(ao0EC) log Sw Eq (7) Residue
1 2-monochlorobiphenyl 137273 -454 -519 0654 22rsquo-dichlorobiphenyl 135764 -527 -600 07310 26-dichlorobiphenyl 135764 -521 -600 07922 234rsquo-trichlorobiphenyl 134963 -626 -643 01724 236-trichlorobiphenyl 134963 -629 -643 01426 23rsquo5-trichlorobiphenyl 134963 -601 -643 04228 244rsquo-trichlorobiphenyl 134963 -621 -643 02229 245-trichlorobiphenyl 134963 -627 -643 01630 246-trichlorobiphenyl 134963 -614 -643 02933 2rsquo34-trichlorobiphenyl 134963 -629 -643 01440 22rsquo33rsquo-tetrachlorobiphenyl 133260 -728 -735 00747 22rsquo44rsquo-tetrachlorobiphenyl 133260 -651 -735 08449 22rsquo45rsquo-tetrachlorobiphenyl 133260 -657 -735 07853 22rsquo56rsquo-tetrachlorobiphenyl 133260 -708 -735 02754 22rsquo66rsquo-tetrachlorobiphenyl 133260 -721 -735 01461 2345-tetrachlorobiphenyl 133260 -716 -735 01970 23rsquo4rsquo5-tetrachlorobiphenyl 133260 -725 -735 01082 22rsquo33rsquo4-pentachlorobiphenyl 133252 -705 -735 030116 23456-pentachlorobiphenyl 133252 -792 -735 -057134 22rsquo33rsquo56-hexachlorobiphenyl 131692 -860 -819 -041136 22rsquo33rsquo66rsquo-hexachlorobiphenyl 131692 -865 -819 -046141 22rsquo3455rsquo-hexachlorobiphenyl 131692 -768 -819 051153 22rsquo44rsquo55rsquo-hexachlorobiphenyl 131692 -856 -819 -037155 22rsquo44rsquo66rsquo-hexachlorobiphenyl 131692 -871 -819 -052156 233rsquo44rsquo5-hexachlorobiphenyl 131692 -782 -819 037158 233rsquo44rsquo6-hexachlorobiphenyl 131692 -766 -819 053171 22rsquo33rsquo44rsquo6-heptachlorobiphenyl 131261 -830 -843 013185 22rsquo3455rsquo6-heptachlorobiphenyl 131261 -846 -843 -003194 22rsquo33rsquo44rsquo55rsquo-octachlorobiphenyl 129924 -916 -915 -001206 22rsquo33rsquo44rsquo55rsquo6-nonachlorobiphenyl 127599 -1026 -1040 014
Average absolute deviation = 035
Table 10b Modeling of the PCBs solubility with Eq (7) based on D(ao0EC) - test set
UnauthenticatedDownload Date | 82319 947 PM
520 EA Castro et al Central European Journal of Chemistry 2(3) 2004 500ndash523
n Molecule D(ao1EC) log Sw Eq(8) Residue
- biphenyl 210491 -431 -430 -0013 4-monochlorobiphenyl 207973 -520 -519 -0018 24rsquo-dichlorobiphenyl 206194 -528 -582 05411 33rsquo-dichlorobiphenyl 206185 -580 -583 00312 34-dichlorobiphenyl 205306 -639 -614 -02515 44rsquo-dichlorobiphenyl 205075 -656 -622 -03418 22rsquo5-trichlorobiphenyl 205681 -602 -601 -00131 24rsquo5-trichlorobiphenyl 204562 -625 -640 01537 344rsquo-trichlorobiphenyl 203119 -706 -691 -01544 22rsquo35rsquo-tetrachlorobiphenyl 202897 -647 -699 05252 22rsquo55rsquo-tetrachlorobiphenyl 203245 -700 -687 -01366 23rsquo44rsquo-tetrachlorobiphenyl 201085 -668 -764 09675 244rsquo6-tetrachlorobiphenyl 201889 -694 -735 04177 33rsquo44rsquo-tetrachlorobiphenyl 200359 -853 -789 -06480 33rsquo55rsquo-tetrachlorobiphenyl 201793 -854 -738 -1168 22rsquo33rsquo5-pentachlorobiphenyl 201662 -696 -743 04786 22rsquo345-pentachlorobiphenyl 202421 -721 -716 -00587 22rsquo345rsquo-pentachlorobiphenyl 202019 -791 -730 -06188 22rsquo346-pentachlorobiphenyl 202499 -743 -713 -030101 22rsquo455rsquo-pentachlorobiphenyl 201479 -733 -750 017104 22rsquo466rsquo-pentachlorobiphenyl 202925 -732 -698 -034118 23rsquo44rsquo5-pentachlorobiphenyl 200036 -739 -801 062128 22rsquo33rsquo44rsquo-hexachlorobiphenyl 199268 -901 -828 -073129 22rsquo33rsquo45-hexachlorobiphenyl 199823 -807 -808 001138 22rsquo344rsquo5rsquo-hexachlorobiphenyl 198728 -832 -847 015151 22rsquo355rsquo6-hexachlorobiphenyl 200054 -742 -800 058183 22rsquo344rsquo5rsquo6-heptachlorobiphenyl 198958 -792 -839 047187 22rsquo34rsquo55rsquo6-heptachlorobiphenyl 198763 -894 -846 -048202 22rsquo33rsquo55rsquo66rsquo-octachlorobiphenyl 196833 -915 -914 -001208 22rsquo33rsquo455rsquo66rsquo-nonachlorobiphenyl 193267 -1041 -1041 000209 decachlorobiphenyl 189910 -1162 -1160 -002
Average absolute deviation = 033
Table 11a Modeling of the PCBs solubility with Eq (8) based on D(ao1EC) - training set
UnauthenticatedDownload Date | 82319 947 PM
EA Castro et al Central European Journal of Chemistry 2(3) 2004 500ndash523 521
n Molecule D(ao1EC) log Sw Eq(8) Residue
1 2-monochlorobiphenyl 209092 -454 -480 0264 22rsquo-dichlorobiphenyl 207313 -527 -543 01610 26-dichlorobiphenyl 207391 -521 -540 01922 234rsquo-trichlorobiphenyl 204214 -626 -653 02724 236-trichlorobiphenyl 205411 -629 -610 -01926 23rsquo5-trichlorobiphenyl 205117 -601 -621 02028 244rsquo-trichlorobiphenyl 203845 -621 -666 04529 245-trichlorobiphenyl 204076 -627 -657 03030 246-trichlorobiphenyl 204880 -614 -629 01533 2rsquo34-trichlorobiphenyl 204238 -629 -652 02340 22rsquo33rsquo-tetrachlorobiphenyl 202549 -728 -712 -01647 22rsquo44rsquo-tetrachlorobiphenyl 200359 -651 -789 13849 22rsquo45rsquo-tetrachlorobiphenyl 202528 -657 -712 05553 22rsquo56rsquo-tetrachlorobiphenyl 203887 -708 -664 -04454 22rsquo66rsquo-tetrachlorobiphenyl 204529 -721 -641 -08061 2345-tetrachlorobiphenyl 202582 -716 -710 -00670 23rsquo4rsquo5-tetrachlorobiphenyl 201802 -725 -738 01382 22rsquo33rsquo4-pentachlorobiphenyl 201671 -705 -743 038116 23456-pentachlorobiphenyl 202877 -792 -700 -092134 22rsquo33rsquo56-hexachlorobiphenyl 199706 -860 -812 -048136 22rsquo33rsquo66rsquo-hexachlorobiphenyl 200858 -865 -772 -093141 22rsquo3455rsquo-hexachlorobiphenyl 200171 -768 -796 028153 22rsquo44rsquo55rsquo-hexachlorobiphenyl 198188 -856 -866 010155 22rsquo44rsquo66rsquo-hexachlorobiphenyl 199796 -871 -809 -062156 233rsquo44rsquo5-hexachlorobiphenyl 198728 -782 -847 065158 233rsquo44rsquo6-hexachlorobiphenyl 198806 -766 -844 078171 22rsquo33rsquo44rsquo6-heptachlorobiphenyl 199498 -830 -820 -010185 22rsquo3455rsquo6-heptachlorobiphenyl 200941 -846 -769 -077194 22rsquo33rsquo44rsquo55rsquo-octachlorobiphenyl 197067 -916 -906 -010206 22rsquo33rsquo44rsquo55rsquo6-nonachlorobiphenyl 193384 -1026 -1037 011
Average absolute deviation = 040
Table 11b Modeling of the PCBs solubility with Eq (8) based on D(ao1EC) - test set
UnauthenticatedDownload Date | 82319 947 PM
522 EA Castro et al Central European Journal of Chemistry 2(3) 2004 500ndash523
n Molecule D(aNNC) log Sw Eq (9) Residue
- biphenyl 56206 -431 -433 0023 4-monochlorobiphenyl 55669 -520 -523 0038 24rsquo-dichlorobiphenyl 55179 -528 -604 07611 33rsquo-dichlorobiphenyl 55179 -580 -604 02412 34-dichlorobiphenyl 55179 -639 -604 -03515 44rsquo-dichlorobiphenyl 55179 -656 -604 -05218 22rsquo5-trichlorobiphenyl 54920 -602 -647 04531 24rsquo5-trichlorobiphenyl 54920 -625 -647 02237 344rsquo-trichlorobiphenyl 54920 -706 -647 -05944 22rsquo35rsquo-tetrachlorobiphenyl 54370 -647 -738 09152 22rsquo55rsquo-tetrachlorobiphenyl 54370 -700 -738 03866 23rsquo44rsquo-tetrachlorobiphenyl 54370 -668 -738 07075 244rsquo6-tetrachlorobiphenyl 54370 -694 -738 04477 33rsquo44rsquo-tetrachlorobiphenyl 54370 -853 -738 -11580 33rsquo55rsquo-tetrachlorobiphenyl 54370 -854 -738 -11683 22rsquo33rsquo5-pentachlorobiphenyl 54359 -696 -740 04486 22rsquo345-pentachlorobiphenyl 54359 -721 -740 01987 22rsquo345rsquo-pentachlorobiphenyl 54359 -791 -740 -05188 22rsquo346-pentachlorobiphenyl 54359 -743 -740 -003101 22rsquo455rsquo-pentachlorobiphenyl 54359 -733 -740 007104 22rsquo466rsquo-pentachlorobiphenyl 54359 -732 -740 008118 23rsquo44rsquo5-pentachlorobiphenyl 54359 -739 -740 001128 22rsquo33rsquo44rsquo-hexachlorobiphenyl 53860 -901 -823 -078129 22rsquo33rsquo45-hexachlorobiphenyl 53860 -807 -823 016138 22rsquo344rsquo5rsquo-hexachlorobiphenyl 53860 -832 -823 -009151 22rsquo355rsquo6-hexachlorobiphenyl 53860 -742 -823 081183 22rsquo344rsquo5rsquo6-heptachlorobiphenyl 53719 -792 -846 054187 22rsquo34rsquo55rsquo6-heptachlorobiphenyl 53719 -894 -846 -048202 22rsquo33rsquo55rsquo66rsquo-octachlorobiphenyl 53289 -915 -917 002208 22rsquo33rsquo455rsquo66rsquo-nonachlorobiphenyl 52524 -1041 -1044 003209 decachlorobiphenyl 51801 -1162 -1164 002
Average absolute deviation = 039
Table 12a Model of the PCBs solubility with Eq (9) based on D(aNNC) - training set
UnauthenticatedDownload Date | 82319 947 PM
EA Castro et al Central European Journal of Chemistry 2(3) 2004 500ndash523 523
n Molecule D(aNNC) log Sw Eq (9) Residue
1 2-monochlorobiphenyl 55669 -454 -523 0694 22rsquo-dichlorobiphenyl 55179 -527 -604 07710 26-dichlorobiphenyl 55179 -521 -604 08322 234rsquo-trichlorobiphenyl 54920 -626 -647 02124 236-trichlorobiphenyl 54920 -629 -647 01826 23rsquo5-trichlorobiphenyl 54920 -601 -647 04628 244rsquo-trichlorobiphenyl 54920 -621 -647 02629 245-trichlorobiphenyl 54920 -627 -647 02030 246-trichlorobiphenyl 54920 -614 -647 03333 2rsquo34-trichlorobiphenyl 54920 -629 -647 01840 22rsquo33rsquo-tetrachlorobiphenyl 54370 -728 -738 01047 22rsquo44rsquo-tetrachlorobiphenyl 54370 -651 -738 08749 22rsquo45rsquo-tetrachlorobiphenyl 54370 -657 -738 08153 22rsquo56rsquo-tetrachlorobiphenyl 54370 -708 -738 03054 22rsquo66rsquo-tetrachlorobiphenyl 54370 -721 -738 01761 2345-tetrachlorobiphenyl 54370 -716 -738 02270 23rsquo4rsquo5-tetrachlorobiphenyl 54370 -725 -738 01382 22rsquo33rsquo4-pentachlorobiphenyl 54359 -705 -740 035116 23456-pentachlorobiphenyl 54359 -792 -740 -052134 22rsquo33rsquo56-hexachlorobiphenyl 53860 -860 -823 -037136 22rsquo33rsquo66rsquo-hexachlorobiphenyl 53860 -865 -823 -042141 22rsquo3455rsquo-hexachlorobiphenyl 53860 -768 -823 055153 22rsquo44rsquo55rsquo-hexachlorobiphenyl 53860 -856 -823 -033155 22rsquo44rsquo66rsquo-hexachlorobiphenyl 53860 -871 -823 -048156 233rsquo44rsquo5-hexachlorobiphenyl 53860 -782 -823 041158 233rsquo44rsquo6-hexachlorobiphenyl 53860 -766 -823 057171 22rsquo33rsquo44rsquo6-heptachlorobiphenyl 53719 -830 -846 016185 22rsquo3455rsquo6-heptachlorobiphenyl 53719 -846 -846 000194 22rsquo33rsquo44rsquo55rsquo-octachlorobiphenyl 53289 -916 -917 001206 22rsquo33rsquo44rsquo55rsquo6-nonachlorobiphenyl 52524 -1026 -1044 018
Average absolute deviation = 037
Table 12b Model of the PCBs solubility with Eq (9) based on D(aNNC) - test set
UnauthenticatedDownload Date | 82319 947 PM
518 EA Castro et al Central European Journal of Chemistry 2(3) 2004 500ndash523
n Molecule D(ao0EC) log Sw Eq (7) Residue
- biphenyl 138911 -431 -431 0003 4-monochlorobiphenyl 137273 -520 -519 -0018 24rsquo-dichlorobiphenyl 135764 -528 -600 07211 33rsquo-dichlorobiphenyl 135764 -580 -600 02012 34-dichlorobiphenyl 135764 -639 -600 -03915 44rsquo-dichlorobiphenyl 135764 -656 -600 -05618 22rsquo5-trichlorobiphenyl 134963 -602 -643 04131 24rsquo5-trichlorobiphenyl 134963 -625 -643 01837 344rsquo-trichlorobiphenyl 134963 -706 -643 -06344 22rsquo35rsquo-tetrachlorobiphenyl 133260 -647 -735 08852 22rsquo55rsquo-tetrachlorobiphenyl 133260 -700 -735 03566 23rsquo44rsquo-tetrachlorobiphenyl 133260 -668 -735 06775 244rsquo6-tetrachlorobiphenyl 133260 -694 -735 04177 33rsquo44rsquo-tetrachlorobiphenyl 133260 -853 -735 -11880 33rsquo55rsquo-tetrachlorobiphenyl 133260 -854 -735 -11983 22rsquo33rsquo5-pentachlorobiphenyl 133252 -696 -735 03986 22rsquo345-pentachlorobiphenyl 133252 -721 -735 01487 22rsquo345rsquo-pentachlorobiphenyl 133252 -791 -735 -05688 22rsquo346-pentachlorobiphenyl 133252 -743 -735 -008101 22rsquo455rsquo-pentachlorobiphenyl 133252 -733 -735 002104 22rsquo466rsquo-pentachlorobiphenyl 133252 -732 -735 003118 23rsquo44rsquo5-pentachlorobiphenyl 133252 -739 -735 -004128 22rsquo33rsquo44rsquo-hexachlorobiphenyl 131692 -901 -819 -082129 22rsquo33rsquo45-hexachlorobiphenyl 131692 -807 -819 012138 22rsquo344rsquo5rsquo-hexachlorobiphenyl 131692 -832 -819 -013151 22rsquo355rsquo6-hexachlorobiphenyl 131692 -742 -819 077183 22rsquo344rsquo5rsquo6-heptachlorobiphenyl 131261 -792 -843 051187 22rsquo34rsquo55rsquo6-heptachlorobiphenyl 131261 -894 -843 -051202 22rsquo33rsquo55rsquo66rsquo-octachlorobiphenyl 129924 -915 -915 000208 22rsquo33rsquo455rsquo66rsquo-nonachlorobiphenyl 127599 -1041 -1040 -001209 decachlorobiphenyl 125352 -1162 -1161 -001
Average absolute deviation = 038
Table 10a Modeling of the PCBs solubility with Eq (7) based on D(ao0EC) - training set
UnauthenticatedDownload Date | 82319 947 PM
EA Castro et al Central European Journal of Chemistry 2(3) 2004 500ndash523 519
n Molecule D(ao0EC) log Sw Eq (7) Residue
1 2-monochlorobiphenyl 137273 -454 -519 0654 22rsquo-dichlorobiphenyl 135764 -527 -600 07310 26-dichlorobiphenyl 135764 -521 -600 07922 234rsquo-trichlorobiphenyl 134963 -626 -643 01724 236-trichlorobiphenyl 134963 -629 -643 01426 23rsquo5-trichlorobiphenyl 134963 -601 -643 04228 244rsquo-trichlorobiphenyl 134963 -621 -643 02229 245-trichlorobiphenyl 134963 -627 -643 01630 246-trichlorobiphenyl 134963 -614 -643 02933 2rsquo34-trichlorobiphenyl 134963 -629 -643 01440 22rsquo33rsquo-tetrachlorobiphenyl 133260 -728 -735 00747 22rsquo44rsquo-tetrachlorobiphenyl 133260 -651 -735 08449 22rsquo45rsquo-tetrachlorobiphenyl 133260 -657 -735 07853 22rsquo56rsquo-tetrachlorobiphenyl 133260 -708 -735 02754 22rsquo66rsquo-tetrachlorobiphenyl 133260 -721 -735 01461 2345-tetrachlorobiphenyl 133260 -716 -735 01970 23rsquo4rsquo5-tetrachlorobiphenyl 133260 -725 -735 01082 22rsquo33rsquo4-pentachlorobiphenyl 133252 -705 -735 030116 23456-pentachlorobiphenyl 133252 -792 -735 -057134 22rsquo33rsquo56-hexachlorobiphenyl 131692 -860 -819 -041136 22rsquo33rsquo66rsquo-hexachlorobiphenyl 131692 -865 -819 -046141 22rsquo3455rsquo-hexachlorobiphenyl 131692 -768 -819 051153 22rsquo44rsquo55rsquo-hexachlorobiphenyl 131692 -856 -819 -037155 22rsquo44rsquo66rsquo-hexachlorobiphenyl 131692 -871 -819 -052156 233rsquo44rsquo5-hexachlorobiphenyl 131692 -782 -819 037158 233rsquo44rsquo6-hexachlorobiphenyl 131692 -766 -819 053171 22rsquo33rsquo44rsquo6-heptachlorobiphenyl 131261 -830 -843 013185 22rsquo3455rsquo6-heptachlorobiphenyl 131261 -846 -843 -003194 22rsquo33rsquo44rsquo55rsquo-octachlorobiphenyl 129924 -916 -915 -001206 22rsquo33rsquo44rsquo55rsquo6-nonachlorobiphenyl 127599 -1026 -1040 014
Average absolute deviation = 035
Table 10b Modeling of the PCBs solubility with Eq (7) based on D(ao0EC) - test set
UnauthenticatedDownload Date | 82319 947 PM
520 EA Castro et al Central European Journal of Chemistry 2(3) 2004 500ndash523
n Molecule D(ao1EC) log Sw Eq(8) Residue
- biphenyl 210491 -431 -430 -0013 4-monochlorobiphenyl 207973 -520 -519 -0018 24rsquo-dichlorobiphenyl 206194 -528 -582 05411 33rsquo-dichlorobiphenyl 206185 -580 -583 00312 34-dichlorobiphenyl 205306 -639 -614 -02515 44rsquo-dichlorobiphenyl 205075 -656 -622 -03418 22rsquo5-trichlorobiphenyl 205681 -602 -601 -00131 24rsquo5-trichlorobiphenyl 204562 -625 -640 01537 344rsquo-trichlorobiphenyl 203119 -706 -691 -01544 22rsquo35rsquo-tetrachlorobiphenyl 202897 -647 -699 05252 22rsquo55rsquo-tetrachlorobiphenyl 203245 -700 -687 -01366 23rsquo44rsquo-tetrachlorobiphenyl 201085 -668 -764 09675 244rsquo6-tetrachlorobiphenyl 201889 -694 -735 04177 33rsquo44rsquo-tetrachlorobiphenyl 200359 -853 -789 -06480 33rsquo55rsquo-tetrachlorobiphenyl 201793 -854 -738 -1168 22rsquo33rsquo5-pentachlorobiphenyl 201662 -696 -743 04786 22rsquo345-pentachlorobiphenyl 202421 -721 -716 -00587 22rsquo345rsquo-pentachlorobiphenyl 202019 -791 -730 -06188 22rsquo346-pentachlorobiphenyl 202499 -743 -713 -030101 22rsquo455rsquo-pentachlorobiphenyl 201479 -733 -750 017104 22rsquo466rsquo-pentachlorobiphenyl 202925 -732 -698 -034118 23rsquo44rsquo5-pentachlorobiphenyl 200036 -739 -801 062128 22rsquo33rsquo44rsquo-hexachlorobiphenyl 199268 -901 -828 -073129 22rsquo33rsquo45-hexachlorobiphenyl 199823 -807 -808 001138 22rsquo344rsquo5rsquo-hexachlorobiphenyl 198728 -832 -847 015151 22rsquo355rsquo6-hexachlorobiphenyl 200054 -742 -800 058183 22rsquo344rsquo5rsquo6-heptachlorobiphenyl 198958 -792 -839 047187 22rsquo34rsquo55rsquo6-heptachlorobiphenyl 198763 -894 -846 -048202 22rsquo33rsquo55rsquo66rsquo-octachlorobiphenyl 196833 -915 -914 -001208 22rsquo33rsquo455rsquo66rsquo-nonachlorobiphenyl 193267 -1041 -1041 000209 decachlorobiphenyl 189910 -1162 -1160 -002
Average absolute deviation = 033
Table 11a Modeling of the PCBs solubility with Eq (8) based on D(ao1EC) - training set
UnauthenticatedDownload Date | 82319 947 PM
EA Castro et al Central European Journal of Chemistry 2(3) 2004 500ndash523 521
n Molecule D(ao1EC) log Sw Eq(8) Residue
1 2-monochlorobiphenyl 209092 -454 -480 0264 22rsquo-dichlorobiphenyl 207313 -527 -543 01610 26-dichlorobiphenyl 207391 -521 -540 01922 234rsquo-trichlorobiphenyl 204214 -626 -653 02724 236-trichlorobiphenyl 205411 -629 -610 -01926 23rsquo5-trichlorobiphenyl 205117 -601 -621 02028 244rsquo-trichlorobiphenyl 203845 -621 -666 04529 245-trichlorobiphenyl 204076 -627 -657 03030 246-trichlorobiphenyl 204880 -614 -629 01533 2rsquo34-trichlorobiphenyl 204238 -629 -652 02340 22rsquo33rsquo-tetrachlorobiphenyl 202549 -728 -712 -01647 22rsquo44rsquo-tetrachlorobiphenyl 200359 -651 -789 13849 22rsquo45rsquo-tetrachlorobiphenyl 202528 -657 -712 05553 22rsquo56rsquo-tetrachlorobiphenyl 203887 -708 -664 -04454 22rsquo66rsquo-tetrachlorobiphenyl 204529 -721 -641 -08061 2345-tetrachlorobiphenyl 202582 -716 -710 -00670 23rsquo4rsquo5-tetrachlorobiphenyl 201802 -725 -738 01382 22rsquo33rsquo4-pentachlorobiphenyl 201671 -705 -743 038116 23456-pentachlorobiphenyl 202877 -792 -700 -092134 22rsquo33rsquo56-hexachlorobiphenyl 199706 -860 -812 -048136 22rsquo33rsquo66rsquo-hexachlorobiphenyl 200858 -865 -772 -093141 22rsquo3455rsquo-hexachlorobiphenyl 200171 -768 -796 028153 22rsquo44rsquo55rsquo-hexachlorobiphenyl 198188 -856 -866 010155 22rsquo44rsquo66rsquo-hexachlorobiphenyl 199796 -871 -809 -062156 233rsquo44rsquo5-hexachlorobiphenyl 198728 -782 -847 065158 233rsquo44rsquo6-hexachlorobiphenyl 198806 -766 -844 078171 22rsquo33rsquo44rsquo6-heptachlorobiphenyl 199498 -830 -820 -010185 22rsquo3455rsquo6-heptachlorobiphenyl 200941 -846 -769 -077194 22rsquo33rsquo44rsquo55rsquo-octachlorobiphenyl 197067 -916 -906 -010206 22rsquo33rsquo44rsquo55rsquo6-nonachlorobiphenyl 193384 -1026 -1037 011
Average absolute deviation = 040
Table 11b Modeling of the PCBs solubility with Eq (8) based on D(ao1EC) - test set
UnauthenticatedDownload Date | 82319 947 PM
522 EA Castro et al Central European Journal of Chemistry 2(3) 2004 500ndash523
n Molecule D(aNNC) log Sw Eq (9) Residue
- biphenyl 56206 -431 -433 0023 4-monochlorobiphenyl 55669 -520 -523 0038 24rsquo-dichlorobiphenyl 55179 -528 -604 07611 33rsquo-dichlorobiphenyl 55179 -580 -604 02412 34-dichlorobiphenyl 55179 -639 -604 -03515 44rsquo-dichlorobiphenyl 55179 -656 -604 -05218 22rsquo5-trichlorobiphenyl 54920 -602 -647 04531 24rsquo5-trichlorobiphenyl 54920 -625 -647 02237 344rsquo-trichlorobiphenyl 54920 -706 -647 -05944 22rsquo35rsquo-tetrachlorobiphenyl 54370 -647 -738 09152 22rsquo55rsquo-tetrachlorobiphenyl 54370 -700 -738 03866 23rsquo44rsquo-tetrachlorobiphenyl 54370 -668 -738 07075 244rsquo6-tetrachlorobiphenyl 54370 -694 -738 04477 33rsquo44rsquo-tetrachlorobiphenyl 54370 -853 -738 -11580 33rsquo55rsquo-tetrachlorobiphenyl 54370 -854 -738 -11683 22rsquo33rsquo5-pentachlorobiphenyl 54359 -696 -740 04486 22rsquo345-pentachlorobiphenyl 54359 -721 -740 01987 22rsquo345rsquo-pentachlorobiphenyl 54359 -791 -740 -05188 22rsquo346-pentachlorobiphenyl 54359 -743 -740 -003101 22rsquo455rsquo-pentachlorobiphenyl 54359 -733 -740 007104 22rsquo466rsquo-pentachlorobiphenyl 54359 -732 -740 008118 23rsquo44rsquo5-pentachlorobiphenyl 54359 -739 -740 001128 22rsquo33rsquo44rsquo-hexachlorobiphenyl 53860 -901 -823 -078129 22rsquo33rsquo45-hexachlorobiphenyl 53860 -807 -823 016138 22rsquo344rsquo5rsquo-hexachlorobiphenyl 53860 -832 -823 -009151 22rsquo355rsquo6-hexachlorobiphenyl 53860 -742 -823 081183 22rsquo344rsquo5rsquo6-heptachlorobiphenyl 53719 -792 -846 054187 22rsquo34rsquo55rsquo6-heptachlorobiphenyl 53719 -894 -846 -048202 22rsquo33rsquo55rsquo66rsquo-octachlorobiphenyl 53289 -915 -917 002208 22rsquo33rsquo455rsquo66rsquo-nonachlorobiphenyl 52524 -1041 -1044 003209 decachlorobiphenyl 51801 -1162 -1164 002
Average absolute deviation = 039
Table 12a Model of the PCBs solubility with Eq (9) based on D(aNNC) - training set
UnauthenticatedDownload Date | 82319 947 PM
EA Castro et al Central European Journal of Chemistry 2(3) 2004 500ndash523 523
n Molecule D(aNNC) log Sw Eq (9) Residue
1 2-monochlorobiphenyl 55669 -454 -523 0694 22rsquo-dichlorobiphenyl 55179 -527 -604 07710 26-dichlorobiphenyl 55179 -521 -604 08322 234rsquo-trichlorobiphenyl 54920 -626 -647 02124 236-trichlorobiphenyl 54920 -629 -647 01826 23rsquo5-trichlorobiphenyl 54920 -601 -647 04628 244rsquo-trichlorobiphenyl 54920 -621 -647 02629 245-trichlorobiphenyl 54920 -627 -647 02030 246-trichlorobiphenyl 54920 -614 -647 03333 2rsquo34-trichlorobiphenyl 54920 -629 -647 01840 22rsquo33rsquo-tetrachlorobiphenyl 54370 -728 -738 01047 22rsquo44rsquo-tetrachlorobiphenyl 54370 -651 -738 08749 22rsquo45rsquo-tetrachlorobiphenyl 54370 -657 -738 08153 22rsquo56rsquo-tetrachlorobiphenyl 54370 -708 -738 03054 22rsquo66rsquo-tetrachlorobiphenyl 54370 -721 -738 01761 2345-tetrachlorobiphenyl 54370 -716 -738 02270 23rsquo4rsquo5-tetrachlorobiphenyl 54370 -725 -738 01382 22rsquo33rsquo4-pentachlorobiphenyl 54359 -705 -740 035116 23456-pentachlorobiphenyl 54359 -792 -740 -052134 22rsquo33rsquo56-hexachlorobiphenyl 53860 -860 -823 -037136 22rsquo33rsquo66rsquo-hexachlorobiphenyl 53860 -865 -823 -042141 22rsquo3455rsquo-hexachlorobiphenyl 53860 -768 -823 055153 22rsquo44rsquo55rsquo-hexachlorobiphenyl 53860 -856 -823 -033155 22rsquo44rsquo66rsquo-hexachlorobiphenyl 53860 -871 -823 -048156 233rsquo44rsquo5-hexachlorobiphenyl 53860 -782 -823 041158 233rsquo44rsquo6-hexachlorobiphenyl 53860 -766 -823 057171 22rsquo33rsquo44rsquo6-heptachlorobiphenyl 53719 -830 -846 016185 22rsquo3455rsquo6-heptachlorobiphenyl 53719 -846 -846 000194 22rsquo33rsquo44rsquo55rsquo-octachlorobiphenyl 53289 -916 -917 001206 22rsquo33rsquo44rsquo55rsquo6-nonachlorobiphenyl 52524 -1026 -1044 018
Average absolute deviation = 037
Table 12b Model of the PCBs solubility with Eq (9) based on D(aNNC) - test set
UnauthenticatedDownload Date | 82319 947 PM
EA Castro et al Central European Journal of Chemistry 2(3) 2004 500ndash523 519
n Molecule D(ao0EC) log Sw Eq (7) Residue
1 2-monochlorobiphenyl 137273 -454 -519 0654 22rsquo-dichlorobiphenyl 135764 -527 -600 07310 26-dichlorobiphenyl 135764 -521 -600 07922 234rsquo-trichlorobiphenyl 134963 -626 -643 01724 236-trichlorobiphenyl 134963 -629 -643 01426 23rsquo5-trichlorobiphenyl 134963 -601 -643 04228 244rsquo-trichlorobiphenyl 134963 -621 -643 02229 245-trichlorobiphenyl 134963 -627 -643 01630 246-trichlorobiphenyl 134963 -614 -643 02933 2rsquo34-trichlorobiphenyl 134963 -629 -643 01440 22rsquo33rsquo-tetrachlorobiphenyl 133260 -728 -735 00747 22rsquo44rsquo-tetrachlorobiphenyl 133260 -651 -735 08449 22rsquo45rsquo-tetrachlorobiphenyl 133260 -657 -735 07853 22rsquo56rsquo-tetrachlorobiphenyl 133260 -708 -735 02754 22rsquo66rsquo-tetrachlorobiphenyl 133260 -721 -735 01461 2345-tetrachlorobiphenyl 133260 -716 -735 01970 23rsquo4rsquo5-tetrachlorobiphenyl 133260 -725 -735 01082 22rsquo33rsquo4-pentachlorobiphenyl 133252 -705 -735 030116 23456-pentachlorobiphenyl 133252 -792 -735 -057134 22rsquo33rsquo56-hexachlorobiphenyl 131692 -860 -819 -041136 22rsquo33rsquo66rsquo-hexachlorobiphenyl 131692 -865 -819 -046141 22rsquo3455rsquo-hexachlorobiphenyl 131692 -768 -819 051153 22rsquo44rsquo55rsquo-hexachlorobiphenyl 131692 -856 -819 -037155 22rsquo44rsquo66rsquo-hexachlorobiphenyl 131692 -871 -819 -052156 233rsquo44rsquo5-hexachlorobiphenyl 131692 -782 -819 037158 233rsquo44rsquo6-hexachlorobiphenyl 131692 -766 -819 053171 22rsquo33rsquo44rsquo6-heptachlorobiphenyl 131261 -830 -843 013185 22rsquo3455rsquo6-heptachlorobiphenyl 131261 -846 -843 -003194 22rsquo33rsquo44rsquo55rsquo-octachlorobiphenyl 129924 -916 -915 -001206 22rsquo33rsquo44rsquo55rsquo6-nonachlorobiphenyl 127599 -1026 -1040 014
Average absolute deviation = 035
Table 10b Modeling of the PCBs solubility with Eq (7) based on D(ao0EC) - test set
UnauthenticatedDownload Date | 82319 947 PM
520 EA Castro et al Central European Journal of Chemistry 2(3) 2004 500ndash523
n Molecule D(ao1EC) log Sw Eq(8) Residue
- biphenyl 210491 -431 -430 -0013 4-monochlorobiphenyl 207973 -520 -519 -0018 24rsquo-dichlorobiphenyl 206194 -528 -582 05411 33rsquo-dichlorobiphenyl 206185 -580 -583 00312 34-dichlorobiphenyl 205306 -639 -614 -02515 44rsquo-dichlorobiphenyl 205075 -656 -622 -03418 22rsquo5-trichlorobiphenyl 205681 -602 -601 -00131 24rsquo5-trichlorobiphenyl 204562 -625 -640 01537 344rsquo-trichlorobiphenyl 203119 -706 -691 -01544 22rsquo35rsquo-tetrachlorobiphenyl 202897 -647 -699 05252 22rsquo55rsquo-tetrachlorobiphenyl 203245 -700 -687 -01366 23rsquo44rsquo-tetrachlorobiphenyl 201085 -668 -764 09675 244rsquo6-tetrachlorobiphenyl 201889 -694 -735 04177 33rsquo44rsquo-tetrachlorobiphenyl 200359 -853 -789 -06480 33rsquo55rsquo-tetrachlorobiphenyl 201793 -854 -738 -1168 22rsquo33rsquo5-pentachlorobiphenyl 201662 -696 -743 04786 22rsquo345-pentachlorobiphenyl 202421 -721 -716 -00587 22rsquo345rsquo-pentachlorobiphenyl 202019 -791 -730 -06188 22rsquo346-pentachlorobiphenyl 202499 -743 -713 -030101 22rsquo455rsquo-pentachlorobiphenyl 201479 -733 -750 017104 22rsquo466rsquo-pentachlorobiphenyl 202925 -732 -698 -034118 23rsquo44rsquo5-pentachlorobiphenyl 200036 -739 -801 062128 22rsquo33rsquo44rsquo-hexachlorobiphenyl 199268 -901 -828 -073129 22rsquo33rsquo45-hexachlorobiphenyl 199823 -807 -808 001138 22rsquo344rsquo5rsquo-hexachlorobiphenyl 198728 -832 -847 015151 22rsquo355rsquo6-hexachlorobiphenyl 200054 -742 -800 058183 22rsquo344rsquo5rsquo6-heptachlorobiphenyl 198958 -792 -839 047187 22rsquo34rsquo55rsquo6-heptachlorobiphenyl 198763 -894 -846 -048202 22rsquo33rsquo55rsquo66rsquo-octachlorobiphenyl 196833 -915 -914 -001208 22rsquo33rsquo455rsquo66rsquo-nonachlorobiphenyl 193267 -1041 -1041 000209 decachlorobiphenyl 189910 -1162 -1160 -002
Average absolute deviation = 033
Table 11a Modeling of the PCBs solubility with Eq (8) based on D(ao1EC) - training set
UnauthenticatedDownload Date | 82319 947 PM
EA Castro et al Central European Journal of Chemistry 2(3) 2004 500ndash523 521
n Molecule D(ao1EC) log Sw Eq(8) Residue
1 2-monochlorobiphenyl 209092 -454 -480 0264 22rsquo-dichlorobiphenyl 207313 -527 -543 01610 26-dichlorobiphenyl 207391 -521 -540 01922 234rsquo-trichlorobiphenyl 204214 -626 -653 02724 236-trichlorobiphenyl 205411 -629 -610 -01926 23rsquo5-trichlorobiphenyl 205117 -601 -621 02028 244rsquo-trichlorobiphenyl 203845 -621 -666 04529 245-trichlorobiphenyl 204076 -627 -657 03030 246-trichlorobiphenyl 204880 -614 -629 01533 2rsquo34-trichlorobiphenyl 204238 -629 -652 02340 22rsquo33rsquo-tetrachlorobiphenyl 202549 -728 -712 -01647 22rsquo44rsquo-tetrachlorobiphenyl 200359 -651 -789 13849 22rsquo45rsquo-tetrachlorobiphenyl 202528 -657 -712 05553 22rsquo56rsquo-tetrachlorobiphenyl 203887 -708 -664 -04454 22rsquo66rsquo-tetrachlorobiphenyl 204529 -721 -641 -08061 2345-tetrachlorobiphenyl 202582 -716 -710 -00670 23rsquo4rsquo5-tetrachlorobiphenyl 201802 -725 -738 01382 22rsquo33rsquo4-pentachlorobiphenyl 201671 -705 -743 038116 23456-pentachlorobiphenyl 202877 -792 -700 -092134 22rsquo33rsquo56-hexachlorobiphenyl 199706 -860 -812 -048136 22rsquo33rsquo66rsquo-hexachlorobiphenyl 200858 -865 -772 -093141 22rsquo3455rsquo-hexachlorobiphenyl 200171 -768 -796 028153 22rsquo44rsquo55rsquo-hexachlorobiphenyl 198188 -856 -866 010155 22rsquo44rsquo66rsquo-hexachlorobiphenyl 199796 -871 -809 -062156 233rsquo44rsquo5-hexachlorobiphenyl 198728 -782 -847 065158 233rsquo44rsquo6-hexachlorobiphenyl 198806 -766 -844 078171 22rsquo33rsquo44rsquo6-heptachlorobiphenyl 199498 -830 -820 -010185 22rsquo3455rsquo6-heptachlorobiphenyl 200941 -846 -769 -077194 22rsquo33rsquo44rsquo55rsquo-octachlorobiphenyl 197067 -916 -906 -010206 22rsquo33rsquo44rsquo55rsquo6-nonachlorobiphenyl 193384 -1026 -1037 011
Average absolute deviation = 040
Table 11b Modeling of the PCBs solubility with Eq (8) based on D(ao1EC) - test set
UnauthenticatedDownload Date | 82319 947 PM
522 EA Castro et al Central European Journal of Chemistry 2(3) 2004 500ndash523
n Molecule D(aNNC) log Sw Eq (9) Residue
- biphenyl 56206 -431 -433 0023 4-monochlorobiphenyl 55669 -520 -523 0038 24rsquo-dichlorobiphenyl 55179 -528 -604 07611 33rsquo-dichlorobiphenyl 55179 -580 -604 02412 34-dichlorobiphenyl 55179 -639 -604 -03515 44rsquo-dichlorobiphenyl 55179 -656 -604 -05218 22rsquo5-trichlorobiphenyl 54920 -602 -647 04531 24rsquo5-trichlorobiphenyl 54920 -625 -647 02237 344rsquo-trichlorobiphenyl 54920 -706 -647 -05944 22rsquo35rsquo-tetrachlorobiphenyl 54370 -647 -738 09152 22rsquo55rsquo-tetrachlorobiphenyl 54370 -700 -738 03866 23rsquo44rsquo-tetrachlorobiphenyl 54370 -668 -738 07075 244rsquo6-tetrachlorobiphenyl 54370 -694 -738 04477 33rsquo44rsquo-tetrachlorobiphenyl 54370 -853 -738 -11580 33rsquo55rsquo-tetrachlorobiphenyl 54370 -854 -738 -11683 22rsquo33rsquo5-pentachlorobiphenyl 54359 -696 -740 04486 22rsquo345-pentachlorobiphenyl 54359 -721 -740 01987 22rsquo345rsquo-pentachlorobiphenyl 54359 -791 -740 -05188 22rsquo346-pentachlorobiphenyl 54359 -743 -740 -003101 22rsquo455rsquo-pentachlorobiphenyl 54359 -733 -740 007104 22rsquo466rsquo-pentachlorobiphenyl 54359 -732 -740 008118 23rsquo44rsquo5-pentachlorobiphenyl 54359 -739 -740 001128 22rsquo33rsquo44rsquo-hexachlorobiphenyl 53860 -901 -823 -078129 22rsquo33rsquo45-hexachlorobiphenyl 53860 -807 -823 016138 22rsquo344rsquo5rsquo-hexachlorobiphenyl 53860 -832 -823 -009151 22rsquo355rsquo6-hexachlorobiphenyl 53860 -742 -823 081183 22rsquo344rsquo5rsquo6-heptachlorobiphenyl 53719 -792 -846 054187 22rsquo34rsquo55rsquo6-heptachlorobiphenyl 53719 -894 -846 -048202 22rsquo33rsquo55rsquo66rsquo-octachlorobiphenyl 53289 -915 -917 002208 22rsquo33rsquo455rsquo66rsquo-nonachlorobiphenyl 52524 -1041 -1044 003209 decachlorobiphenyl 51801 -1162 -1164 002
Average absolute deviation = 039
Table 12a Model of the PCBs solubility with Eq (9) based on D(aNNC) - training set
UnauthenticatedDownload Date | 82319 947 PM
EA Castro et al Central European Journal of Chemistry 2(3) 2004 500ndash523 523
n Molecule D(aNNC) log Sw Eq (9) Residue
1 2-monochlorobiphenyl 55669 -454 -523 0694 22rsquo-dichlorobiphenyl 55179 -527 -604 07710 26-dichlorobiphenyl 55179 -521 -604 08322 234rsquo-trichlorobiphenyl 54920 -626 -647 02124 236-trichlorobiphenyl 54920 -629 -647 01826 23rsquo5-trichlorobiphenyl 54920 -601 -647 04628 244rsquo-trichlorobiphenyl 54920 -621 -647 02629 245-trichlorobiphenyl 54920 -627 -647 02030 246-trichlorobiphenyl 54920 -614 -647 03333 2rsquo34-trichlorobiphenyl 54920 -629 -647 01840 22rsquo33rsquo-tetrachlorobiphenyl 54370 -728 -738 01047 22rsquo44rsquo-tetrachlorobiphenyl 54370 -651 -738 08749 22rsquo45rsquo-tetrachlorobiphenyl 54370 -657 -738 08153 22rsquo56rsquo-tetrachlorobiphenyl 54370 -708 -738 03054 22rsquo66rsquo-tetrachlorobiphenyl 54370 -721 -738 01761 2345-tetrachlorobiphenyl 54370 -716 -738 02270 23rsquo4rsquo5-tetrachlorobiphenyl 54370 -725 -738 01382 22rsquo33rsquo4-pentachlorobiphenyl 54359 -705 -740 035116 23456-pentachlorobiphenyl 54359 -792 -740 -052134 22rsquo33rsquo56-hexachlorobiphenyl 53860 -860 -823 -037136 22rsquo33rsquo66rsquo-hexachlorobiphenyl 53860 -865 -823 -042141 22rsquo3455rsquo-hexachlorobiphenyl 53860 -768 -823 055153 22rsquo44rsquo55rsquo-hexachlorobiphenyl 53860 -856 -823 -033155 22rsquo44rsquo66rsquo-hexachlorobiphenyl 53860 -871 -823 -048156 233rsquo44rsquo5-hexachlorobiphenyl 53860 -782 -823 041158 233rsquo44rsquo6-hexachlorobiphenyl 53860 -766 -823 057171 22rsquo33rsquo44rsquo6-heptachlorobiphenyl 53719 -830 -846 016185 22rsquo3455rsquo6-heptachlorobiphenyl 53719 -846 -846 000194 22rsquo33rsquo44rsquo55rsquo-octachlorobiphenyl 53289 -916 -917 001206 22rsquo33rsquo44rsquo55rsquo6-nonachlorobiphenyl 52524 -1026 -1044 018
Average absolute deviation = 037
Table 12b Model of the PCBs solubility with Eq (9) based on D(aNNC) - test set
UnauthenticatedDownload Date | 82319 947 PM
520 EA Castro et al Central European Journal of Chemistry 2(3) 2004 500ndash523
n Molecule D(ao1EC) log Sw Eq(8) Residue
- biphenyl 210491 -431 -430 -0013 4-monochlorobiphenyl 207973 -520 -519 -0018 24rsquo-dichlorobiphenyl 206194 -528 -582 05411 33rsquo-dichlorobiphenyl 206185 -580 -583 00312 34-dichlorobiphenyl 205306 -639 -614 -02515 44rsquo-dichlorobiphenyl 205075 -656 -622 -03418 22rsquo5-trichlorobiphenyl 205681 -602 -601 -00131 24rsquo5-trichlorobiphenyl 204562 -625 -640 01537 344rsquo-trichlorobiphenyl 203119 -706 -691 -01544 22rsquo35rsquo-tetrachlorobiphenyl 202897 -647 -699 05252 22rsquo55rsquo-tetrachlorobiphenyl 203245 -700 -687 -01366 23rsquo44rsquo-tetrachlorobiphenyl 201085 -668 -764 09675 244rsquo6-tetrachlorobiphenyl 201889 -694 -735 04177 33rsquo44rsquo-tetrachlorobiphenyl 200359 -853 -789 -06480 33rsquo55rsquo-tetrachlorobiphenyl 201793 -854 -738 -1168 22rsquo33rsquo5-pentachlorobiphenyl 201662 -696 -743 04786 22rsquo345-pentachlorobiphenyl 202421 -721 -716 -00587 22rsquo345rsquo-pentachlorobiphenyl 202019 -791 -730 -06188 22rsquo346-pentachlorobiphenyl 202499 -743 -713 -030101 22rsquo455rsquo-pentachlorobiphenyl 201479 -733 -750 017104 22rsquo466rsquo-pentachlorobiphenyl 202925 -732 -698 -034118 23rsquo44rsquo5-pentachlorobiphenyl 200036 -739 -801 062128 22rsquo33rsquo44rsquo-hexachlorobiphenyl 199268 -901 -828 -073129 22rsquo33rsquo45-hexachlorobiphenyl 199823 -807 -808 001138 22rsquo344rsquo5rsquo-hexachlorobiphenyl 198728 -832 -847 015151 22rsquo355rsquo6-hexachlorobiphenyl 200054 -742 -800 058183 22rsquo344rsquo5rsquo6-heptachlorobiphenyl 198958 -792 -839 047187 22rsquo34rsquo55rsquo6-heptachlorobiphenyl 198763 -894 -846 -048202 22rsquo33rsquo55rsquo66rsquo-octachlorobiphenyl 196833 -915 -914 -001208 22rsquo33rsquo455rsquo66rsquo-nonachlorobiphenyl 193267 -1041 -1041 000209 decachlorobiphenyl 189910 -1162 -1160 -002
Average absolute deviation = 033
Table 11a Modeling of the PCBs solubility with Eq (8) based on D(ao1EC) - training set
UnauthenticatedDownload Date | 82319 947 PM
EA Castro et al Central European Journal of Chemistry 2(3) 2004 500ndash523 521
n Molecule D(ao1EC) log Sw Eq(8) Residue
1 2-monochlorobiphenyl 209092 -454 -480 0264 22rsquo-dichlorobiphenyl 207313 -527 -543 01610 26-dichlorobiphenyl 207391 -521 -540 01922 234rsquo-trichlorobiphenyl 204214 -626 -653 02724 236-trichlorobiphenyl 205411 -629 -610 -01926 23rsquo5-trichlorobiphenyl 205117 -601 -621 02028 244rsquo-trichlorobiphenyl 203845 -621 -666 04529 245-trichlorobiphenyl 204076 -627 -657 03030 246-trichlorobiphenyl 204880 -614 -629 01533 2rsquo34-trichlorobiphenyl 204238 -629 -652 02340 22rsquo33rsquo-tetrachlorobiphenyl 202549 -728 -712 -01647 22rsquo44rsquo-tetrachlorobiphenyl 200359 -651 -789 13849 22rsquo45rsquo-tetrachlorobiphenyl 202528 -657 -712 05553 22rsquo56rsquo-tetrachlorobiphenyl 203887 -708 -664 -04454 22rsquo66rsquo-tetrachlorobiphenyl 204529 -721 -641 -08061 2345-tetrachlorobiphenyl 202582 -716 -710 -00670 23rsquo4rsquo5-tetrachlorobiphenyl 201802 -725 -738 01382 22rsquo33rsquo4-pentachlorobiphenyl 201671 -705 -743 038116 23456-pentachlorobiphenyl 202877 -792 -700 -092134 22rsquo33rsquo56-hexachlorobiphenyl 199706 -860 -812 -048136 22rsquo33rsquo66rsquo-hexachlorobiphenyl 200858 -865 -772 -093141 22rsquo3455rsquo-hexachlorobiphenyl 200171 -768 -796 028153 22rsquo44rsquo55rsquo-hexachlorobiphenyl 198188 -856 -866 010155 22rsquo44rsquo66rsquo-hexachlorobiphenyl 199796 -871 -809 -062156 233rsquo44rsquo5-hexachlorobiphenyl 198728 -782 -847 065158 233rsquo44rsquo6-hexachlorobiphenyl 198806 -766 -844 078171 22rsquo33rsquo44rsquo6-heptachlorobiphenyl 199498 -830 -820 -010185 22rsquo3455rsquo6-heptachlorobiphenyl 200941 -846 -769 -077194 22rsquo33rsquo44rsquo55rsquo-octachlorobiphenyl 197067 -916 -906 -010206 22rsquo33rsquo44rsquo55rsquo6-nonachlorobiphenyl 193384 -1026 -1037 011
Average absolute deviation = 040
Table 11b Modeling of the PCBs solubility with Eq (8) based on D(ao1EC) - test set
UnauthenticatedDownload Date | 82319 947 PM
522 EA Castro et al Central European Journal of Chemistry 2(3) 2004 500ndash523
n Molecule D(aNNC) log Sw Eq (9) Residue
- biphenyl 56206 -431 -433 0023 4-monochlorobiphenyl 55669 -520 -523 0038 24rsquo-dichlorobiphenyl 55179 -528 -604 07611 33rsquo-dichlorobiphenyl 55179 -580 -604 02412 34-dichlorobiphenyl 55179 -639 -604 -03515 44rsquo-dichlorobiphenyl 55179 -656 -604 -05218 22rsquo5-trichlorobiphenyl 54920 -602 -647 04531 24rsquo5-trichlorobiphenyl 54920 -625 -647 02237 344rsquo-trichlorobiphenyl 54920 -706 -647 -05944 22rsquo35rsquo-tetrachlorobiphenyl 54370 -647 -738 09152 22rsquo55rsquo-tetrachlorobiphenyl 54370 -700 -738 03866 23rsquo44rsquo-tetrachlorobiphenyl 54370 -668 -738 07075 244rsquo6-tetrachlorobiphenyl 54370 -694 -738 04477 33rsquo44rsquo-tetrachlorobiphenyl 54370 -853 -738 -11580 33rsquo55rsquo-tetrachlorobiphenyl 54370 -854 -738 -11683 22rsquo33rsquo5-pentachlorobiphenyl 54359 -696 -740 04486 22rsquo345-pentachlorobiphenyl 54359 -721 -740 01987 22rsquo345rsquo-pentachlorobiphenyl 54359 -791 -740 -05188 22rsquo346-pentachlorobiphenyl 54359 -743 -740 -003101 22rsquo455rsquo-pentachlorobiphenyl 54359 -733 -740 007104 22rsquo466rsquo-pentachlorobiphenyl 54359 -732 -740 008118 23rsquo44rsquo5-pentachlorobiphenyl 54359 -739 -740 001128 22rsquo33rsquo44rsquo-hexachlorobiphenyl 53860 -901 -823 -078129 22rsquo33rsquo45-hexachlorobiphenyl 53860 -807 -823 016138 22rsquo344rsquo5rsquo-hexachlorobiphenyl 53860 -832 -823 -009151 22rsquo355rsquo6-hexachlorobiphenyl 53860 -742 -823 081183 22rsquo344rsquo5rsquo6-heptachlorobiphenyl 53719 -792 -846 054187 22rsquo34rsquo55rsquo6-heptachlorobiphenyl 53719 -894 -846 -048202 22rsquo33rsquo55rsquo66rsquo-octachlorobiphenyl 53289 -915 -917 002208 22rsquo33rsquo455rsquo66rsquo-nonachlorobiphenyl 52524 -1041 -1044 003209 decachlorobiphenyl 51801 -1162 -1164 002
Average absolute deviation = 039
Table 12a Model of the PCBs solubility with Eq (9) based on D(aNNC) - training set
UnauthenticatedDownload Date | 82319 947 PM
EA Castro et al Central European Journal of Chemistry 2(3) 2004 500ndash523 523
n Molecule D(aNNC) log Sw Eq (9) Residue
1 2-monochlorobiphenyl 55669 -454 -523 0694 22rsquo-dichlorobiphenyl 55179 -527 -604 07710 26-dichlorobiphenyl 55179 -521 -604 08322 234rsquo-trichlorobiphenyl 54920 -626 -647 02124 236-trichlorobiphenyl 54920 -629 -647 01826 23rsquo5-trichlorobiphenyl 54920 -601 -647 04628 244rsquo-trichlorobiphenyl 54920 -621 -647 02629 245-trichlorobiphenyl 54920 -627 -647 02030 246-trichlorobiphenyl 54920 -614 -647 03333 2rsquo34-trichlorobiphenyl 54920 -629 -647 01840 22rsquo33rsquo-tetrachlorobiphenyl 54370 -728 -738 01047 22rsquo44rsquo-tetrachlorobiphenyl 54370 -651 -738 08749 22rsquo45rsquo-tetrachlorobiphenyl 54370 -657 -738 08153 22rsquo56rsquo-tetrachlorobiphenyl 54370 -708 -738 03054 22rsquo66rsquo-tetrachlorobiphenyl 54370 -721 -738 01761 2345-tetrachlorobiphenyl 54370 -716 -738 02270 23rsquo4rsquo5-tetrachlorobiphenyl 54370 -725 -738 01382 22rsquo33rsquo4-pentachlorobiphenyl 54359 -705 -740 035116 23456-pentachlorobiphenyl 54359 -792 -740 -052134 22rsquo33rsquo56-hexachlorobiphenyl 53860 -860 -823 -037136 22rsquo33rsquo66rsquo-hexachlorobiphenyl 53860 -865 -823 -042141 22rsquo3455rsquo-hexachlorobiphenyl 53860 -768 -823 055153 22rsquo44rsquo55rsquo-hexachlorobiphenyl 53860 -856 -823 -033155 22rsquo44rsquo66rsquo-hexachlorobiphenyl 53860 -871 -823 -048156 233rsquo44rsquo5-hexachlorobiphenyl 53860 -782 -823 041158 233rsquo44rsquo6-hexachlorobiphenyl 53860 -766 -823 057171 22rsquo33rsquo44rsquo6-heptachlorobiphenyl 53719 -830 -846 016185 22rsquo3455rsquo6-heptachlorobiphenyl 53719 -846 -846 000194 22rsquo33rsquo44rsquo55rsquo-octachlorobiphenyl 53289 -916 -917 001206 22rsquo33rsquo44rsquo55rsquo6-nonachlorobiphenyl 52524 -1026 -1044 018
Average absolute deviation = 037
Table 12b Model of the PCBs solubility with Eq (9) based on D(aNNC) - test set
UnauthenticatedDownload Date | 82319 947 PM
EA Castro et al Central European Journal of Chemistry 2(3) 2004 500ndash523 521
n Molecule D(ao1EC) log Sw Eq(8) Residue
1 2-monochlorobiphenyl 209092 -454 -480 0264 22rsquo-dichlorobiphenyl 207313 -527 -543 01610 26-dichlorobiphenyl 207391 -521 -540 01922 234rsquo-trichlorobiphenyl 204214 -626 -653 02724 236-trichlorobiphenyl 205411 -629 -610 -01926 23rsquo5-trichlorobiphenyl 205117 -601 -621 02028 244rsquo-trichlorobiphenyl 203845 -621 -666 04529 245-trichlorobiphenyl 204076 -627 -657 03030 246-trichlorobiphenyl 204880 -614 -629 01533 2rsquo34-trichlorobiphenyl 204238 -629 -652 02340 22rsquo33rsquo-tetrachlorobiphenyl 202549 -728 -712 -01647 22rsquo44rsquo-tetrachlorobiphenyl 200359 -651 -789 13849 22rsquo45rsquo-tetrachlorobiphenyl 202528 -657 -712 05553 22rsquo56rsquo-tetrachlorobiphenyl 203887 -708 -664 -04454 22rsquo66rsquo-tetrachlorobiphenyl 204529 -721 -641 -08061 2345-tetrachlorobiphenyl 202582 -716 -710 -00670 23rsquo4rsquo5-tetrachlorobiphenyl 201802 -725 -738 01382 22rsquo33rsquo4-pentachlorobiphenyl 201671 -705 -743 038116 23456-pentachlorobiphenyl 202877 -792 -700 -092134 22rsquo33rsquo56-hexachlorobiphenyl 199706 -860 -812 -048136 22rsquo33rsquo66rsquo-hexachlorobiphenyl 200858 -865 -772 -093141 22rsquo3455rsquo-hexachlorobiphenyl 200171 -768 -796 028153 22rsquo44rsquo55rsquo-hexachlorobiphenyl 198188 -856 -866 010155 22rsquo44rsquo66rsquo-hexachlorobiphenyl 199796 -871 -809 -062156 233rsquo44rsquo5-hexachlorobiphenyl 198728 -782 -847 065158 233rsquo44rsquo6-hexachlorobiphenyl 198806 -766 -844 078171 22rsquo33rsquo44rsquo6-heptachlorobiphenyl 199498 -830 -820 -010185 22rsquo3455rsquo6-heptachlorobiphenyl 200941 -846 -769 -077194 22rsquo33rsquo44rsquo55rsquo-octachlorobiphenyl 197067 -916 -906 -010206 22rsquo33rsquo44rsquo55rsquo6-nonachlorobiphenyl 193384 -1026 -1037 011
Average absolute deviation = 040
Table 11b Modeling of the PCBs solubility with Eq (8) based on D(ao1EC) - test set
UnauthenticatedDownload Date | 82319 947 PM
522 EA Castro et al Central European Journal of Chemistry 2(3) 2004 500ndash523
n Molecule D(aNNC) log Sw Eq (9) Residue
- biphenyl 56206 -431 -433 0023 4-monochlorobiphenyl 55669 -520 -523 0038 24rsquo-dichlorobiphenyl 55179 -528 -604 07611 33rsquo-dichlorobiphenyl 55179 -580 -604 02412 34-dichlorobiphenyl 55179 -639 -604 -03515 44rsquo-dichlorobiphenyl 55179 -656 -604 -05218 22rsquo5-trichlorobiphenyl 54920 -602 -647 04531 24rsquo5-trichlorobiphenyl 54920 -625 -647 02237 344rsquo-trichlorobiphenyl 54920 -706 -647 -05944 22rsquo35rsquo-tetrachlorobiphenyl 54370 -647 -738 09152 22rsquo55rsquo-tetrachlorobiphenyl 54370 -700 -738 03866 23rsquo44rsquo-tetrachlorobiphenyl 54370 -668 -738 07075 244rsquo6-tetrachlorobiphenyl 54370 -694 -738 04477 33rsquo44rsquo-tetrachlorobiphenyl 54370 -853 -738 -11580 33rsquo55rsquo-tetrachlorobiphenyl 54370 -854 -738 -11683 22rsquo33rsquo5-pentachlorobiphenyl 54359 -696 -740 04486 22rsquo345-pentachlorobiphenyl 54359 -721 -740 01987 22rsquo345rsquo-pentachlorobiphenyl 54359 -791 -740 -05188 22rsquo346-pentachlorobiphenyl 54359 -743 -740 -003101 22rsquo455rsquo-pentachlorobiphenyl 54359 -733 -740 007104 22rsquo466rsquo-pentachlorobiphenyl 54359 -732 -740 008118 23rsquo44rsquo5-pentachlorobiphenyl 54359 -739 -740 001128 22rsquo33rsquo44rsquo-hexachlorobiphenyl 53860 -901 -823 -078129 22rsquo33rsquo45-hexachlorobiphenyl 53860 -807 -823 016138 22rsquo344rsquo5rsquo-hexachlorobiphenyl 53860 -832 -823 -009151 22rsquo355rsquo6-hexachlorobiphenyl 53860 -742 -823 081183 22rsquo344rsquo5rsquo6-heptachlorobiphenyl 53719 -792 -846 054187 22rsquo34rsquo55rsquo6-heptachlorobiphenyl 53719 -894 -846 -048202 22rsquo33rsquo55rsquo66rsquo-octachlorobiphenyl 53289 -915 -917 002208 22rsquo33rsquo455rsquo66rsquo-nonachlorobiphenyl 52524 -1041 -1044 003209 decachlorobiphenyl 51801 -1162 -1164 002
Average absolute deviation = 039
Table 12a Model of the PCBs solubility with Eq (9) based on D(aNNC) - training set
UnauthenticatedDownload Date | 82319 947 PM
EA Castro et al Central European Journal of Chemistry 2(3) 2004 500ndash523 523
n Molecule D(aNNC) log Sw Eq (9) Residue
1 2-monochlorobiphenyl 55669 -454 -523 0694 22rsquo-dichlorobiphenyl 55179 -527 -604 07710 26-dichlorobiphenyl 55179 -521 -604 08322 234rsquo-trichlorobiphenyl 54920 -626 -647 02124 236-trichlorobiphenyl 54920 -629 -647 01826 23rsquo5-trichlorobiphenyl 54920 -601 -647 04628 244rsquo-trichlorobiphenyl 54920 -621 -647 02629 245-trichlorobiphenyl 54920 -627 -647 02030 246-trichlorobiphenyl 54920 -614 -647 03333 2rsquo34-trichlorobiphenyl 54920 -629 -647 01840 22rsquo33rsquo-tetrachlorobiphenyl 54370 -728 -738 01047 22rsquo44rsquo-tetrachlorobiphenyl 54370 -651 -738 08749 22rsquo45rsquo-tetrachlorobiphenyl 54370 -657 -738 08153 22rsquo56rsquo-tetrachlorobiphenyl 54370 -708 -738 03054 22rsquo66rsquo-tetrachlorobiphenyl 54370 -721 -738 01761 2345-tetrachlorobiphenyl 54370 -716 -738 02270 23rsquo4rsquo5-tetrachlorobiphenyl 54370 -725 -738 01382 22rsquo33rsquo4-pentachlorobiphenyl 54359 -705 -740 035116 23456-pentachlorobiphenyl 54359 -792 -740 -052134 22rsquo33rsquo56-hexachlorobiphenyl 53860 -860 -823 -037136 22rsquo33rsquo66rsquo-hexachlorobiphenyl 53860 -865 -823 -042141 22rsquo3455rsquo-hexachlorobiphenyl 53860 -768 -823 055153 22rsquo44rsquo55rsquo-hexachlorobiphenyl 53860 -856 -823 -033155 22rsquo44rsquo66rsquo-hexachlorobiphenyl 53860 -871 -823 -048156 233rsquo44rsquo5-hexachlorobiphenyl 53860 -782 -823 041158 233rsquo44rsquo6-hexachlorobiphenyl 53860 -766 -823 057171 22rsquo33rsquo44rsquo6-heptachlorobiphenyl 53719 -830 -846 016185 22rsquo3455rsquo6-heptachlorobiphenyl 53719 -846 -846 000194 22rsquo33rsquo44rsquo55rsquo-octachlorobiphenyl 53289 -916 -917 001206 22rsquo33rsquo44rsquo55rsquo6-nonachlorobiphenyl 52524 -1026 -1044 018
Average absolute deviation = 037
Table 12b Model of the PCBs solubility with Eq (9) based on D(aNNC) - test set
UnauthenticatedDownload Date | 82319 947 PM
522 EA Castro et al Central European Journal of Chemistry 2(3) 2004 500ndash523
n Molecule D(aNNC) log Sw Eq (9) Residue
- biphenyl 56206 -431 -433 0023 4-monochlorobiphenyl 55669 -520 -523 0038 24rsquo-dichlorobiphenyl 55179 -528 -604 07611 33rsquo-dichlorobiphenyl 55179 -580 -604 02412 34-dichlorobiphenyl 55179 -639 -604 -03515 44rsquo-dichlorobiphenyl 55179 -656 -604 -05218 22rsquo5-trichlorobiphenyl 54920 -602 -647 04531 24rsquo5-trichlorobiphenyl 54920 -625 -647 02237 344rsquo-trichlorobiphenyl 54920 -706 -647 -05944 22rsquo35rsquo-tetrachlorobiphenyl 54370 -647 -738 09152 22rsquo55rsquo-tetrachlorobiphenyl 54370 -700 -738 03866 23rsquo44rsquo-tetrachlorobiphenyl 54370 -668 -738 07075 244rsquo6-tetrachlorobiphenyl 54370 -694 -738 04477 33rsquo44rsquo-tetrachlorobiphenyl 54370 -853 -738 -11580 33rsquo55rsquo-tetrachlorobiphenyl 54370 -854 -738 -11683 22rsquo33rsquo5-pentachlorobiphenyl 54359 -696 -740 04486 22rsquo345-pentachlorobiphenyl 54359 -721 -740 01987 22rsquo345rsquo-pentachlorobiphenyl 54359 -791 -740 -05188 22rsquo346-pentachlorobiphenyl 54359 -743 -740 -003101 22rsquo455rsquo-pentachlorobiphenyl 54359 -733 -740 007104 22rsquo466rsquo-pentachlorobiphenyl 54359 -732 -740 008118 23rsquo44rsquo5-pentachlorobiphenyl 54359 -739 -740 001128 22rsquo33rsquo44rsquo-hexachlorobiphenyl 53860 -901 -823 -078129 22rsquo33rsquo45-hexachlorobiphenyl 53860 -807 -823 016138 22rsquo344rsquo5rsquo-hexachlorobiphenyl 53860 -832 -823 -009151 22rsquo355rsquo6-hexachlorobiphenyl 53860 -742 -823 081183 22rsquo344rsquo5rsquo6-heptachlorobiphenyl 53719 -792 -846 054187 22rsquo34rsquo55rsquo6-heptachlorobiphenyl 53719 -894 -846 -048202 22rsquo33rsquo55rsquo66rsquo-octachlorobiphenyl 53289 -915 -917 002208 22rsquo33rsquo455rsquo66rsquo-nonachlorobiphenyl 52524 -1041 -1044 003209 decachlorobiphenyl 51801 -1162 -1164 002
Average absolute deviation = 039
Table 12a Model of the PCBs solubility with Eq (9) based on D(aNNC) - training set
UnauthenticatedDownload Date | 82319 947 PM
EA Castro et al Central European Journal of Chemistry 2(3) 2004 500ndash523 523
n Molecule D(aNNC) log Sw Eq (9) Residue
1 2-monochlorobiphenyl 55669 -454 -523 0694 22rsquo-dichlorobiphenyl 55179 -527 -604 07710 26-dichlorobiphenyl 55179 -521 -604 08322 234rsquo-trichlorobiphenyl 54920 -626 -647 02124 236-trichlorobiphenyl 54920 -629 -647 01826 23rsquo5-trichlorobiphenyl 54920 -601 -647 04628 244rsquo-trichlorobiphenyl 54920 -621 -647 02629 245-trichlorobiphenyl 54920 -627 -647 02030 246-trichlorobiphenyl 54920 -614 -647 03333 2rsquo34-trichlorobiphenyl 54920 -629 -647 01840 22rsquo33rsquo-tetrachlorobiphenyl 54370 -728 -738 01047 22rsquo44rsquo-tetrachlorobiphenyl 54370 -651 -738 08749 22rsquo45rsquo-tetrachlorobiphenyl 54370 -657 -738 08153 22rsquo56rsquo-tetrachlorobiphenyl 54370 -708 -738 03054 22rsquo66rsquo-tetrachlorobiphenyl 54370 -721 -738 01761 2345-tetrachlorobiphenyl 54370 -716 -738 02270 23rsquo4rsquo5-tetrachlorobiphenyl 54370 -725 -738 01382 22rsquo33rsquo4-pentachlorobiphenyl 54359 -705 -740 035116 23456-pentachlorobiphenyl 54359 -792 -740 -052134 22rsquo33rsquo56-hexachlorobiphenyl 53860 -860 -823 -037136 22rsquo33rsquo66rsquo-hexachlorobiphenyl 53860 -865 -823 -042141 22rsquo3455rsquo-hexachlorobiphenyl 53860 -768 -823 055153 22rsquo44rsquo55rsquo-hexachlorobiphenyl 53860 -856 -823 -033155 22rsquo44rsquo66rsquo-hexachlorobiphenyl 53860 -871 -823 -048156 233rsquo44rsquo5-hexachlorobiphenyl 53860 -782 -823 041158 233rsquo44rsquo6-hexachlorobiphenyl 53860 -766 -823 057171 22rsquo33rsquo44rsquo6-heptachlorobiphenyl 53719 -830 -846 016185 22rsquo3455rsquo6-heptachlorobiphenyl 53719 -846 -846 000194 22rsquo33rsquo44rsquo55rsquo-octachlorobiphenyl 53289 -916 -917 001206 22rsquo33rsquo44rsquo55rsquo6-nonachlorobiphenyl 52524 -1026 -1044 018
Average absolute deviation = 037
Table 12b Model of the PCBs solubility with Eq (9) based on D(aNNC) - test set
UnauthenticatedDownload Date | 82319 947 PM
EA Castro et al Central European Journal of Chemistry 2(3) 2004 500ndash523 523
n Molecule D(aNNC) log Sw Eq (9) Residue
1 2-monochlorobiphenyl 55669 -454 -523 0694 22rsquo-dichlorobiphenyl 55179 -527 -604 07710 26-dichlorobiphenyl 55179 -521 -604 08322 234rsquo-trichlorobiphenyl 54920 -626 -647 02124 236-trichlorobiphenyl 54920 -629 -647 01826 23rsquo5-trichlorobiphenyl 54920 -601 -647 04628 244rsquo-trichlorobiphenyl 54920 -621 -647 02629 245-trichlorobiphenyl 54920 -627 -647 02030 246-trichlorobiphenyl 54920 -614 -647 03333 2rsquo34-trichlorobiphenyl 54920 -629 -647 01840 22rsquo33rsquo-tetrachlorobiphenyl 54370 -728 -738 01047 22rsquo44rsquo-tetrachlorobiphenyl 54370 -651 -738 08749 22rsquo45rsquo-tetrachlorobiphenyl 54370 -657 -738 08153 22rsquo56rsquo-tetrachlorobiphenyl 54370 -708 -738 03054 22rsquo66rsquo-tetrachlorobiphenyl 54370 -721 -738 01761 2345-tetrachlorobiphenyl 54370 -716 -738 02270 23rsquo4rsquo5-tetrachlorobiphenyl 54370 -725 -738 01382 22rsquo33rsquo4-pentachlorobiphenyl 54359 -705 -740 035116 23456-pentachlorobiphenyl 54359 -792 -740 -052134 22rsquo33rsquo56-hexachlorobiphenyl 53860 -860 -823 -037136 22rsquo33rsquo66rsquo-hexachlorobiphenyl 53860 -865 -823 -042141 22rsquo3455rsquo-hexachlorobiphenyl 53860 -768 -823 055153 22rsquo44rsquo55rsquo-hexachlorobiphenyl 53860 -856 -823 -033155 22rsquo44rsquo66rsquo-hexachlorobiphenyl 53860 -871 -823 -048156 233rsquo44rsquo5-hexachlorobiphenyl 53860 -782 -823 041158 233rsquo44rsquo6-hexachlorobiphenyl 53860 -766 -823 057171 22rsquo33rsquo44rsquo6-heptachlorobiphenyl 53719 -830 -846 016185 22rsquo3455rsquo6-heptachlorobiphenyl 53719 -846 -846 000194 22rsquo33rsquo44rsquo55rsquo-octachlorobiphenyl 53289 -916 -917 001206 22rsquo33rsquo44rsquo55rsquo6-nonachlorobiphenyl 52524 -1026 -1044 018
Average absolute deviation = 037
Table 12b Model of the PCBs solubility with Eq (9) based on D(aNNC) - test set
UnauthenticatedDownload Date | 82319 947 PM