Download pdf - Prediction of the bioaccumulation of persistent organic pollutants in aquatic food webs

Supplementary Material to

Prediction of the Bioaccumulation of Persistent Organic Pollutants

in Aquatic Food Webs

Epaminondas Voutsas*, Kostis Magoulas and Dimitrios Tassios

Thermodynamics and Transport Phenomena Laboratory, Department of Chemical Engineering - Section II, National Technical University of Athens, 9, Heroon

Polytechniou Str., Zografos GR-15780, Athens, Greece This supplementary material provides the database of experimental logKow, logBAFt and

logBAFfd values used for the development and validation of the new correlations.

Pages: 31 (including cover page) Tables: 8 CONTENTS Page References 1 Abbreviations 1 Table A1 Database used for model development: Plankton 2 Table A2 Database used for model development: Benthic Invertebrates 5 Table A3 Database used for model development: Planktivorous Fish 14 Table A4 Database used for model development: Piscivorous Fish 22 Table B1 Database used for model validation: Plankton 25 Table B2 Database used for model validation: Benthic Invertebrates 26 Table B3 Database used for model validation: Planktivorous Fish 28 Table B4 Database used for model validation: Piscivorous Fish 30

* Corresponding author. Tel.: +3010 772 3137; FAX: +3010 772 3155; E-mail: [email protected]

1

REFERENCES

1. Metcalfe, T.L., Metcalfe, C.D., 1997. The Trophodynamics of PCBs, Including Mono- and Non-Ortho Congeners, in the Food Web of North-Central Lake Ontario. Sci. Tot. Environ. 201, 245-272.

2. Morrison, H.A., Gobas, F.A.P., Lazar, R., Haffner, G.D., 1996. Development and Verification of a Bioaccumulation Model for Organic Contaminants in Benthic Invertabrates. Environ. Sci. Technol. 30, 3377-3384.

3. Oliver, B.G., Niimi, A.J., 1988. Trophodynamic Analysis of Polychlorinated Biphenyl Congeners and Other Chlorinated Hydrocarbons in the Lake Ontario Ecosystem. Environ. Sci. Technol. 22, 388-397.

4. Burkhard, L.P., Sheedy, B.R., McCauley, D.J., DeGraeve, G.M., 1997. Bioaccumulation Factors for Chlorinated Benzenes, Chlorinated Butadienes and Hexachloroethane. Environ. Toxicol. Chem. 16, 1677-1686.

5. van Hattum, B., Cunto Pons, M.J., Cid Montanes, J.F., 1998. Polycyclic Aromatic Hydrocarbons in Freshwater Isopods and Field-Partitioning Between Abiotic Phases. Arch. Environ. Contam. Toxicol. 35, 257-267.

6. Kidd, K.A., Hesslein, R.H., Ross, B.J., Koczanski, K., Stephens, G.R., Muir, D.C.G., 1998. Bioaccumulation of Organochlorines Through a Remote Freshwater Food Web in the Canadian Arctic. Environmental Pollution 102, 91-103.

7. Pereira, W.E., Rostad, C.E., Chiou, C.T., Brinton, T.I., Barber, L.B., Demcheck, D.K., Demas, C.R., 1988. Contaminations of Estuarine Water, Biot, and Sediment by Halogenated Organic Compounds: A Field Study. Environ. Sci. Technol. 22, 772-778.

Abbreviations for Tables A1 to A4 HCE: hexachloroethane; TrCB: trichlorobenzene; TeCB: tetrachlorobenzene; PeCB: pentachlorobenzene; PeCBD: pentachlorobutadiene; HCBD:Hexachlorobutadiene Abbreviations for Tables A1 to A4 HCBD: hexachlorobutadiene ; OCS:octachlorostyrene ; HCB: hexachlorobenzene; QCB: pentahlorobenzene ; α-BHC: α-benzene hexachloride ; TCB: trichlorobenzene ; TECB: tetrachlorobenzene ; TCT: trichlorotoluene; PCT: pentachlorotoluene

https://www.researchgate.net/publication/13977772_The_trophodynamics_of_PCBs_including_mono-_and_non-ortho_congeners_in_the_food_web_of_North-Central_Lake_Ontario?el=1_x_8&enrichId=rgreq-f5749c37-9ec9-48f2-98fc-f0b04d8b6594&enrichSource=Y292ZXJQYWdlOzExMTg3NzA2O0FTOjEwMTM3NTAzNTgzODQ4MEAxNDAxMTgxMTAwODI3



https://www.researchgate.net/publication/222150169_Bioaccumulation_of_organochlorines_through_a_remote_freshwater_food_web_in_the_Canadian_Arctic_Environ_Pollut?el=1_x_8&enrichId=rgreq-f5749c37-9ec9-48f2-98fc-f0b04d8b6594&enrichSource=Y292ZXJQYWdlOzExMTg3NzA2O0FTOjEwMTM3NTAzNTgzODQ4MEAxNDAxMTgxMTAwODI3



https://www.researchgate.net/publication/231290167_Development_and_Verification_of_a_Bioaccumulation_Model_for_Organic_Contaminants_in_Benthic_Invertebrates?el=1_x_8&enrichId=rgreq-f5749c37-9ec9-48f2-98fc-f0b04d8b6594&enrichSource=Y292ZXJQYWdlOzExMTg3NzA2O0FTOjEwMTM3NTAzNTgzODQ4MEAxNDAxMTgxMTAwODI3



https://www.researchgate.net/publication/255902160_Bioaccumulation_factors_for_chlorinated_benzenes_chlorinated_butadienes_and_hexachloroethane?el=1_x_8&enrichId=rgreq-f5749c37-9ec9-48f2-98fc-f0b04d8b6594&enrichSource=Y292ZXJQYWdlOzExMTg3NzA2O0FTOjEwMTM3NTAzNTgzODQ4MEAxNDAxMTgxMTAwODI3



https://www.researchgate.net/publication/13603652_Polycyclic_Aromatic_Hydrocarbons_in_Freshwater_Isopods_and_Field-Partitioning_Between_Abiotic_Phases?el=1_x_8&enrichId=rgreq-f5749c37-9ec9-48f2-98fc-f0b04d8b6594&enrichSource=Y292ZXJQYWdlOzExMTg3NzA2O0FTOjEwMTM3NTAzNTgzODQ4MEAxNDAxMTgxMTAwODI3



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Table A1. Database used for model development: First Level

Compound logKow logBΑFt LogBΑFfd Reference PCB-18 5.24 6.30 6.35 1 PCB-31 5.67 6.66 6.79 1 PCB-52 5.84 6.47 6.65 1 PCB-49 5.85 6.20 6.39 1 PCB-44 5.75 6.63 6.78 1 PCB-101 6.38 6.49 6.94 1 PCB-87 6.29 6.48 6.87 1 PCB-99 6.39 6.54 6.99 1 PCB-110 6.48 6.45 6.97 1 PCB-151 6.64 6.29 6.92 1 PCB-153 6.92 6.44 7.30 1 PCB-138 6.83 6.44 7.23 1 PCB-180 7.36 6.40 7.66 1 PCB-170 7.27 6.41 7.58 1 PCB-199 7.20 6.33 7.44 1 PCB-195 7.56 6.24 7.70 1 PCB-194 7.80 6.10 7.78 1 PCB-209 8.18 6.66 8.71 1 PCB-66 6.20 6.63 6.97 1 PCB-105 6.65 6.63 7.27 1 PCB-118 6.74 6.29 7.00 1 PCB-156 7.18 6.55 7.64 1 PCB-81 6.36 6.19 6.62 1 PCB-77 6.36 6.26 6.70 1 PCB-126 6.89 6.46 7.29 1 PCB-169 7.42 7.05 8.37 1

PCB-28/31 5.60 6.56 6.68 2 PCB-52 6.10 6.39 6.69 2 PCB-49 6.10 6.40 6.69 2 PCB-44 6.00 6.50 6.75 2 PCB-42 5.60 6.62 6.74 2 PCB-64 6.10 6.75 7.05 2 PCB-74 6.10 6.66 6.95 2 PCB-70 5.90 6.42 6.63 2

PCB-66/95 5.80 6.76 6.93 2 PCB-60 5.90 6.76 6.96 2 PCB-101 6.40 6.89 7.36 2 PCB-99 6.60 6.90 7.50 2 PCB-97 6.60 6.92 7.53 2 PCB-87 6.50 6.74 7.27 2 PCB-110 6.50 7.05 7.58 2 PCB-151 6.90 7.44 8.29 2 PCB-149 6.80 7.48 8.24 2 PCB-118 6.40 6.95 7.41 2

3

PCB-146 6.90 7.59 8.44 2 PCB-153 6.90 7.51 8.36 2 PCB-105 6.40 7.27 7.73 2 PCB-138 7.00 7.43 8.36 2

PCB-182/187 7.20 7.69 8.81 2 PCB-183 7.00 7.63 8.57 2 PCB-174 7.00 7.78 8.71 2 PCB-180 7.40 7.57 8.87 2

PCB-170/190 7.30 7.70 8.91 2 PCB-201 7.50 7.21 8.61 2

PCB-28/31 5.67 6.54 6.58 3 PCB-18 5.24 6.14 6.16 3 PCB-22 5.58 6.78 6.81 3 PCB-33 5.60 6.46 6.49 3 PCB-17 5.25 6.67 6.69 3 PCB-66 6.20 7.01 7.13 3

PCB-70/76 6.17 6.99 7.10 3 PCB-50/60/81 6.03 7.36 7.44 3

PCB-52 5.84 6.88 6.94 3 PCB-47/48 5.82 6.39 6.44 3

PCB-74 6.20 6.90 7.02 3 PCB-49 5.85 6.88 6.93 3 PCB-64 5.95 7.03 7.10 3 PCB-42 5.76 7.08 7.13 3 PCB-53 5.62 6.94 6.97 3 PCB-40 5.66 7.05 7.08 3 PCB-101 6.38 6.77 6.94 3 PCB-84 6.04 7.45 7.53 3 PCB-118 6.74 7.00 7.32 3 PCB-110 6.48 6.98 7.18 3

PCB-87/97 6.29 7.41 7.55 3 PCB-105 6.65 7.06 7.34 3 PCB-95 6.13 7.08 7.18 3 PCB-85 6.30 7.23 7.38 3 PCB-92 6.35 7.57 7.73 3 PCB-82 6.20 7.49 7.61 3 PCB-91 6.13 6.48 6.58 3 PCB-99 6.39 7.21 7.39 3 PCB-153 6.92 6.94 7.37 3 PCB-138 6.83 6.93 7.30 3 PCB-149 6.67 7.05 7.34 3 PCB-146 6.89 7.42 7.83 3 PCB-141 6.82 7.16 7.53 3 PCB-151 6.64 7.17 7.44 3 PCB-132 6.58 7.18 7.43 3 PCB-136 6.22 7.10 7.22 3 PCB-180 7.36 6.77 7.52 3

4

PCB-187/182 7.19 6.82 7.43 3 PCB-203/196 7.65 7.36 8.36 3

PCB-194 7.80 6.71 7.84 3

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Table A2. Database used for model development: Second Level

Compound logKow logBΑFt LogBΑFfd Reference 1,2,3-TrCB 4.09 4.29 4.34 4 1,2,4-TrCB 4.02 4.13 4.17 4 TeCB Mix 4.60 4.69 4.83 4

1,2,3,4-TeCB 4.59 4.66 4.79 4 PeCB 5.11 4.91 5.25 4 HCBD 5.60 5.07 5.74 4

1,2,3-TrCB 4.09 4.51 4.56 4 1,2,4-TrCB 4.02 4.39 4.43 4 TeCB Mix 4.60 4.82 4.96 4

1,2,3,4-TeCB 4.59 4.82 4.95 4 PeCB 5.11 5.00 5.34 4 HCBD 5.60 4.89 5.56 4

1,1,4,4-TeCBD 4.29 4.36 4.43 4 1,2,3-TrCB 4.09 4.70 4.75 4 1,2,4-TrCB 4.02 4.79 4.83 4 TeCB Mix 4.60 4.91 5.04 4

1,2,3,4-TeCB 4.59 4.92 5.06 4 PeCB 5.11 4.97 5.31 4

Z-1,1,2,4-TeCBD 4.23 4.61 4.67 4 1,1,4,4-TeCBD 4.29 4.72 4.79 4

E-PeCBD 4.54 4.84 4.96 4 HCBD 4.84 4.53 4.74 4


1,2,3,4-TeCB 4.59 5.54 5.67 4 PeCB 5.11 5.82 6.17 4 HCBD 5.60 5.84 6.51 4


1,2,3,4-TeCB 4.59 4.58 4.72 4 PeCB 5.11 4.89 5.24 4 HCBD 5.60 5.09 5.76 4

Z-1,1,2,4-TeCBD 4.23 4.33 4.40 4 1,1,4,4-TeCBD 4.29 4.48 4.55 4

E-PeCBD 4.54 4.51 4.63 4 1,2,3-TrCB 4.09 4.76 4.81 4

6

1,2,4-TrCB 4.02 4.77 4.81 4 TeCB Mix 4.60 5.08 5.22 4

1,2,3,4-TeCB 4.59 5.14 5.27 4 PeCB 5.11 5.62 5.96 4 HCBD 5.60 6.21 6.88 4

anthracene 4.54 5.40 5.41 5 phenanthrene 4.57 5.20 5.21 5

pyrene 5.18 5.80 5.85 5 fluoranthene 5.22 5.60 5.65 5

Benzo[a]anthracene 5.61 5.70 5.82 5 chrysene 5.61 5.90 6.02 5

Benzo[b]fluoranthene 5.98 5.90 6.14 5 Benzo[k]fluoranthene 6.04 6.00 6.26 5

Benzo[a]pyrene 6.35 6.00 6.43 5 pp'DDE 6.51 6.08 6.64 6

trans Nonachlor 6.35 5.71 6.16 6 pp'DDE 6.51 5.91 6.47 6

trans Nonachlor 6.35 5.57 6.02 6 PCB-28/31 5.60 6.60 6.71 2

PCB-52 6.10 6.54 6.84 2 PCB-49 6.10 6.55 6.84 2 PCB-44 6.00 6.62 6.87 2 PCB-42 5.60 6.60 6.72 2 PCB-64 6.10 6.94 7.23 2 PCB-74 6.10 6.90 7.19 2 PCB-70 5.90 6.42 6.63 2

PCB-66/95 5.80 6.71 6.88 2 PCB-60 5.90 6.85 7.05 2 PCB-101 6.40 6.90 7.36 2 PCB-99 6.60 7.13 7.73 2 PCB-97 6.60 6.95 7.55 2 PCB-87 6.50 6.76 7.29 2 PCB-110 6.50 7.14 7.67 2 PCB-151 6.90 7.53 8.38 2 PCB-149 6.80 7.51 8.27 2 PCB-118 6.40 7.33 7.79 2 PCB-146 6.90 7.90 8.75 2 PCB-153 6.90 7.83 8.68 2 PCB-105 6.40 7.41 7.87 2 PCB-138 7.00 7.73 8.67 2

PCB-182/187 7.20 8.08 9.19 2

7

PCB-183 7.00 7.98 8.91 2 PCB-174 7.00 8.03 8.96 2 PCB-180 7.40 8.03 9.34 2

PCB-170/190 7.30 8.16 9.37 2 PCB-201 7.50 7.59 8.99 2

PCB-28/31 5.60 6.62 6.73 2 PCB-52 6.10 6.61 6.90 2 PCB-49 6.10 6.61 6.91 2 PCB-44 6.00 6.67 6.92 2 PCB-42 5.60 6.73 6.85 2 PCB-64 6.10 7.02 7.31 2 PCB-74 6.10 6.93 7.22 2 PCB-70 5.90 6.57 6.78 2


PCB-182/187 7.20 8.17 9.29 2 PCB-183 7.00 8.11 9.04 2 PCB-174 7.00 8.17 9.10 2 PCB-180 7.40 8.12 9.42 2

PCB-170/190 7.30 8.24 9.45 2 PCB-201 7.50 7.72 9.12 2

PCB-28/31 5.60 6.43 6.55 2 PCB-52 6.10 6.55 6.85 2 PCB-49 6.10 6.60 6.89 2 PCB-44 6.00 6.76 7.01 2 PCB-64 6.10 6.58 6.87 2 PCB-74 6.10 7.07 7.36 2 PCB-70 5.90 6.45 6.66 2

PCB-66/95 5.80 6.67 6.84 2

8

PCB-101 6.40 7.11 7.57 2 PCB-99 6.60 7.28 7.88 2 PCB-97 6.60 7.01 7.62 2 PCB-87 6.50 6.95 7.48 2 PCB-110 6.50 6.98 7.51 2 PCB-151 6.90 7.58 8.42 2 PCB-149 6.80 7.55 8.32 2 PCB-118 6.40 7.60 8.07 2 PCB-146 6.90 8.26 9.10 2 PCB-153 6.90 8.01 8.86 2 PCB-105 6.40 7.34 7.80 2 PCB-138 7.00 7.89 8.82 2

PCB-182/187 7.20 8.26 9.38 2 PCB-183 7.00 8.24 9.18 2 PCB-174 7.00 8.07 9.01 2 PCB-180 7.40 8.21 9.51 2

PCB-170/190 7.30 8.30 9.51 2 PCB-201 7.50 7.72 9.12 2



PCB-182/187 7.20 8.04 9.16 2 PCB-183 7.00 7.79 8.73 2 PCB-174 7.00 7.81 8.75 2

9

PCB-180 7.40 7.99 9.30 2 PCB-170/190 7.30 8.02 9.23 2

PCB-201 7.50 7.54 8.94 2 PCB-18 5.24 5.71 5.76 1 PCB-31 5.67 6.08 6.21 1 PCB-52 5.84 5.96 6.14 1 PCB-49 5.85 6.32 6.50 1 PCB-44 5.75 6.31 6.46 1 PCB-101 6.38 6.29 6.73 1 PCB-87 6.29 6.25 6.64 1 PCB-99 6.39 6.39 6.84 1 PCB-110 6.48 6.36 6.87 1 PCB-151 6.64 6.33 6.96 1 PCB-153 6.92 6.46 7.32 1 PCB-138 6.83 6.51 7.29 1 PCB-180 7.36 6.39 7.65 1 PCB-170 7.27 6.28 7.45 1 PCB-199 7.20 6.20 7.31 1 PCB-195 7.56 6.12 7.57 1 PCB-194 7.80 6.03 7.71 1 PCB-209 8.18 6.24 8.30 1 PCB-66 6.20 6.69 7.03 1 PCB-105 6.65 6.49 7.12 1 PCB-118 6.74 6.19 6.90 1 PCB-156 7.18 6.33 7.42 1 PCB-81 6.36 5.96 6.40 1 PCB-126 6.89 5.70 6.53 1 PCB-18 5.24 5.71 5.77 1 PCB-31 5.67 6.34 6.47 1 PCB-52 5.84 6.18 6.36 1 PCB-49 5.85 6.39 6.58 1 PCB-44 5.75 6.46 6.61 1 PCB-101 6.38 6.41 6.85 1 PCB-87 6.29 6.29 6.68 1 PCB-99 6.39 6.71 7.16 1 PCB-110 6.48 6.46 6.98 1 PCB-151 6.64 6.39 7.03 1 PCB-153 6.92 6.48 7.34 1 PCB-138 6.83 6.54 7.32 1 PCB-180 7.36 6.48 7.74 1 PCB-170 7.27 6.58 7.76 1

10

PCB-199 7.20 6.44 7.55 1 PCB-195 7.56 6.61 8.06 1 PCB-194 7.80 6.40 8.08 1 PCB-209 8.18 6.54 8.60 1 PCB-66 6.20 6.91 7.25 1 PCB-105 6.65 6.92 7.56 1 PCB-118 6.74 6.16 6.87 1 PCB-156 7.18 6.50 7.59 1 PCB-126 6.89 5.61 6.44 1 PCB-169 7.42 6.22 7.53 1 PCB-18 5.24 5.35 5.41 1 PCB-31 5.67 5.87 6.00 1 PCB-52 5.84 5.85 6.03 1 PCB-49 5.85 5.45 5.63 1 PCB-44 5.75 5.96 6.12 1 PCB-101 6.38 5.85 6.29 1 PCB-87 6.29 5.91 6.30 1 PCB-99 6.39 5.97 6.42 1 PCB-110 6.48 6.02 6.53 1 PCB-151 6.64 5.67 6.30 1 PCB-153 6.92 5.98 6.84 1 PCB-138 6.83 6.07 6.85 1 PCB-180 7.36 6.14 7.40 1 PCB-170 7.27 6.02 7.20 1 PCB-199 7.20 6.02 7.13 1 PCB-195 7.56 6.22 7.67 1 PCB-194 7.80 6.12 7.80 1 PCB-209 8.18 6.61 8.67 1 PCB-66 6.20 5.98 6.32 1 PCB-105 6.65 6.22 6.86 1 PCB-118 6.74 5.74 6.45 1 PCB-156 7.18 5.87 6.96 1 PCB-8 5.07 6.70 6.71 3


PCB-70/76 6.17 7.55 7.66 3 PCB-50/60/81 6.03 6.24 6.32 3

11

PCB-52 5.84 6.14 6.19 3 PCB-47/48 5.82 7.19 7.24 3

PCB-74 6.20 6.44 6.56 3 PCB-49 5.85 7.12 7.18 3 PCB-64 5.95 7.16 7.23 3 PCB-40 5.66 6.80 6.83 3 PCB-101 6.38 7.58 7.76 3 PCB-84 6.04 7.51 7.59 3 PCB-118 6.74 7.01 7.33 3 PCB-110 6.48 7.39 7.60 3

PCB-87/97 6.29 7.44 7.58 3 PCB-95 6.13 7.24 7.34 3 PCB-92 6.35 7.56 7.72 3 PCB-82 6.20 6.44 6.56 3 PCB-91 6.13 6.63 6.73 3 PCB-99 6.39 7.55 7.73 3 PCB-153 6.92 7.23 7.65 3 PCB-138 6.83 7.16 7.53 3 PCB-149 6.67 7.86 8.15 3 PCB-146 6.89 7.27 7.68 3 PCB-128 6.74 6.52 6.84 3 PCB-151 6.64 7.03 7.30 3 PCB-132 6.58 6.31 6.56 3 PCB-136 6.22 7.76 7.88 3 PCB-180 7.36 7.07 7.82 3

PCB-187/182 7.19 7.88 8.49 3 PCB-203/196 7.65 6.91 7.91 3 PCB-28/31 5.67 7.34 7.38 3

PCB-18 5.24 6.65 6.66 3 PCB-22 5.58 7.23 7.26 3 PCB-16 5.16 7.37 7.38 3 PCB-33 5.60 6.87 6.90 3 PCB-17 5.25 6.99 7.01 3 PCB-66 6.20 7.51 7.63 3

PCB-70/66 6.17 7.37 7.49 3 PCB-50/60/81 6.03 7.93 8.02 3

PCB-52 5.84 7.07 7.12 3 PCB-47/48 5.82 7.06 7.11 3

PCB-74 6.20 7.44 7.56 3 PCB-49 5.85 7.35 7.40 3 PCB-64 5.95 7.48 7.55 3

12



PCB-187/182 7.19 7.41 8.02 3 PCB-203/196 7.65 7.81 8.80 3

PCB-194 7.80 7.19 8.32 3 PCB-28/31 5.67 7.18 7.22 3

PCB-18 5.24 6.89 6.91 3 PCB-22 5.58 7.32 7.35 3 PCB-16 5.16 7.17 7.18 3 PCB-33 5.60 7.11 7.14 3 PCB-17 5.25 7.07 7.09 3 PCB-66 6.20 7.43 7.55 3

PCB-70/76 6.17 7.32 7.43 3 PCB-50/60/81 6.03 7.83 7.91 3

PCB-52 5.84 7.00 7.06 3 PCB-47/48 5.82 6.94 7.00 3

PCB-74 6.20 7.34 7.46 3 PCB-49 5.85 7.16 7.22 3 PCB-64 5.95 7.41 7.48 3

13



PCB-187/182 7.19 7.38 7.99 3 PCB-203/196 7.65 7.70 8.70 3

PCB-194 7.80 7.06 8.20 3

14

Table A3. Database used for model development: Third Level

Compound logKow logBΑFt LogBΑFfd Reference HCE 4.14 4.26 4.31 4

Z-1,1,2,4-TeCBD 4.23 4.02 4.09 4 1,1,4,4-TeCBD 4.29 4.23 4.30 4

E-PeCBD 4.54 4.47 4.59 4 HCBD 4.84 5.43 5.64 4


1,2,3,4-TeCB 4.59 4.95 5.08 4 PeCB 5.11 5.42 5.76 4 HCBD 5.60 5.07 5.74 4 HCE 4.14 4.45 4.50 4

Z-1,1,2,4-TeCBD 4.23 3.83 3.89 4 1,1,4,4-TeCBD 4.29 4.26 4.33 4

E-PeCBD 4.54 4.50 4.62 4 Z-PeCBD 4.54 4.28 4.41 4

HCBD 4.84 6.06 6.28 4 1,2,3-TrCB 4.09 4.72 4.77 4 1,2,4-TrCB 4.02 4.67 4.71 4 TeCB Mix 4.60 5.33 5.47 4


Z-1,1,2,4-TeCBD 4.23 4.26 4.33 4 1,1,4,4-TeCBD 4.29 4.39 4.46 4

E-PeCBD 4.54 4.94 5.06 4 Z-PeCBD 4.54 4.82 4.94 4



Z-1,1,2,4-TeCBD 4.23 4.51 4.57 4 1,1,4,4-TeCBD 4.29 4.75 4.82 4

15

E-PeCBD 4.54 5.28 5.40 4 Z-PeCBD 4.54 4.99 5.11 4

HCBD 4.84 6.66 6.88 4 1,2,3-TrCB 4.09 5.11 5.16 4 1,2,4-TrCB 4.02 5.63 5.67 4


E-PeCBD 4.54 4.38 4.50 4 HCBD 4.84 4.91 5.13 4



Z-1,1,2,4-TeCBD 4.23 4.02 4.09 4 1,1,4,4-TeCBD 4.29 4.51 4.59 4

E-PeCBD 4.54 4.66 4.78 4 Z-PeCBD 4.54 4.52 4.64 4


1,2,3,4-TeCB 4.59 5.31 5.44 4 PeCB 5.11 6.12 6.47 4 HCBD 5.60 6.32 6.99 4

Z-1,1,2,4-TeCBD 4.23 3.81 3.88 4 1,1,4,4-TeCBD 4.29 3.94 4.01 4

E-PeCBD 4.54 4.43 4.56 4 HCBD 4.84 4.64 4.86 4


1,2,3,4-TeCB 4.59 4.48 4.62 4 PeCB 5.11 4.89 5.23 4 HCE 4.14 4.08 4.13 4

Z-1,1,2,4-TeCBD 4.23 4.24 4.30 4 1,1,4,4-TeCBD 4.29 4.31 4.39 4

16

E-PeCBD 4.54 4.93 5.05 4 Z-PeCBD 4.54 4.43 4.55 4



Z-1,1,2,4-TeCBD 4.23 4.37 4.43 4 1,1,4,4-TeCBD 4.29 4.27 4.34 4

E-PeCBD 4.54 5.21 5.33 4 HCBD 4.84 5.29 5.51 4



Z-1,1,2,4-TeCBD 4.23 4.95 5.02 4 1,1,4,4-TeCBD 4.29 5.01 5.09 4

E-PeCBD 4.54 5.72 5.84 4 Z-PeCBD 4.54 5.17 5.29 4


1,2,3,4-TeCB 4.59 5.42 5.55 4 PeCB 5.11 6.05 6.39 4 HCBD 5.60 6.58 7.26 4 pp'DDE 6.51 7.13 7.54 6

trans Nonachlor 6.35 6.95 7.28 6 pp'DDE 6.51 6.78 7.20 6

trans Nonachlor 6.35 6.89 7.21 6 PCB-18 5.24 5.64 5.69 1 PCB-31 5.67 5.85 5.98 1 PCB-52 5.84 6.80 6.98 1 PCB-49 5.85 6.67 6.85 1 PCB-44 5.75 7.23 7.38 1

17

PCB-101 6.38 7.09 7.53 1 PCB-87 6.29 6.98 7.37 1 PCB-99 6.39 7.45 7.90 1 PCB-110 6.48 6.94 7.45 1 PCB-151 6.64 6.99 7.62 1 PCB-153 6.92 7.47 8.33 1 PCB-138 6.83 7.48 8.27 1 PCB-180 7.36 7.44 8.70 1 PCB-170 7.27 7.52 8.69 1 PCB-199 7.20 7.32 8.43 1 PCB-195 7.56 7.74 9.19 1 PCB-194 7.80 7.37 9.05 1 PCB-209 8.18 8.01 10.07 1 PCB-66 6.20 7.46 7.80 1 PCB-105 6.65 7.80 8.43 1 PCB-118 6.74 6.76 7.47 1 PCB-156 7.18 7.25 8.35 1 PCB-81 6.36 6.22 6.66 1 PCB-77 6.36 5.99 6.43 1 PCB-126 6.89 6.23 7.07 1 PCB-169 7.42 6.76 8.07 1 PCB-18 5.24 6.32 6.37 1 PCB-31 5.67 6.36 6.49 1 PCB-52 5.84 6.81 6.99 1 PCB-49 5.85 6.69 6.88 1 PCB-44 5.75 7.01 7.17 1 PCB-101 6.38 7.29 7.74 1 PCB-87 6.29 7.20 7.59 1 PCB-99 6.39 7.37 7.82 1 PCB-110 6.48 7.19 7.71 1 PCB-151 6.64 7.14 7.77 1 PCB-153 6.92 7.57 8.43 1 PCB-138 6.83 7.59 8.37 1 PCB-180 7.36 7.61 8.87 1 PCB-170 7.27 7.67 8.85 1 PCB-199 7.20 7.60 8.71 1 PCB-195 7.56 7.83 9.28 1 PCB-194 7.80 7.38 9.06 1 PCB-209 8.18 7.80 9.86 1 PCB-66 6.20 7.59 7.93 1 PCB-105 6.65 7.61 8.25 1

18

PCB-118 6.74 7.17 7.88 1 PCB-156 7.18 7.43 8.52 1 PCB-81 6.36 6.03 6.46 1 PCB-77 6.36 6.25 6.68 1 PCB-126 6.89 6.35 7.19 1 PCB-169 7.42 6.93 8.25 1 PCB-18 5.24 6.38 6.43 1 PCB-31 5.67 6.49 6.62 1 PCB-52 5.84 6.89 7.07 1 PCB-49 5.85 6.65 6.83 1 PCB-44 5.75 7.12 7.28 1 PCB-101 6.38 7.30 7.75 1 PCB-87 6.29 7.27 7.67 1 PCB-99 6.39 7.29 7.74 1 PCB-110 6.48 7.27 7.78 1 PCB-151 6.64 7.09 7.72 1 PCB-153 6.92 7.59 8.45 1 PCB-138 6.83 7.58 8.37 1 PCB-180 7.36 7.56 8.82 1 PCB-170 7.27 7.56 8.74 1 PCB-199 7.20 7.53 8.64 1 PCB-195 7.56 7.53 8.98 1 PCB-194 7.80 7.32 9.00 1 PCB-209 8.18 7.65 9.71 1 PCB-66 6.20 7.74 8.08 1 PCB-105 6.65 7.79 8.43 1 PCB-118 6.74 7.19 7.90 1 PCB-156 7.18 7.54 8.63 1 PCB-77 6.36 6.13 6.56 1 PCB-126 6.89 6.29 7.12 1 PCB-169 7.42 6.71 8.03 1

PCB-28/31 5.67 6.33 6.37 3 PCB-18 5.24 5.96 5.97 3 PCB-66 6.20 7.33 7.45 3

PCB-70/76 6.17 6.95 7.06 3 PCB-50/60/81 6.03 7.37 7.45 3

PCB-52 5.84 6.74 6.80 3 PCB-47/48 5.82 6.10 6.15 3

PCB-74 6.20 7.18 7.30 3 PCB-49 5.85 6.72 6.77 3 PCB-64 5.95 7.09 7.16 3

19

PCB-42 5.76 7.03 7.07 3 PCB-101 6.38 7.13 7.30 3 PCB-84 6.04 7.96 8.05 3 PCB-118 6.74 7.54 7.86 3 PCB-110 6.48 7.24 7.44 3

PCB-87/97 6.29 7.40 7.54 3 PCB-105 6.65 7.54 7.82 3 PCB-95 6.13 6.87 6.98 3 PCB-85 6.30 7.35 7.50 3 PCB-92 6.35 7.54 7.70 3 PCB-82 6.20 7.48 7.60 3 PCB-91 6.13 6.34 6.44 3 PCB-153 6.92 7.63 8.05 3 PCB-138 6.83 7.69 8.06 3 PCB-149 6.67 7.00 7.28 3 PCB-146 6.89 8.09 8.49 3 PCB-141 6.82 7.75 8.11 3 PCB-151 6.64 8.06 8.34 3 PCB-132 6.58 7.17 7.41 3 PCB-136 6.22 7.01 7.13 3 PCB-180 7.36 7.71 8.45 3

PCB-187/182 7.19 7.46 8.07 3 PCB-203/196 7.65 8.14 9.14 3

PCB-194 7.80 7.38 8.52 3 PCB-28/31 5.67 6.29 6.33 3

PCB-66 6.20 7.45 7.57 3 PCB-70/76 6.17 7.20 7.31 3

PCB-50/60/81 6.03 7.67 7.76 3 PCB-52 5.84 6.79 6.84 3

PCB-47/48 5.82 6.80 6.85 3 PCB-74 6.20 7.23 7.35 3 PCB-49 5.85 6.92 6.98 3 PCB-64 5.95 7.23 7.30 3 PCB-42 5.76 7.34 7.38 3 PCB-101 6.38 7.08 7.25 3 PCB-84 6.04 7.81 7.90 3 PCB-118 6.74 7.39 7.71 3 PCB-110 6.48 7.31 7.51 3

PCB-87/97 6.29 7.75 7.89 3 PCB-105 6.65 7.44 7.72 3 PCB-95 6.13 7.04 7.14 3

20

PCB-85 6.30 7.52 7.67 3 PCB-92 6.35 7.76 7.93 3 PCB-82 6.20 7.74 7.86 3 PCB-91 6.13 6.63 6.74 3 PCB-99 6.39 7.19 7.37 3 PCB-153 6.92 7.39 7.82 3 PCB-138 6.83 7.52 7.89 3 PCB-149 6.67 7.46 7.75 3 PCB-146 6.89 7.90 8.30 3 PCB-141 6.82 7.60 7.96 3 PCB-151 6.64 7.90 8.17 3 PCB-132 6.58 7.20 7.45 3 PCB-136 6.22 7.13 7.25 3 PCB-180 7.36 7.40 8.15 3

PCB-187/182 7.19 7.38 7.99 3 PCB-203/196 7.65 7.82 8.82 3

PCB-184 7.80 7.09 8.22 3 PCB-28/31 5.67 6.53 6.57 3

PCB-66 6.20 7.34 7.46 3 PCB-70/76 6.17 7.21 7.32 3

PCB-50/60/81 6.03 7.62 7.70 3 PCB-52 5.84 6.48 6.54 3


PCB-87/97 6.29 7.64 7.79 3 PCB-105 6.65 7.43 7.71 3 PCB-95 6.13 6.72 6.83 3 PCB-85 6.30 7.26 7.41 3 PCB-92 6.35 7.01 7.17 3 PCB-82 6.20 7.65 7.77 3 PCB-91 6.13 6.30 6.40 3 PCB-153 6.92 7.51 7.93 3 PCB-138 6.83 7.49 7.87 3 PCB-149 6.67 7.34 7.63 3

21

PCB-146 6.89 7.90 8.30 3 PCB-141 6.82 7.48 7.84 3 PCB-151 6.64 7.47 7.74 3 PCB-132 6.58 6.81 7.06 3 PCB-180 7.36 7.43 8.18 3

PCB-187/182 7.19 7.40 8.01 3 PCB-203/196 7.65 7.80 8.79 3

PCB-194 7.80 7.11 8.24 3 PCB-28/31 5.67 6.88 6.92 3

PCB-66 6.20 7.76 7.88 3 PCB-70/76 6.17 7.60 7.71 3

PCB-50/60/81 6.03 8.00 8.09 3 PCB-52 5.84 6.85 6.91 3


PCB-87/97 6.29 7.91 8.06 3 PCB-105 6.65 7.83 8.11 3 PCB-95 6.13 7.06 7.17 3 PCB-85 6.30 7.70 7.85 3 PCB-92 6.35 7.64 7.80 3 PCB-82 6.20 8.02 8.14 3 PCB-91 6.13 6.80 6.90 3 PCB-99 6.39 7.23 7.40 3 PCB-153 6.92 7.81 8.24 3 PCB-138 6.83 7.85 8.22 3 PCB-149 6.67 7.71 7.99 3 PCB-146 6.89 8.25 8.66 3 PCB-141 6.82 7.80 8.17 3 PCB-151 6.64 8.01 8.28 3 PCB-132 6.58 7.42 7.67 3 PCB-180 7.36 7.71 8.45 3

PCB-187/182 7.19 7.73 8.34 3 PCB-203/196 7.65 8.13 9.13 3

PCB-194 7.80 7.37 8.50 3

22

Table A4. Database used for model development: Third Level

Compound logKow logBΑFt LogBΑFfd Reference HCE 4.14 4.55 4.61 4

Z-1,1,2,4-TeCBD 4.23 4.91 4.97 4 1,1,4,4-TeCBD 4.29 4.95 5.02 4

E-PeCBD 4.54 5.75 5.87 4 Z-PeCBD 4.54 5.53 5.65 4



Z-1,1,2,4-TeCBD 4.23 4.79 4.86 4 1,1,4,4-TeCBD 4.29 4.83 4.90 4

E-PeCBD 4.54 5.71 5.83 4 Z-PeCBD 4.54 5.40 5.52 4



Z-1,1,2,4-TeCBD 4.23 4.36 4.42 4 1,1,4,4-TeCBD 4.29 4.33 4.40 4

E-PeCBD 4.54 5.33 5.45 4 Z-PeCBD 4.54 4.51 4.63 4


1,2,3,4-TeCB 4.59 5.05 5.18 4 PeCB 5.11 5.61 5.95 4 HCBD 5.60 5.74 6.41 4

PCB-28/31 5.67 6.85 6.89 3 PCB-18 5.24 5.73 5.75 3

23

PCB-22 5.58 6.36 6.39 3 PCB-16 5.16 5.90 5.92 3 PCB-17 5.25 5.51 5.52 3

PCB-24/27 5.40 6.74 6.76 3 PCB-66 6.20 7.67 7.79 3

PCB-70/76 6.17 7.45 7.56 3 PCB-50/60/81 6.03 7.84 7.93 3

PCB-52 5.84 6.95 7.01 3 PCB-47/48 5.82 7.12 7.18 3

PCB-74 6.20 7.54 7.66 3 PCB-49 5.85 7.07 7.13 3 PCB-64 5.95 7.44 7.51 3 PCB-42 5.76 7.44 7.49 3 PCB-53 5.62 6.47 6.51 3 PCB-40 5.66 6.52 6.55 3 PCB-101 6.38 7.28 7.45 3 PCB-84 6.04 8.20 8.28 3 PCB-118 6.74 7.83 8.15 3 PCB-110 6.48 7.58 7.79 3


PCB-187/182 7.19 7.82 8.43 3 PCB-203/196 7.65 8.26 9.26 3

PCB-194 7.80 7.43 8.56 3 PCB-18 5.24 6.37 6.42 1 PCB-31 5.67 7.01 7.14 1

24

PCB-52 5.84 7.19 7.37 1 PCB-49 5.85 6.57 6.75 1 PCB-44 5.75 7.31 7.46 1 PCB-101 6.38 7.53 7.97 1 PCB-87 6.29 7.19 7.59 1 PCB-99 6.39 8.15 8.60 1 PCB-110 6.48 7.47 7.98 1 PCB-151 6.64 6.67 7.30 1 PCB-153 6.92 8.18 9.04 1 PCB-138 6.83 8.17 8.95 1 PCB-180 7.36 8.22 9.48 1 PCB-170 7.27 8.18 9.35 1 PCB-199 7.20 8.22 9.33 1 PCB-195 7.56 8.45 9.91 1 PCB-194 7.80 8.21 9.90 1 PCB-209 8.18 8.37 10.43 1 PCB-66 6.20 7.93 8.27 1 PCB-105 6.65 8.07 8.70 1 PCB-118 6.74 7.77 8.48 1 PCB-156 7.18 8.23 9.32 1 PCB-81 6.36 6.80 7.24 1 PCB-77 6.36 6.45 6.89 1 PCB-126 6.89 7.20 8.04 1 PCB-169 7.42 7.58 8.90 1

25

Table B1. Database used for model validation: First Level Compound logKow logBΑFt LogBΑFfd Reference ppDDE 6.96 7.05 7.50 3 ppDDD 6.91 6.78 7.20 3 ppDDT 6.90 6.72 7.13 3 mirex 5.28 6.92 6.94 3 photomirex 7.14 6.85 7.42 3 γ-chlordane 6.00 6.61 6.69 3 α-BHC 3.80 4.70 4.70 3 lindane 3.72 5.12 5.13 3 HCBD 4.78 6.05 6.05 3 OCS 6.29 7.11 7.25 3 HCB 5.73 6.33 6.37 3 QCB 5.18 6.22 6.23 3 1,2,3,5 TECB 4.56 5.82 5.83 3 1,2,4,5 TECB 4.64 6.22 6.22 3 1,2,3,4 TECB 4.60 5.76 5.76 3 1,3,5 TCB 4.19 5.41 5.41 3 1,2,4 TCB 4.02 5.29 5.29 3 1,2,3 TCB 4.05 4.55 4.55 3 2,4,5 TCT 4.80 5.89 5.90 3 PCT 6.20 6.32 6.44 3

26

Table B2. Database used for model validation: Second Level Compound logKow logBΑFt LogBΑFfd Reference 1,3 dichlorobenzene 3.53 3.86 3.86 7 1,4 dichlorobenzene 3.44 4.53 4.53 7 1,2 dichlorobenzene 3.43 4.46 4.46 7 1,3,5 trichlorobenzene 4.19 4.45 4.46 7 1,2,4 trichlorobenzene 4.02 4.90 4.91 7 1,2,3 trichlorobenzene 4.14 4.77 4.78 7 1,2,3,5 tetrachlorobenzene 4.62 5.20 5.23 7 1,2,4,5 tetrachlorobenzene 4.64 5.70 5.74 7 pentachlorobenzene 5.18 6.12 6.23 7 hexachlorobenzene 5.73 6.71 7.03 7 ppDDE 6.96 7.55 8.00 3 ppDDD 6.91 6.47 6.89 3 ppDDT 6.90 6.98 7.39 3 mirex 5.28 6.93 6.95 3 photomirex 7.14 7.16 7.74 3 γ-chlordane 6.00 6.07 6.15 3 α-BHC 3.80 5.12 5.12 3 lindane 3.72 5.30 5.30 3 HCBD 4.78 5.27 5.27 3 OCS 6.29 6.81 6.95 3 HCB 5.73 5.95 5.99 3 QCB 5.18 6.59 6.60 3 1,2,3,5 TECB 4.56 5.57 5.57 3 1,2,4,5 TECB 4.64 5.36 5.36 3 1,2,3,4 TECB 4.60 5.55 5.56 3 1,3,5 TCB 4.19 4.93 4.93 3 1,2,4 TCB 4.02 5.12 5.12 3 1,2,3 TCB 4.05 4.29 4.29 3 PCT 6.20 6.15 6.27 3 ppDDE 6.96 7.20 7.65 3 ppDDD 6.91 6.28 6.70 3 ppDDT 6.90 7.18 7.59 3 mirex 5.28 7.11 7.13 3 photomirex 7.14 6.92 7.49 3 γ-chlordane 6.00 6.75 6.83 3 α-BHC 3.80 5.40 5.40 3 lindane 3.72 5.56 5.56 3 HCBD 4.78 6.70 6.70 3 OCS 6.29 7.69 7.83 3

27

HCB 5.73 6.60 6.65 3 QCB 5.18 6.36 6.38 3 1,2,3,5 TECB 4.56 5.97 5.97 3 1,2,4,5 TECB 4.64 6.40 6.40 3 1,2,3,4 TECB 4.60 6.16 6.17 3 1,3,5 TCB 4.19 6.26 6.27 3 1,2,4 TCB 4.02 5.62 5.62 3 1,2,3 TCB 4.05 5.47 5.47 3 2,4,5 TCT 4.80 6.32 6.33 3 2,3,6 TCT 4.80 6.40 6.40 3 PCT 6.20 7.11 7.23 3 ppDDE 6.96 6.95 7.40 3 ppDDD 6.91 6.21 6.63 3 ppDDT 6.90 6.80 7.21 3 mirex 5.28 7.35 7.36 3 photomirex 7.14 6.55 7.12 3 γ-chlordane 6.00 5.77 5.85 3 α-BHC 3.80 4.59 4.59 3 lindane 3.72 4.52 4.52 3 HCBD 4.78 6.59 6.60 3 OCS 6.29 7.73 7.87 3 HCB 5.73 6.37 6.41 3 QCB 5.18 6.05 6.06 3 1,2,3,5 TECB 4.56 5.74 5.75 3 1,2,4,5 TECB 4.64 6.31 6.32 3 1,2,3,4 TECB 4.60 5.33 5.33 3 1,3,5 TCB 4.19 6.52 6.52 3 1,2,4 TCB 4.02 4.91 4.91 3 2,4,5 TCT 4.80 5.59 5.60 3 2,3,6 TCT 4.80 5.80 5.80 3 PCT 6.20 6.93 7.04 3

28

Table B3. Database used for model validation: Third Level Compound logKow logBΑFt LogBΑFfd Reference 1,3 dichlorobenzene 3.53 3.60 3.60 7 1,4 dichlorobenzene 3.44 3.91 3.91 7 1,2 dichlorobenzene 3.43 3.94 3.94 7 1,3,5 trichlorobenzene 4.19 4.40 4.41 7 1,2,4 trichlorobenzene 4.02 4.76 4.77 7 1,2,3 trichlorobenzene 4.14 4.54 4.55 7 1,2,3,5 tetrachlorobenzene 4.62 5.05 5.08 7 1,2,4,5 tetrachlorobenzene 4.64 5.46 5.50 7 pentachlorobenzene 5.18 5.93 6.04 7 hexachlorobenzene 5.73 6.42 6.74 7 ppDDE 6.96 7.49 7.95 3 ppDDD 6.91 6.80 7.22 3 ppDDT 6.90 7.28 7.69 3 mirex 5.28 7.36 7.38 3 photomirex 7.14 7.28 7.86 3 γ-chlordane 6.00 7.04 7.12 3 α-BHC 3.80 4.69 4.69 3 lindane 3.72 5.05 5.05 3 HCBD 4.78 5.54 5.55 3 OCS 6.29 7.63 7.77 3 HCB 5.73 6.50 6.54 3 QCB 5.18 5.65 5.67 3 1,2,3,4 TECB 4.60 4.91 4.91 3 1,2,4 TCB 4.02 4.57 4.57 3 PCT 6.20 6.25 6.37 3 ppDDE 6.96 7.53 7.98 3 ppDDD 6.91 6.69 7.11 3 ppDDT 6.90 7.42 7.83 3 mirex 5.28 7.32 7.33 3 photomirex 7.14 7.23 7.80 3 γ-chlordane 6.00 6.61 6.68 3 α-BHC 3.80 4.82 4.82 3 lindane 3.72 5.00 5.00 3 OCS 6.29 7.63 7.77 3 HCB 5.73 6.28 6.32 3 PCT 6.20 6.37 6.49 3 ppDDE 6.96 7.77 8.22 3 ppDDD 6.91 6.71 7.13 3 ppDDT 6.90 7.23 7.65 3

29

mirex 5.28 7.32 7.34 3 photomirex 7.14 7.34 7.92 3 γ-chlordane 6.00 6.36 6.44 3 α-BHC 3.80 4.56 4.56 3 lindane 3.72 4.77 4.77 3 OCS 6.29 7.47 7.61 3 HCB 5.73 6.10 6.15 3 ppDDE 6.96 7.93 8.38 3 ppDDD 6.91 6.75 7.17 3 ppDDT 6.90 7.73 8.15 3 mirex 5.28 7.63 7.65 3 photomirex 7.14 7.57 8.14 3 γ-chlordane 6.00 6.42 6.50 3 α-BHC 3.80 4.71 4.71 3 lindane 3.72 4.82 4.82 3 OCS 6.29 7.70 7.85 3 HCB 5.73 6.37 6.41 3 QCB 5.18 5.86 5.88 3

30

Table B4. Database used for model validation: Fourth Level Compound logKow logBΑFt LogBΑFfd Reference ppDDE 6.96 8.01 8.46 3 ppDDD 6.91 6.91 7.33 3 ppDDT 6.90 7.58 8.00 3 mirex 5.28 7.10 7.12 3 photomirex 7.14 7.98 8.56 3 γ-chlordane 6.00 7.37 7.45 3 α-BHC 3.80 4.79 4.79 3 lindane 3.72 5.66 5.66 3 HCB 5.73 6.43 6.47 3 QCB 5.18 6.68 6.69 3 1,2,3,5 TECB 4.56 6.40 6.41 3 1,3,5 TCB 4.19 5.32 5.32 3