Istituto Superiore di Sanita’

Istituto Superiore di Sanita’Rome Italy

OpenTox Scientific Responsible: Romualdo Benigni

rbenigni@iss.it

http://ecb.jrc.it/documents/QSAR/EUR_22772_EN.pdf

Toxtree 1.51 Rulebase for mutagens / carcinogens

Structure-based approach consisting of:

-New compilation of Structure Alerts (genotox and non-genotox)

-Three mechanistically-based QSARs for congeneric classes (aromatic amines, aldehydes)

Toxtree (version 1.50): http://ecb.jrc.it/qsar/qsar-tools/index.php?c=TOXTREE Manual : http://ecb.jrc.it/documents/QSAR/EUR_23241_EN.pdf

Database: ISSCAN version 2a

http://www.iss.it/ampp/dati/cont.php?id=233&lang=1&tipo=7

n=890

Various sources (DSSTox, NTP, IARC, Toxnet, SOC, EINECS)

fields: structure, names, CAS, TD50, tumor sites, carcinogenicity call,

mutagenicity call

Carcinogenicity / mutagenicity (Ames test)

References critically reviewed

Contraddicting results either resolved or rejected

Small experiments not included

QSAR-ready = data coded for QSAR analysis

http://www.iss.it/ampp/dati/cont.php?id=233&lang=1&tipo=7

Selected pubblications:

Benigni R. (Ed) (2003) Structure-Activity Relationships (QSAR) models of mutagens and carcinogens; CRC Press, Boca Raton.

Benigni R. (2005) Structure-activity relationship studies of chemical mutagens and carcinogens: mechanistic investigations and prediction approaches. Chem.Revs., 105: 1767-1800.

Benigni R., C. Bossa, A. M. Richard, and C. Yang (2008) A novel approach: chemical relational databases, and the role of the ISSCAN database on assessing chemical carcinogenity. Ann.Ist.Sup.San., 44: 48-56.

Benigni R., C. Bossa (2008) Predictivity of QSAR. J.Chem.Inf.Model., 48: 971-980.