Istituto Superiore di Sanita’. Rome Italy OpenTox Scientific Responsible: Romualdo Benigni

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Structure-Activity Relationships in Toxicology: Introduction (and a case study) Part I. Romualdo Benigni Istituto Superiore di Sanita Rome.

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Presentation transcript:

Istituto Superiore di Sanita’

Rome Italy OpenTox Scientific Responsible: Romualdo Benigni

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): Manual :

Database: ISSCAN version 2a 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

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