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Istituto Superiore di Sanita’

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:

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Istituto Superiore di Sanita’

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  1. Istituto Superiore di Sanita’

  2. Istituto Superiore di Sanita’ Rome Italy OpenTox Scientific Responsible: Romualdo Benigni rbenigni@iss.it

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

  4. 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

  5. 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

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

  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.

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