Structural alerts for estimating the carcinogenicity of pesticides and biocides

James Devillers 1 Enrico Mombelli 2 R. Samsera 3
1 Centre de Traitement de l'Informatique Scientifique
2 INERIS - Institut National de l'Environnement Industriel et des Risques
3 ANSES - Agence nationale de sécurité sanitaire de l'alimentation, de l'environnement et du travail
Abstract : More than 20 years ago, Ashby and Tennant showed the interest of structural alerts for the prediction of the carcinogenicity of chemicals. These structural alerts are functional groups or structural features of various sizes that are linked to the level of carcinogenicity of chemicals. Since this pioneering work it has been possible to refine the alerts over time, as more experimental results have become available and additional mechanistic insights have been gained. To date, one of the most advanced lists of structural alerts for evaluating the carcinogenic potential of chemicals is the list proposed by Benigni and Bossa and that is implemented as a rule-based system in Toxtree and in the OECD QSAR Application Toolbox. In order to gain insight into the applicability of this system to the detection of potential carcinogens we screened about 200 pesticides and biocides showing a high structural diversity. Prediction results were compared with experimental data retrieved from an extensive bibliographical review. The prediction correctness was only equal to 60.14%. Attempts were made to analyse the sources of mispredictions
Keywords : BIOCIDES CARCINOGENICITY EXTERNAL VALIDATION OECD QSAR APPLICATION TOOLBOX PESTICIDES STRUCTURAL ALERTS TOXTREE
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Journal articles
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Submitted on : Friday, March 21, 2014 - 2:22:22 PM
Last modification on : Monday, October 21, 2019 - 3:33:28 PM

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James Devillers, Enrico Mombelli, R. Samsera. Structural alerts for estimating the carcinogenicity of pesticides and biocides. SAR and QSAR in Environmental Research, Taylor & Francis, 2011, 22 (1-2), pp.89-106. ⟨10.1080/1062936x.2010.548349⟩. ⟨ineris-00963279⟩

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