Prediction of genotoxic potential of cosmetic ingredients by an in silico battery system consisting of a combination of an expert rule-based system and a statistics-based system

The Journal of Toxicological Sciences
Maki Aiba Née KanekoMasaaki Mori

Abstract

Genotoxicity is the most commonly used endpoint to predict the carcinogenicity of chemicals. The International Conference on Harmonization (ICH) M7 Guideline on Assessment and Control of DNA Reactive (Mutagenic) Impurities in Pharmaceuticals to Limit Potential Carcinogenic Risk offers guidance on (quantitative) structure-activity relationship ((Q)SAR) methodologies that predict the outcome of bacterial mutagenicity assay for actual and potential impurities. We examined the effectiveness of the (Q)SAR approach with the combination of DEREK NEXUS as an expert rule-based system and ADMEWorks as a statistics-based system for the prediction of not only mutagenic potential in the Ames test, but also genotoxic potential in mutagenicity and clastogenicity tests, using a data set of 342 chemicals extracted from the literature. The prediction of mutagenic potential or genotoxic potential by DEREK NEXUS or ADMEWorks showed high values of sensitivity and concordance, while prediction by the combination of DEREK NEXUS and ADMEWorks (battery system) showed the highest values of sensitivity and concordance among the three methods, but the lowest value of specificity. The number of false negatives was reduced with the battery system. We also s...Continue Reading

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Citations

Jul 9, 2016·Angewandte Chemie·Tile GieshoffSiegfried R Waldvogel
Jul 14, 2019·Environmental and Molecular Mutagenesis·Joanna Klapacz, B Bhaskar Gollapudi
Mar 16, 2018·The Journal of Toxicological Sciences·Yu HaranosonoHideyuki Sakaki
Jun 23, 2020·Expert Opinion on Drug Metabolism & Toxicology·Romualdo BenigniManuela Pavan
Aug 8, 2018·Mutagenesis·Takeshi MoritaMasamitsu Honma
Sep 28, 2018·Mutagenesis·Romualdo Benigni, Cecilia Bossa
Aug 10, 2017·Journal of the American Chemical Society·Tile GieshoffSiegfried R Waldvogel

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