New Approach for In Silico Genotoxicity Testing of Impurities and Degradants

This application poster presents a novel approach to aid this assessment based on probabilistic predictors of mutagenicity in Ames test and binding to Estrogen Receptor, supplemented by a knowledge-based system of structural alerts. The list of potentially hazardous structural fragments was compiled from various literature sources and refined by analyzing their performance on data from different assays detecting point mutational and/or clastogenic mechanisms of DNA damage (Ames test, in vitro chromosomal aberrations, micronucleus test, mouse lymphoma assay, sister chromatid exchange). Finally, the expert system was tested on the Carcinogenic Potency Database and FDA carcinogenicity data to ensure detection of common non-genotoxic carcinogens.