Journal
JOURNAL OF ENVIRONMENTAL SCIENCE AND HEALTH PART C-ENVIRONMENTAL CARCINOGENESIS & ECOTOXICOLOGY REVIEWS
Volume 32, Issue 3, Pages 273-298Publisher
TAYLOR & FRANCIS INC
DOI: 10.1080/10590501.2014.938955
Keywords
QSAR; genotoxicity; mutagenicity; Ames test; REACH regulation; in silico
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Funding
- EU [LIFE 11 ENV/IT/295]
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We evaluated the performance of seven freely available quantitative structure-activity relationship models predicting Ames genotoxicity thanks to a dataset of chemicals that were registered under the EU Registration, Evaluation, Authorization and Restriction of Chemicals (REACH) regulation. The performance of the models was estimated according to Cooper's statistics and Matthew's Correlation Coefficients (MCC). The Benigni/Bossa rule base originally implemented in Toxtree and re-implemented within the Virtual models for property Evaluation of chemicals within a Global Architecture (VEGA) platform displayed the best performance (accuracy = 92%, sensitivity = 83%, specificity = 93%, MCC = 0.68) indicating that this rule base provides a reliable tool for the identification of genotoxic chemicals. Finally, we elaborated a consensus model that outperformed the accuracy of the individual models.
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