In Silico Prediction of Chemically Induced Mutagenicity: How to Use QSAR Models and Interpret Their Results.
Information on genotoxicity is an essential piece of information gathering for a comprehensive toxicological characterization of chemicals. Several QSAR models that can predict Ames genotoxicity are freely available for download from the Internet and they can provide relevant information for the toxicological profiling of chemicals. Indeed, they can be straightforwardly used for predicting the presence or absence of genotoxic hazards associated with the interactions of chemicals with DNA.Nevertheless, and despite the ease of use of these models, the scientific challenge is to assess the reliability of information that can be obtained from these tools. This chapter provides instructions on how to use freely available QSAR models and on how to interpret their predictions.
INERIS-Institut National de l'Environnement Industriel et des Risques, Parc technologique ALATA - B.P. n°2, 5, rue Taffanel, 60550, Verneuil-en-Halatte, France. Enrico.MOMBELLI@ineris.fr.
Enrico
E
Mombelli
Laboratory of Environmental Chemistry and Toxicology, IRCCS-Istituto di Ricerche Farmacologiche "Mario Negri", Milano, Italy.
Giuseppa
G
Raitano
Mario Negri Institute for Pharmacological Research, IRCCS, Milano, Italy.
Emilio
E
Benfenati
D019295:Computational Biology / Q000379:methods*; D003198:Computer Simulation; D020407:Internet; D008962:Models, Theoretical; D009152:Mutagenicity Tests; D009153:Mutagens / Q000737:chemistry*; D021281:Quantitative Structure-Activity Relationship; D015203:Reproducibility of Results
D009153:Mutagens
Ames test; Mutagenicity; Predictive reliability; QSAR; Structural alerts