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Simple and α,β‐unsaturated aldehydes: Correct prediction of genotoxic activity through structure–activity relationship models
Author(s) -
Benigni Romualdo,
Conti Luigi,
Crebelli Riccardo,
Rodomonte Andrea,
Vari' Maria Rosaria
Publication year - 2005
Publication title -
environmental and molecular mutagenesis
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1
H-Index - 87
eISSN - 1098-2280
pISSN - 0893-6692
DOI - 10.1002/em.20158
Subject(s) - simple (philosophy) , biological system , toxicology , chemistry , biology , epistemology , philosophy
Aldehydes are widespread environmental and industrial compounds, able to stimulate a range of adverse health effects (e.g., general toxicity, allergenic reactions, mutagenicity, and carcinogenicity). We have previously presented quantitative structure–activity relationships (QSARs) for the genotoxicity of simple and α,β‐unsaturated aliphatic aldehydes. In this study, we show that the QSAR models are able to correctly predict––based only on the knowledge of the chemical structure––the genotoxicity of other aldehydes, not considered in the development phase of the models. This adds confidence to the reliability of our QSAR models as tools for the theoretical assessment of the genotoxic hazard posed by aldehydes. The analysis of SOS Chromotest induction ability and the ease of formation of DNA adducts by the aldehydes provided further mechanistic insights. Environ. Mol. Mutagen., 2005. © 2005 Wiley‐Liss, Inc.