Simple and alpha,beta-unsaturated aldehydes: correct prediction of genotoxic activity through structure-activity relationship models.
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 alpha,beta-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.
Benigni
Romualdo
R
Department of Environment and Primary Prevention, Istituto Superiore di Sanità, Viale Regina Elena, Rome, Italy. rbenigni@iss.it
Conti
Luigi
L
Crebelli
Riccardo
R
Rodomonte
Andrea
A
Vari'
Maria Rosaria
MR
D000447:Aldehydes / Q000737:chemistry* / Q000633:toxicity*; D003198:Computer Simulation; D018736:DNA Adducts / Q000187:drug effects*; D015394:Molecular Structure; D009152:Mutagenicity Tests; D009153:Mutagens / Q000737:chemistry* / Q000633:toxicity*; D021281:Quantitative Structure-Activity Relationship; D012475:Salmonella / Q000187:drug effects
D000447:Aldehydes; D018736:DNA Adducts; D009153:Mutagens