Evaluation of the OECD QSAR Application Toolbox and Toxtree for estimating the mutagenicity of chemicals. Part 2. α-β unsaturated aliphatic aldehydes.
The OECD QSAR Application Toolbox versions 1.1.01 and 1.1.02 and Toxtree version 1.60, which were developed for facilitating the practical use of (Q)SAR approaches by regulators, include a mechanistic SAR model for predicting the mutagenicity of α-β unsaturated aliphatic aldehydes. The aim of this study was to estimate the interest and limitations of this model. First, the model was re-computed to check its transparency and to verify its statistical validity. Then, the model implemented in the two software tools was tested on 34 chemicals not previously used for its design and for which experimental mutagenic activity data were available in the literature. A critical analysis of the results was performed and the practical interest of the model was discussed.
CTIS, Rillieux La Pape, France. j.devillers@ctis.fr
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J
Devillers
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Mombelli
D000447:Aldehydes / Q000633:toxicity*; D008954:Models, Biological; D008956:Models, Chemical; D009152:Mutagenicity Tests / Q000379:methods*; D021281:Quantitative Structure-Activity Relationship; D012486:Salmonella typhimurium / Q000187:drug effects; D013223:Statistics as Topic
D000447:Aldehydes