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Benigni, R.; Conti, L.; Crebelli, R.; Rodomonte, A.; Vari’, M. R. Simple and α,β-unsaturated aldehydes: Correct prediction of genotoxic activity through structure-activity relationship models. Environ. Mol. Mutagen. 2005, 46, 268–280.

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Benigni, R.; Conti, L.; Crebelli, R.; Rodomonte, A.; Vari’, M. R. Simple and α,β-unsaturated aldehydes: Correct prediction of genotoxic activity through structure-activity relationship models. Environ. Mol. Mutagen. 2005, 46, 268–280.
QDB archive DOI: 10.15152/QDB.216   DOWNLOAD

QsarDB content

Property logTA100: Mutagenic potency in strain TA100 [log(revertants/umol)]

Eq3: Model for mutagenicityof α,β‐unsaturated aldehydes

Regression model (regression)

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Name Type n

R2

σ

Training set training 17 0.841 0.490

Property Genotoxicity: Genotoxic class

Eq1: Genotoxic classification of simple aldehydes

Regression model (classification)

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Name Type n Accuracy
Training set training 8 1.000
Test set external validation 2 1.000

Property Mutagenicity: Mutagenic class

Eq2: Mutagenic classification of α,β‐unsaturated aldehydes

Regression model (classification)   QMRF

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Name Type n Accuracy
Training set training 20 1.000
Test set external validation 5 1.000

Citing

When using this QDB archive, please cite (see details) it together with the original article:

  • Piir, G. QDB archive #216. QsarDB repository, 2020. http://dx.doi.org/10.15152/QDB.216

  • Benigni, R.; Conti, L.; Crebelli, R.; Rodomonte, A.; Vari’, M. R. Simple and α,β-unsaturated aldehydes: Correct prediction of genotoxic activity through structure-activity relationship models. Environ. Mol. Mutagen. 2005, 46, 268–280. http://dx.doi.org/10.1002/em.20158

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Title: Benigni, R.; Conti, L.; Crebelli, R.; Rodomonte, A.; Vari’, M. R. Simple and α,β-unsaturated aldehydes: Correct prediction of genotoxic activity through structure-activity relationship models. Environ. Mol. Mutagen. 2005, 46, 268–280.
Abstract: 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
URI: http://hdl.handle.net/10967/216
http://dx.doi.org/10.15152/QDB.216
Date: 2020-02-28


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2005EMM268.qdb.zip Models for simple and α,β‐unsaturated aldehydes application/x-zip 12.40Kb View/Open
Q13-410-0067.pdf QMRF PDF 37.33Kb View/Open
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