Pérez-Garrido, A.; González, M. P.; Escudero, A. G. Halogenated derivatives QSAR model using spectral moments to predict haloacetic acids (HAA) mutagenicity. Bioorg. Med. Chem. 2008, 16, 5720–5732.

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Pérez-Garrido, A.; González, M. P.; Escudero, A. G. Halogenated derivatives QSAR model using spectral moments to predict haloacetic acids (HAA) mutagenicity. Bioorg. Med. Chem. 2008, 16, 5720–5732.

QDB archive DOI: 10.15152/QDB.215   DOWNLOAD

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Property logTA100: Mutagenic potency in strain TA100 [log(reversions/nmol)]

Eq6: Model for haloacetic acids

Regression model (regression)   QMRF

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Training settraining400.9020.489

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

  • Piir, G. Data for: Halogenated derivatives QSAR model using spectral moments to predict haloacetic acids (HAA) mutagenicity. QsarDB repository, QDB.215. 2020. http://dx.doi.org/10.15152/QDB.215

  • Pérez-Garrido, A.; González, M. P.; Escudero, A. G. Halogenated derivatives QSAR model using spectral moments to predict haloacetic acids (HAA) mutagenicity. Bioorg. Med. Chem. 2008, 16, 5720–5732. http://dx.doi.org/10.1016/j.bmc.2008.03.070

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dc.date.accessioned2020-02-18T12:55:33Z
dc.date.available2020-02-18T12:55:33Z
dc.date.issued2020-02-18
dc.identifier.urihttp://hdl.handle.net/10967/215
dc.identifier.urihttp://dx.doi.org/10.15152/QDB.215
dc.description.abstractThe risk of the presence of haloacetic acids in drinking water as chlorination by-products and the shortage of experimental mutagenicity data for most of them requires a research work. This paper describes a QSAR model to predict direct mutagenicity for these chemicals. The model, able to describe more than 90% of the variance in the experimental activity, was developed with the use of the spectral moment descriptors. The model, using these descriptors with multiplicative effects provides better results than other linear descriptors models based on Geometrical, RDF, WHIM, eigenvalue-based indices, 2D-autocorrelation ones, and information descriptors, taking into account the statistical parameters of the model and the cross-validation results. The structural alerts and the mutagenicity-predicted values from the model output are in agreement with references from other authors. The mutagenicity predicted values for the three haloacetic acids, which have available experimental data (TCAA—Trichloroacetic acid, BDCAA—Bromodichloroacetic acid, and TBAA—Tribromoacetic acid), are reasonably close to their experimental values, specially for the latest two.
dc.publisherGeven Piir
dc.rightsAttribution 4.0 International*
dc.rights.urihttp://creativecommons.org/licenses/by/4.0/*
dc.titlePérez-Garrido, A.; González, M. P.; Escudero, A. G. Halogenated derivatives QSAR model using spectral moments to predict haloacetic acids (HAA) mutagenicity. Bioorg. Med. Chem. 2008, 16, 5720–5732.
qdb.property.endpoint4. Human health effects 4.10. Mutagenicityen_US
qdb.property.speciesSalmonella typhimuriumen_US
qdb.descriptor.applicationMODESLAB 1.0en_US
qdb.prediction.applicationTsar 3.3en_US
bibtex.entryarticleen_US
bibtex.entry.authorPérez-Garrido, A.
bibtex.entry.authorGonzález, M. P.
bibtex.entry.authorEscudero, A. G.
bibtex.entry.doi10.1016/j.bmc.2008.03.070en_US
bibtex.entry.journalBioorg. Med. Chem.en_US
bibtex.entry.monthMay
bibtex.entry.number10en_US
bibtex.entry.pages5720–5732en_US
bibtex.entry.titleHalogenated derivatives QSAR model using spectral moments to predict haloacetic acids (HAA) mutagenicityen_US
bibtex.entry.volume16en_US
bibtex.entry.year2008
qdb.model.typeRegression model (regression)en_US
qdb.model.qmrfEq6=Q13-410-0036


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