REPOSITORY QDB GUIDELINES CITING BLOG

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.

QsarDB Repository

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

QsarDB content

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

Eq6: Model for haloacetic acids

Regression model (regression)   QMRF

Open in:QDB Explorer QDB Predictor

Name Type n

R2

σ

Training set training 40 0.902 0.489

Citing

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

Metadata

Show full item record

Title: 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.
Abstract: The 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.
URI: http://hdl.handle.net/10967/215
http://dx.doi.org/10.15152/QDB.215
Date: 2020-02-18


Files in this item

Name Description Format Size View
2008BMC5720.qdb.zip Model for haloacetic acids application/x-zip 27.30Kb View/Open
Q13-410-0036.pdf QMRF PDF 34.55Kb View/Open
Files associated with this item are distributed
under Creative Commons license.

This item appears in the following Collection(s)

Show full item record