Papa, E.; Villa, F.; Gramatica, P. Statistically Validated QSARs, Based on Theoretical Descriptors, for Modeling Aquatic Toxicity of Organic Chemicals in Pimephales promelas (Fathead Minnow). J. Chem. Inf. Model. 2005, 45, 5, 1256–1266.

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Papa, E.; Villa, F.; Gramatica, P. Statistically Validated QSARs, Based on Theoretical Descriptors, for Modeling Aquatic Toxicity of Organic Chemicals in Pimephales promelas (Fathead Minnow). J. Chem. Inf. Model. 2005, 45, 5, 1256–1266.

QDB archive DOI: 10.15152/QDB.114   DOWNLOAD

QsarDB content

Property pLC50: 96-h Fathead minnow toxicity as log(1/LC50) [log(L/mmol)]

Eq9: General validated correlation, logP free

Regression model (regression)   QMRF

Open in:QDB ExplorerQDB Predictor

NameTypen

R2

σ

Training settraining2490.7930.597
Validation setexternal validation2000.7230.636

Citing

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

  • Kahn, I. Data for: Statistically Validated QSARs, Based on Theoretical Descriptors, for Modeling Aquatic Toxicity of Organic Chemicals in Pimephales promelas (Fathead Minnow). QsarDB repository, QDB.114. 2014. http://dx.doi.org/10.15152/QDB.114

  • Papa, E.; Villa, F.; Gramatica, P. Statistically Validated QSARs, Based on Theoretical Descriptors, for Modeling Aquatic Toxicity of Organic Chemicals in Pimephales promelas (Fathead Minnow). J. Chem. Inf. Model. 2005, 45, 1256–1266. http://dx.doi.org/10.1021/ci050212l

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dc.date.accessioned2014-04-07T21:42:42Z
dc.date.available2014-04-07T21:42:42Z
dc.date.issued2014-04-08
dc.identifier.urihttp://hdl.handle.net/10967/114
dc.identifier.urihttp://dx.doi.org/10.15152/QDB.114
dc.description.abstractThe use of Quantitative Structure?Activity Relationships in assessing the potential negative effects of chemicals plays an important role in ecotoxicology. (LC50)96h in Pimephales promelas (Duluth database) is widely modeled as an aquatic toxicity end-point. The object of this study was to compare different molecular descriptors in the development of new statistically validated QSAR models to predict the aquatic toxicity of chemicals classified according to their MOA and in a unique general model. The applied multiple linear regression approach (ordinary least squares) is based on theoretical molecular descriptor variety (1D, 2D, and 3D, from DRAGON package, and some calculated logP). The best combination of modeling descriptors was selected by the Genetic Algorithm-Variable Subset Selection procedure. The robustness and the predictive performance of the proposed models was verified using both internal (cross-validation by LOO, bootstrap, Y-scrambling) and external statistical validations (by splitting the original data set into training and validation sets by Kohonen-artificial neural networks (K-ANN)). The model applicability domain (AD) was checked by the leverage approach to verify prediction reliability.
dc.publisherIiris Kahn
dc.rightsAttribution 4.0 International
dc.rights.urihttp://creativecommons.org/licenses/by/4.0/
dc.titlePapa, E.; Villa, F.; Gramatica, P. Statistically Validated QSARs, Based on Theoretical Descriptors, for Modeling Aquatic Toxicity of Organic Chemicals in Pimephales promelas (Fathead Minnow). J. Chem. Inf. Model. 2005, 45, 5, 1256–1266.
qdb.property.endpoint3. Ecotoxic effects 3.3. Acute toxicity to fishen_US
qdb.property.speciesPimephales promelas (Fathead minnow)en_US
qdb.descriptor.applicationDRAGON 5.2en_US
qdb.prediction.applicationMOBY DIGS 1.0 betaen_US
bibtex.entryarticleen_US
bibtex.entry.authorPapa, E.
bibtex.entry.authorVilla, F.
bibtex.entry.authorGramatica, P.
bibtex.entry.doi10.1021/ci050212len_US
bibtex.entry.journalJ. Chem. Inf. Model.en_US
bibtex.entry.number5en_US
bibtex.entry.pages1256–1266en_US
bibtex.entry.titleStatistically Validated QSARs, Based on Theoretical Descriptors, for Modeling Aquatic Toxicity of Organic Chemicals in Pimephales promelas (Fathead Minnow)en_US
bibtex.entry.volume45en_US
bibtex.entry.year2005
qdb.model.typeRegression model (regression)en_US
qdb.model.qmrfEq9=Q13-203-0011


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