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Moosus, M.; Maran, U. Quantitative structure-activity relationship analysis of acute toxicity of diverse chemicals to Daphnia magna with whole molecule descriptors. SAR QSAR Environ. Res. 2011, 22, 7-8, 757–774.

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Moosus, M.; Maran, U. Quantitative structure-activity relationship analysis of acute toxicity of diverse chemicals to Daphnia magna with whole molecule descriptors. SAR QSAR Environ. Res. 2011, 22, 7-8, 757–774.

QDB archive DOI: 10.15152/QDB.111   DOWNLOAD

QsarDB content

Property logLC50: 48-h Daphnia toxicity as log(LC50) [log(mol/L)]

Tab2: Model for diverse chemicals

Regression model (regression)

Open in:QDB Explorer QDB Predictor

Name Type n

R2

σ

Training set training 118 0.740 0.786
External validation set external validation 117 0.554 0.981

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

  • Piir, G. Data for: Quantitative structure-activity relationship analysis of acute toxicity of diverse chemicals to Daphnia magna with whole molecule descriptors. QsarDB repository, QDB.111. 2014. http://dx.doi.org/10.15152/QDB.111

  • Moosus, M.; Maran, U. Quantitative structure-activity relationship analysis of acute toxicity of diverse chemicals to Daphnia magna with whole molecule descriptors. SAR QSAR Environ. Res. 2011, 22, 757–774. http://dx.doi.org/10.1080/1062936X.2011.623317

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dc.date.accessioned 2014-03-27T13:09:29Z
dc.date.available 2014-03-27T13:09:29Z
dc.date.issued 2014-03-27
dc.identifier.uri http://hdl.handle.net/10967/111
dc.identifier.uri http://dx.doi.org/10.15152/QDB.111
dc.description.abstract Quantitative structure–activity relationship analysis and estimation of toxicological effects at lower-mid trophic levels provide first aid means to understand the toxicity of chemicals. Daphnia magnaserves as a good starting point for such toxicity studies and is also recognized for regulatory use in estimating the risk of chemicals. The ECOTOX database was queried and analysed for available data and a homogeneous subset of 253 compounds for the endpoint LC50 48 h was established. A four-parameter quantitative structure–activity relationship was derived (coefficient of determination,r2=0.740) for half of the compounds and internally validated (leave-one-out cross-validated coefficient of determination, r2cv=0.714; leave-many-out coefficient of determination,r2LMO=0.738). External validation was carried out with the remaining half of the compounds (coefficient of determination for external validation,r2ext=0.634). Two of the descriptors in the model (log P, average bonding information content) capture the structural characteristics describing penetration through bio-membranes. Another two descriptors (energy of highest occupied molecular orbital, weighted partial negative surface area) capture the electronic structural characteristics describing the interaction between the chemical and its hypothetical target in the cell. The applicability domain was subsequently analysed and discussed.
dc.publisher Geven Piir
dc.rights Attribution 4.0 International
dc.rights.uri http://creativecommons.org/licenses/by/4.0/
dc.title Moosus, M.; Maran, U. Quantitative structure-activity relationship analysis of acute toxicity of diverse chemicals to Daphnia magna with whole molecule descriptors. SAR QSAR Environ. Res. 2011, 22, 7-8, 757–774.
qdb.property.endpoint 3. Ecotoxic effects 3.1. Short-term toxicity to Daphnia en_US
qdb.property.species Daphnia magna en_US
qdb.descriptor.application KOWWIN en_US
qdb.descriptor.application CODESSA 2.20 en_US
qdb.prediction.application CODESSA 2.20 en_US
bibtex.entry article en_US
bibtex.entry.author Moosus, M.
bibtex.entry.author Maran, U.
bibtex.entry.doi 10.1080/1062936X.2011.623317 en_US
bibtex.entry.journal SAR QSAR Environ. Res. en_US
bibtex.entry.number 7-8 en_US
bibtex.entry.pages 757–774 en_US
bibtex.entry.title Quantitative structure-activity relationship analysis of acute toxicity of diverse chemicals to Daphnia magna with whole molecule descriptors en_US
bibtex.entry.volume 22 en_US
bibtex.entry.year 2011
qdb.model.type Regression model (regression) en_US


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