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 ExplorerQDB Predictor

NameTypen

R2

σ

Training settraining1180.7400.786
External validation setexternal validation1170.5540.981

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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.accessioned2014-03-27T13:09:29Z
dc.date.available2014-03-27T13:09:29Z
dc.date.issued2014-03-27
dc.identifier.urihttp://hdl.handle.net/10967/111
dc.identifier.urihttp://dx.doi.org/10.15152/QDB.111
dc.description.abstractQuantitative 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.publisherGeven Piir
dc.rightsAttribution 4.0 International
dc.rights.urihttp://creativecommons.org/licenses/by/4.0/
dc.titleMoosus, 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.endpoint3. Ecotoxic effects 3.1. Short-term toxicity to Daphniaen_US
qdb.property.speciesDaphnia magnaen_US
qdb.descriptor.applicationKOWWINen_US
qdb.descriptor.applicationCODESSA 2.20en_US
qdb.prediction.applicationCODESSA 2.20en_US
bibtex.entryarticleen_US
bibtex.entry.authorMoosus, M.
bibtex.entry.authorMaran, U.
bibtex.entry.doi10.1080/1062936X.2011.623317en_US
bibtex.entry.journalSAR QSAR Environ. Res.en_US
bibtex.entry.number7-8en_US
bibtex.entry.pages757–774en_US
bibtex.entry.titleQuantitative structure-activity relationship analysis of acute toxicity of diverse chemicals to Daphnia magna with whole molecule descriptorsen_US
bibtex.entry.volume22en_US
bibtex.entry.year2011
qdb.model.typeRegression model (regression)en_US


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