Aruoja, V.; Moosus, M.; Kahru, A.; Sihtmäe, M.; Maran, U. Measurement of baseline toxicity and QSAR analysis of 50 non-polar and 58 polar narcotic chemicals for the alga Pseudokirchneriella subcapitata. Chemosphere 2014, 96, 23-32

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Aruoja, V.; Moosus, M.; Kahru, A.; Sihtmäe, M.; Maran, U. Measurement of baseline toxicity and QSAR analysis of 50 non-polar and 58 polar narcotic chemicals for the alga Pseudokirchneriella subcapitata. Chemosphere 2014, 96, 23-32

QDB archive DOI: 10.15152/QDB.106   DOWNLOAD

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Property pEC50: 72-h Algal toxicity as log(1/EC50) [log(L/mmol)]

Tab4a: Baseline model

Regression model (regression)

Open in:QDB ExplorerQDB Predictor

NameTypen

R2

σ

Trainingtraining500.9470.295
Tab4b: Main model

Regression model (regression)

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NameTypen

R2

σ

Trainingtraining870.9150.322
Validationexternal validation210.9240.285
Tab4c: Response surface model

Regression model (regression)

Open in:QDB ExplorerQDB Predictor

NameTypen

R2

σ

Trainingtraining870.8530.423
Validationexternal validation210.9420.257

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  • Aruoja, V.; Moosus, M.; Kahru, A.; Sihtmäe, M.; Maran, U. Data for: Measurement of baseline toxicity and QSAR analysis of 50 non-polar and 58 polar narcotic chemicals for the alga Pseudokirchneriella subcapitata. QsarDB repository, QDB.106. 2013. http://dx.doi.org/10.15152/QDB.106

  • Aruoja, V.; Moosus, M.; Kahru, A.; Sihtmäe, M.; Maran, U. Measurement of baseline toxicity and QSAR analysis of 50 non-polar and 58 polar narcotic chemicals for the alga Pseudokirchneriella subcapitata. Chemosphere 2014, 96, 23-32. http://dx.doi.org/10.1016/j.chemosphere.2013.06.088

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dc.date.accessioned2013-06-27T11:48:05Z
dc.date.available2013-06-27T11:48:05Z
dc.date.issued2013-06-27
dc.identifier.urihttp://hdl.handle.net/10967/106
dc.identifier.urihttp://dx.doi.org/10.15152/QDB.106
dc.description.abstractIn this paper a set of homogenous experimental algal toxicity data was measured for 50 non-polar narcotic chemicals using the alga Pseudokirchneriella subcapitata in a closed test with a growth rate endpoint. Most of the tested compounds are high volume industrial chemicals that so far lacked published REACH-compliant algal growth inhibition values. The test protocol fulfilled the criteria set forth in the OECD guideline 201 and had the same sensitivity as the open test which allowed direct comparison of toxicity values. Baseline QSAR model for non-polar narcotic compounds was established and compared with previous analogous models. Multi-linear QSAR model was derived for the non-polar and 58 previously tested polar (anilines and phenols) narcotic compounds modulating hydrophobicity, molecular size, electronic and molecular stability effects coded in the molecular descriptors. Descriptors in the model were analyzed and applicability domain was assessed providing further guidelines for the in silico prediction purposes in decision support while performing risk assessment. QSAR models in the manuscript are available online through QsarDB repository for exploring and prediction services (http://hdl.handle.net/10967/106).
dc.publisherVillem Aruoja
dc.publisherMaikki Moosus
dc.publisherAnne Kahru
dc.publisherMariliis Sihtmäe
dc.publisherUko Maran
dc.rightsAttribution 4.0 International
dc.rights.urihttp://creativecommons.org/licenses/by/4.0/
dc.titleAruoja, V.; Moosus, M.; Kahru, A.; Sihtmäe, M.; Maran, U. Measurement of baseline toxicity and QSAR analysis of 50 non-polar and 58 polar narcotic chemicals for the alga Pseudokirchneriella subcapitata. Chemosphere 2014, 96, 23-32
qdb.property.endpoint3. Ecotoxic effects 3.2. Short-term toxicity to algaeen_US
qdb.property.speciesPseudokirchneriella subcapitataen_US
qdb.property.speciesRaphidocelis subcapitataen_US
qdb.property.speciesSelenastrum capricornutum
qdb.descriptor.applicationCODESSA 2.20en_US
qdb.prediction.applicationCODESSA 2.20en_US
bibtex.entryarticleen_US
bibtex.entry.authorAruoja, V.
bibtex.entry.authorMoosus, M.
bibtex.entry.authorKahru, A.
bibtex.entry.authorSihtmäe, M.
bibtex.entry.authorMaran, U.
bibtex.entry.doi10.1016/j.chemosphere.2013.06.088en_US
bibtex.entry.journalChemosphereen_US
bibtex.entry.pages23-32en_US
bibtex.entry.titleMeasurement of baseline toxicity and QSAR analysis of 50 non-polar and 58 polar narcotic chemicals for the alga Pseudokirchneriella subcapitataen_US
bibtex.entry.volume96en_US
bibtex.entry.year2014
qdb.model.typeRegression model (regression)en_US
qdb.descriptor.calculationTab4a


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