Lu, G.-H.; Yuan, X.; Zhao, Y.-H. QSAR study on the toxicity of substituted benzenes to the algae (Scenedesmus obliquus). Chemosphere 2001, 44, 437–440.

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Lu, G.-H.; Yuan, X.; Zhao, Y.-H. QSAR study on the toxicity of substituted benzenes to the algae (Scenedesmus obliquus). Chemosphere 2001, 44, 437–440.

QDB archive DOI: 10.15152/QDB.144   DOWNLOAD

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Property pEC50: 48-h Algal toxicity as log(1/EC50) [log(mol/l)]

Eq1: Substituted benzenes

Regression model (regression)

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dc.date.accessioned2015-03-31T19:58:01Z
dc.date.available2015-03-31T19:58:01Z
dc.date.issued2015-03-31*
dc.identifier.urihttp://hdl.handle.net/10967/144
dc.identifier.urihttp://dx.doi.org/10.15152/QDB.144
dc.description.abstract50% effective inhibition concentration 48h-EC50 of 40 substituted benzenes to the algae (Scenedesmus obliquus) was determined. The energy of the lowest unoccupied molecular orbital (ELUMO) was calculated by the quantum chemical method MOPAC6.0-AM1. By using ELUMO and the hydrophobicity parameter log Kow the quantitative structure–activity relationship model (QSAR) was developed: log(1/EC50) = 0.272 log Kow − 0.659ELUMO + 2.54, R2=0.793, S.E.=0.316, F=71.07, n=40. A series of equations were obtained about the measured EC50 values of different subclasses of compounds. For those compounds containing double –NO2, their toxicity may be related chiefly to the intracellular reduction of –NO2 obtaining electron, while for anilines and phenols, Kow contributes most to the QSAR and ELUMO very little.
dc.publisherIiris Kahn
dc.rightsAttribution 4.0 International
dc.rights.urihttp://creativecommons.org/licenses/by/4.0/
dc.titleLu, G.-H.; Yuan, X.; Zhao, Y.-H. QSAR study on the toxicity of substituted benzenes to the algae (Scenedesmus obliquus). Chemosphere 2001, 44, 437–440.
qdb.property.endpoint3. Ecotoxic effects 3.2. Short-term toxicity to algaeen_US
qdb.property.speciesScenedesmus obliquus (Green alga)en_US
qdb.property.speciesAcutodemus obliquus (Green alga)
qdb.descriptor.applicationMOPAC 6.0en_US
qdb.prediction.applicationMinitaben_US
bibtex.entryarticleen_US
bibtex.entry.authorLu, G.-H.
bibtex.entry.authorYuan, X.
bibtex.entry.authorZhao, Y.-H.
bibtex.entry.doi10.1016/s0045-6535(00)00214-9en_US
bibtex.entry.journalChemosphereen_US
bibtex.entry.monthJul
bibtex.entry.number3en_US
bibtex.entry.pages437–440en_US
bibtex.entry.titleQSAR study on the toxicity of substituted benzenes to the algae (Scenedesmus obliquus)en_US
bibtex.entry.volume44en_US
bibtex.entry.year2001
qdb.model.typeRegression model (regression)en_US


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