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Cronin, M.T.D.; Schultz, T.W. Structure-toxicity relationships for phenols to Tetrahymena pyriformis. Chemosphere 1996, 32, 8, 1453–1468.

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Cronin, M.T.D.; Schultz, T.W. Structure-toxicity relationships for phenols to Tetrahymena pyriformis. Chemosphere 1996, 32, 8, 1453–1468.

QDB archive DOI: 10.15152/QDB.20   DOWNLOAD

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Property pIGC50: 2-day Tetrahymena toxicity as log(1/IGC50) [log(L/mmol)]

5: Selected phenols

Regression model (regression)

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Name Type n

R2

σ

Training training 120 0.899 0.260
6: Selected phenols

Regression model (regression)

Open in:QDB Explorer QDB Predictor

Name Type n

R2

σ

Training training 120 0.773 0.390

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dc.date.accessioned 2012-05-23T15:37:19Z
dc.date.available 2012-05-23T15:37:19Z
dc.date.issued 2012-05-23
dc.identifier.uri http://hdl.handle.net/10967/20
dc.identifier.uri http://dx.doi.org/10.15152/QDB.20
dc.description.abstract Quantitative structure-activity relationships are developed for the toxicity of 166 varied phenol derivatives to the ciliate Tetrahymena pyriformis. A variety of physico-chemical descriptors were calculated but no significant relationship could be obtained for all 166 compounds. When certain chemical groups were omitted from the correlation however, notably the carboxyl-, amino-, nitro, nitroso and acetamide- substituted phenols, an excellent correlation was obtained between toxicity and two parameters. These two parameters (log P and energy of the lowest unoccupied molecular orbital) are explained mechanistically in that they model transport and electrophilicity. The resultant QSAR gave accurate prediction of the toxicity of alkyl, halogenated, alkoxy and aldehyde substituted phenols.
dc.publisher Villu Ruusmann
dc.rights Attribution 4.0 International
dc.rights.uri http://creativecommons.org/licenses/by/4.0/
dc.title Cronin, M.T.D.; Schultz, T.W. Structure-toxicity relationships for phenols to Tetrahymena pyriformis. Chemosphere 1996, 32, 8, 1453–1468.
qdb.property.endpoint 6. Other (Acute toxicity to ciliate protozoa)
qdb.property.species Tetrahymena pyriformis
qdb.descriptor.application MedChem 3.55
qdb.descriptor.application MOPAC 6
qdb.descriptor.application TSAR 2.2
bibtex.entry article
bibtex.entry.author Cronin, M. T. D.
bibtex.entry.author Schultz, T. W.
bibtex.entry.doi 10.1016/0045-6535(96)00054-9
bibtex.entry.journal Chemosphere
bibtex.entry.number 8
bibtex.entry.pages 1453–1468
bibtex.entry.title Structure-toxicity relationships for phenols to Tetrahymena pyriformis
bibtex.entry.volume 32
bibtex.entry.year 1996
qdb.model.type Regression model (regression)


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