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Schultz, T.W.; Lin, D.T.; Wesley, S.K. QSARs for monosubstituted phenols and the polar narcosis mechanism of toxicity. Quality Assur. Good Pract. Regul. Law 1992, 1, 2, 132–143.

QsarDB Repository

Schultz, T.W.; Lin, D.T.; Wesley, S.K. QSARs for monosubstituted phenols and the polar narcosis mechanism of toxicity. Quality Assur. Good Pract. Regul. Law 1992, 1, 2, 132–143.

QDB archive DOI: 10.15152/QDB.80   DOWNLOAD

QsarDB content

Property pIGC50: 48-h Tetrahymena toxicity as log(1/IGC50) [log(L/mmol)]

1: All phenols

Regression model (regression)

Open in:QDB Explorer QDB Predictor

Name Type n

R2

σ

Training training 71 0.745 0.365
2: Selected phenols

Regression model (regression)

Open in:QDB Explorer QDB Predictor

Name Type n

R2

σ

Training training 67 0.866 0.252
3: Selected phenols

Regression model (regression)

Open in:QDB Explorer QDB Predictor

Name Type n

R2

σ

Training training 67 0.909 0.208

Citing

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

  • Ruusmann, V. Data for: QSARs for monosubstituted phenols and the polar narcosis mechanism of toxicity. QsarDB repository, QDB.80. 2012. http://dx.doi.org/10.15152/QDB.80

  • Schultz, T. W.; Lin, D. T.; Wesley, S. K. QSARs for monosubstituted phenols and the polar narcosis mechanism of toxicity. Quality Assur. Good Pract. Regul. Law 1992, 1, 132–143.

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dc.date.accessioned 2012-05-23T16:10:56Z
dc.date.available 2012-05-23T16:10:56Z
dc.date.issued 2012-05-23
dc.identifier.uri http://hdl.handle.net/10967/80
dc.identifier.uri http://dx.doi.org/10.15152/QDB.80
dc.description.abstract Eighty 2-, 3-, and 4-position monosubstituted phenols representing various substituents were evaluated for relative toxicity. log IGC50(-1). with a short-term static protocol in the Tetrahymena population growth inhibition bioassay. Quantitative structure-activity relationships (QSAR) were examined using the 1-octanol/water partition coefficient (log Kow ) and ionization constant (pKa ) as independent variables. Four derivatives did not elicit the measured response at saturation. Five derivatives revealed altered high-performance liquid chromatography spectra with time. None of these derivatives were included in QSAR development. In addition, the carboxyl and nitroso derivatives were deleted as statistical outliers. The model log IGC50(-1) = 0.6655 (log Kow ) - 0.1464 (pKa ) + 0.2206, n = 67. r2 = 0.909, s = 0.212. was found to be an excellent predictor of activity of phenols which elicit their toxic response by the polar narcosis mode of action. For the most part the tested derivatives showed little abiotic loss over the duration of the bioassay.
dc.publisher Villu Ruusmann
dc.rights Attribution 4.0 International
dc.rights.uri http://creativecommons.org/licenses/by/4.0/
dc.title Schultz, T.W.; Lin, D.T.; Wesley, S.K. QSARs for monosubstituted phenols and the polar narcosis mechanism of toxicity. Quality Assur. Good Pract. Regul. Law 1992, 1, 2, 132–143.
qdb.property.endpoint 6. Other (Acute toxicity to ciliate protozoa)
qdb.property.species Tetrahymena pyriformis
qdb.descriptor.application ClogP
bibtex.entry article
bibtex.entry.author Schultz, T. W.
bibtex.entry.author Lin, D. T.
bibtex.entry.author Wesley, S. K.
bibtex.entry.journal Quality Assur. Good Pract. Regul. Law
bibtex.entry.number 2
bibtex.entry.pages 132–143
bibtex.entry.title QSARs for monosubstituted phenols and the polar narcosis mechanism of toxicity
bibtex.entry.volume 1
bibtex.entry.year 1992
qdb.model.type Regression model (regression)


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