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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)]

Compounds: 80 | Models: 3 | Predictions: 3

1: All phenols

Regression model (regression)

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Name Type n

R2

σ

Training training 71 0.745 0.365
2: Selected phenols

Regression model (regression)

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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 data, please cite the original article and this QDB archive:

  • 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.

  • Ruusmann, V. QDB archive #80. QsarDB repository, 2012. http://dx.doi.org/10.15152/QDB.80

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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.
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.
URI: http://hdl.handle.net/10967/80
http://dx.doi.org/10.15152/QDB.80
Date: 2012-05-23


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