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Schultz, T.W.; Riggin, G.W. Predictive correlations for the toxicity of alkyl- and halogen-substituted phenols. Toxicol. Lett. 1985, 25, 1, 47–54.

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Schultz, T.W.; Riggin, G.W. Predictive correlations for the toxicity of alkyl- and halogen-substituted phenols. Toxicol. Lett. 1985, 25, 1, 47–54.

QDB archive DOI: 10.15152/QDB.28   DOWNLOAD

QsarDB content

Property pIGC50: 60-h Tetrahymena toxicity as log(1/IGC50) [log(L/mmol)]

Compounds: 20 | Models: 3 | Predictions: 3

2: All phenols

Regression model (regression)

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Name Type n

R2

σ

Training training 20 0.938 0.193
3: Electron-rich phenols

Regression model (regression)

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Name Type n

R2

σ

Training training 8 0.904 0.134
4: Electron-deficient phenols

Regression model (regression)

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Name Type n

R2

σ

Training training 12 0.990 0.069

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Title: Schultz, T.W.; Riggin, G.W. Predictive correlations for the toxicity of alkyl- and halogen-substituted phenols. Toxicol. Lett. 1985, 25, 1, 47–54.
Abstract: The structure-activity relationships between toxicity (log BR), monitored as cell population growth, and the log 1-octanol/water partition coefficient (log Kow) for a series of 20 alkyl- and halogen-substituted phenols have been examined. The equation log BR = 0.9455 log Kow -1.9190 has been found to be an excellent linear model for these compounds. It explains 93.8% of the variability in toxicity. Subdivision of the tested derivatives based on substituent field electronic effects reveals that those with electron-releasing effects, e.g. methyl or ethyl groups, are slightly less toxic than those with electron-withdrawing effects, e.g. halogen groups.
URI: http://hdl.handle.net/10967/28
http://dx.doi.org/10.15152/QDB.28
Date: 2012-05-23


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