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Seward, J.R.; Schultz, T.W. QSAR Analyses of the Toxicity of Aliphatic Carboxylic Acids and Salts to Tetrahymena Pyriformis. SAR QSAR Environ. Res. 1999, 10, 6, 557–568.

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Seward, J.R.; Schultz, T.W. QSAR Analyses of the Toxicity of Aliphatic Carboxylic Acids and Salts to Tetrahymena Pyriformis. SAR QSAR Environ. Res. 1999, 10, 6, 557–568.

QDB archive DOI: 10.15152/QDB.69   DOWNLOAD

QsarDB content

Property pIGC50: 40-h Tetrahymena toxicity as log(1/IGC50) [log(L/mmol)]

Compounds: 45 | Models: 7 | Predictions: 7

1: Saturated monocarboxylic acids

Regression model (regression)

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Name Type n

R2

σ

Training training 17 0.926 0.102
2: Saturated monocarboxylic acids

Regression model (regression)

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Name Type n

R2

σ

Training training 16 0.944 0.068
3: Saturated dicarboxylic acids

Regression model (regression)

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Name Type n

R2

σ

Training training 9 0.950 0.072
4: Sodium salts of saturated monocarboxylic acids

Regression model (regression)

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Name Type n

R2

σ

Training training 4 0.927 0.191
5: Unsaturated monocarboxylic acids

Regression model (regression)

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Name Type n

R2

σ

Training training 12 0.422 0.317
6: All carboxylic acids

Regression model (regression)

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Name Type n

R2

σ

Training training 37 0.682 0.214
7: All carboxylic acids

Regression model (regression)

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Name Type n

R2

σ

Training training 34 0.847 0.139

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Title: Seward, J.R.; Schultz, T.W. QSAR Analyses of the Toxicity of Aliphatic Carboxylic Acids and Salts to Tetrahymena Pyriformis. SAR QSAR Environ. Res. 1999, 10, 6, 557–568.
Abstract: Carboxylic acids have been conspicuously absent from the quantitative structure activity relationship (QSAR) literature. This study investigated the aquatic toxicity (log(IGC50(-1)) of selected mono- and di-carboxylic acids and their sodium, or disodium salts, tested in the Tetrahymena population growth assay. The relationship between log(IGC50(-1)) and hydrophobicity as described by the 1-octanol/water partition coefficient (log Kow) revealed a distinct sub-class. The relationship [log(IGC50(-1)) = 0.27(log Kow) - 0.68; n = 16, r2 = 0.943, s = 0.07, F = 233, Pr > F = 0.0001] was derived for mono-carboxylic acids. The QSAR [log(IGC50(-1)) = 0.19(log Kow) - 0.66; n = 9, r2 = 0.951, s = 0.08, F = 135, Pr > F = 0.0001] was generated for the di-carboxylic acids. Regression analysis of data for the monosodium carboxylic acid salts yielded the model, log(IGC50(-1)) = 0.60 (log Kow) + 0.58; n = 4, r2 = 0.932, s = 0.19, F = 41.2, Pr > F = 0.008. Values for the ionization constant (pKa) and the energy of the lowest unoccupied molecular orbital (ELUMO) do not vary within the sub-class for saturated acids. Moreover, pKa and ELUMO did not describe differences in toxicity between sub-classes of saturated aliphatic carboxylic acids and salts. However, these descriptors did vary for unsaturated acids. Inclusion of unsaturated acids afforded the derivation of a global response-surface for all aliphatic carboxylic acids, log(IGC50(-1)) = 0.25(log Kow) - 0.13(ELUMO) - 0.54; n = 34, r2 = 0.850, s = 0.138, F = 87.9, Pr > F = 0.0001. Outliers to the response-surface included small molecules that provided 2-positions in which the molecule could potentially undergo electrophilic attacked and other more large, hydrophobic molecules.
URI: http://hdl.handle.net/10967/69
http://dx.doi.org/10.15152/QDB.69
Date: 2012-05-23


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