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Cronin, M.T.D.; Gregory, B.W.; Schultz, T.W. Quantitative Structure-Activity Analyses of Nitrobenzene Toxicity to Tetrahymena pyriformis. Chem. Res. Toxicol. 1998, 11, 8, 902–908.

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Cronin, M.T.D.; Gregory, B.W.; Schultz, T.W. Quantitative Structure-Activity Analyses of Nitrobenzene Toxicity to Tetrahymena pyriformis. Chem. Res. Toxicol. 1998, 11, 8, 902–908.

QDB archive DOI: 10.15152/QDB.18   DOWNLOAD

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

Compounds: 43 | Models: 8 | Predictions: 8

1: Mononitrobenzenes

Regression model (regression)

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Name Type n

R2

σ

Training training 27 0.793 0.234
2: Mononitrobenzenes

Regression model (regression)

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Name Type n

R2

σ

Training training 26 0.831 0.209
3: Dinitrobenzenes

Regression model (regression)

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Name Type n

R2

σ

Training training 15 0.801 0.315
4: Dinitrobenzenes

Regression model (regression)

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Name Type n

R2

σ

Training training 14 0.873 0.246
5: All nitrobenzenes

Regression model (regression)

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Name Type n

R2

σ

Training training 42 0.851 0.275
6: All nitrobenzenes

Regression model (regression)

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Name Type n

R2

σ

Training training 40 0.888 0.240
7: All nitrobenzenes

Regression model (regression)

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Name Type n

R2

σ

Training training 42 0.902 0.223
8: All nitrobenzenes

Regression model (regression)

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Name Type n

R2

σ

Training training 42 0.887 0.239

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Title: Cronin, M.T.D.; Gregory, B.W.; Schultz, T.W. Quantitative Structure-Activity Analyses of Nitrobenzene Toxicity to Tetrahymena pyriformis. Chem. Res. Toxicol. 1998, 11, 8, 902–908.
Abstract: Toxicity data for the 50% growth inhibitory concentration against Tetrahymena pyriformis (log (IGC50(-1))) for 42 alkyl- and halogen-substituted nitro- and dinitrobenzenes were obtained experimentally. Log (IGC50(-1)) along with the hydrophobicity, the logarithm of the 1-octanol/water partition coefficient (log Kow), and the molecular orbital properties, the lowest unoccupied molecular orbital energy (Elumo) and maximum acceptor superdelocalizability (Amax), were used to develop quantitative structure-activity relationships (QSARs). All the nitroaromatic compounds tested had toxicity in excess of baseline, nonpolar narcosis. The nitrobenzenes were thought to elicit their toxic response through multiple (and mixed) mechanisms. No high-quality relationship was observed between toxicity and hydrophobicity, or Elumo, individually. However, a strong relationship {log (IGC50(-1)) = 16.4(Amax) - 4.64; n = 42, r2 = 0.847, s = 0.279, F = 229} was obtained. In an effort to improve predictability, two-parameter QSAR, or response surface, analyses were performed. These analyses resulted in the following QSARs: {log (IGC50(-1)) = 0.206(log Kow) - 16.0(Amax) - 5.04; n = 42, r2 = 0.897, s = 0.229, F = 180} and {log (IGC50(-1)) = 0.467(log Kow) - 1.60(Elumo) - 2.55; n = 42, r2 = 0.881, s = 0.246, F = 154}.
URI: http://hdl.handle.net/10967/18
http://dx.doi.org/10.15152/QDB.18
Date: 2012-05-23


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