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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)]

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

Citing

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

  • Ruusmann, V. Data for: Quantitative Structure-Activity Analyses of Nitrobenzene Toxicity to Tetrahymena pyriformis. QsarDB repository, QDB.18. 2012. http://dx.doi.org/10.15152/QDB.18

  • 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, 902–908. http://dx.doi.org/10.1021/tx970166m

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dc.date.accessioned 2012-05-23T15:36:09Z
dc.date.available 2012-05-23T15:36:09Z
dc.date.issued 2012-05-23
dc.identifier.uri http://hdl.handle.net/10967/18
dc.identifier.uri http://dx.doi.org/10.15152/QDB.18
dc.description.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}.
dc.publisher Villu Ruusmann
dc.rights Attribution 4.0 International
dc.rights.uri http://creativecommons.org/licenses/by/4.0/
dc.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.
qdb.property.endpoint 6. Other (Acute toxicity to ciliate protozoa)
qdb.property.species Tetrahymena pyriformis
qdb.descriptor.application ClogP
qdb.descriptor.application MOPAC 6
bibtex.entry article
bibtex.entry.author Cronin, M. T. D.
bibtex.entry.author Gregory, B. W.
bibtex.entry.author Schultz, T. W.
bibtex.entry.doi 10.1021/tx970166m
bibtex.entry.journal Chem. Res. Toxicol.
bibtex.entry.number 8
bibtex.entry.pages 902–908
bibtex.entry.title Quantitative Structure-Activity Analyses of Nitrobenzene Toxicity to Tetrahymena pyriformis
bibtex.entry.volume 11
bibtex.entry.year 1998
qdb.model.type Regression model (regression)


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