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Schultz, T.W.; Cronin, M.T.D. Response-Surface Analyses for Toxicity to Tetrahymena pyriformis: Reactive Carbonyl-Containing Aliphatic Chemicals. J. Chem. Inf. Comput. Sci. 1999, 39, 2, 304–309.

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Schultz, T.W.; Cronin, M.T.D. Response-Surface Analyses for Toxicity to Tetrahymena pyriformis: Reactive Carbonyl-Containing Aliphatic Chemicals. J. Chem. Inf. Comput. Sci. 1999, 39, 2, 304–309.

QDB archive DOI: 10.15152/QDB.8   DOWNLOAD

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

1: All compounds

Regression model (regression)

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Name Type n

R2

σ

Training training 56 0.508 0.581
2: Selected compounds

Regression model (regression)

Open in:QDB Explorer QDB Predictor

Name Type n

R2

σ

Training training 50 0.860 0.288

Citing

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

  • Ruusmann, V. Data for: Response-Surface Analyses for Toxicity to Tetrahymena pyriformis: Reactive Carbonyl-Containing Aliphatic Chemicals. QsarDB repository, QDB.8. 2012. http://dx.doi.org/10.15152/QDB.8

  • Schultz, T. W.; Cronin, M. T. D. Response-Surface Analyses for Toxicity to Tetrahymena pyriformis: Reactive Carbonyl-Containing Aliphatic Chemicals. J. Chem. Inf. Comput. Sci. 1999, 39, 304–309. http://dx.doi.org/10.1021/ci9800965

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dc.date.accessioned 2012-05-23T15:09:13Z
dc.date.available 2012-05-23T15:09:13Z
dc.date.issued 2012-05-23
dc.identifier.uri http://hdl.handle.net/10967/8
dc.identifier.uri http://dx.doi.org/10.15152/QDB.8
dc.description.abstract A response-plane has been developed with Tetrahymena pyriformis population growth impairment toxicity data [log 1/50% growth inhibitory concentration (IGC50)], the 1-octanol/water partition coefficient (log Kow), and the energy of the lowest unoccupied molecular orbital (Elumo). A statistically robust plane [log 1/IGC50 = 0.530 (log Kow) -0.890 (Elumo) -0.271, n = 50, s = 0.295, r2 = 0.855, F = 145] was found for reactive carbonyl-containing aliphatic chemicals. These compounds had a variety of electrophilic mechanisms of action and included aldehydes acting as Schiff-base formers, alpha,beta-unsaturated aldehydes and alpha,beta-unsaturated ketones acting as Michael-type acceptors, and selected alpha-diones acting as selective binders to arganine residues; gamma-diones acting as selective binders to tubulin; and beta-diones with unknown mechanisms of action. Outliers to this model broadly fell into two groups: small reactive molecules (e.g., acrolein) that were more toxic than predicted and molecules in which the reactive center was sterically hindered by an alkyl group (e.g., 2,4-dimethyl-2,6-heptadienal) that were less toxic than predicted.
dc.publisher Villu Ruusmann
dc.rights Attribution 4.0 International
dc.rights.uri http://creativecommons.org/licenses/by/4.0/
dc.title Schultz, T.W.; Cronin, M.T.D. Response-Surface Analyses for Toxicity to Tetrahymena pyriformis: Reactive Carbonyl-Containing Aliphatic Chemicals. J. Chem. Inf. Comput. Sci. 1999, 39, 2, 304–309.
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 Schultz, T. W.
bibtex.entry.author Cronin, M. T. D.
bibtex.entry.doi 10.1021/ci9800965
bibtex.entry.journal J. Chem. Inf. Comput. Sci.
bibtex.entry.number 2
bibtex.entry.pages 304–309
bibtex.entry.title Response-Surface Analyses for Toxicity to Tetrahymena pyriformis: Reactive Carbonyl-Containing Aliphatic Chemicals
bibtex.entry.volume 39
bibtex.entry.year 1999
qdb.model.type Regression model (regression)


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