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)]

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  • 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.accessioned2012-05-23T15:09:13Z
dc.date.available2012-05-23T15:09:13Z
dc.date.issued2012-05-23
dc.identifier.urihttp://hdl.handle.net/10967/8
dc.identifier.urihttp://dx.doi.org/10.15152/QDB.8
dc.description.abstractA 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.publisherVillu Ruusmann
dc.rightsAttribution 4.0 International
dc.rights.urihttp://creativecommons.org/licenses/by/4.0/
dc.titleSchultz, 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.endpoint6. Other (Acute toxicity to ciliate protozoa)
qdb.property.speciesTetrahymena pyriformis
qdb.descriptor.applicationClogP
qdb.descriptor.applicationMOPAC 6
bibtex.entryarticle
bibtex.entry.authorSchultz, T. W.
bibtex.entry.authorCronin, M. T. D.
bibtex.entry.doi10.1021/ci9800965
bibtex.entry.journalJ. Chem. Inf. Comput. Sci.
bibtex.entry.number2
bibtex.entry.pages304–309
bibtex.entry.titleResponse-Surface Analyses for Toxicity to Tetrahymena pyriformis: Reactive Carbonyl-Containing Aliphatic Chemicals
bibtex.entry.volume39
bibtex.entry.year1999
qdb.model.typeRegression model (regression)


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