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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

QsarDB content

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

Compounds: 56 | Models: 2 | Predictions: 2

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)

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Name Type n

R2

σ

Training training 50 0.860 0.288

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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.
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.
URI: http://hdl.handle.net/10967/8
http://dx.doi.org/10.15152/QDB.8
Date: 2012-05-23


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