Regression model (regression)
Open in:QDB ExplorerQDB Predictor
Name | Type | n |
R2 |
σ |
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Training | training | 215 | 0.927 | 0.274 |
Regression model (regression)
Open in:QDB ExplorerQDB Predictor
Name | Type | n |
R2 |
σ |
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Training | training | 92 | 0.930 | 0.268 |
Regression model (regression)
Open in:QDB ExplorerQDB Predictor
Name | Type | n |
R2 |
σ |
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Training | training | 57 | 0.866 | 0.299 |
Regression model (regression)
Open in:QDB ExplorerQDB Predictor
Name | Type | n |
R2 |
σ |
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Training | training | 22 | 0.963 | 0.199 |
Regression model (regression)
Open in:QDB ExplorerQDB Predictor
Name | Type | n |
R2 |
σ |
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Training | training | 16 | 0.982 | 0.164 |
Regression model (regression)
Open in:QDB ExplorerQDB Predictor
Name | Type | n |
R2 |
σ |
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Training | training | 12 | 0.918 | 0.212 |
When using this QDB archive, please cite (see details) it together with the original article:
Ruusmann, V. Data for: Structure-Toxicity Relationships for Aliphatic Chemicals Evaluated with Tetrahymena pyriformis. QsarDB repository, QDB.11. 2012. http://dx.doi.org/10.15152/QDB.11
Schultz, T. W.; Cronin, M. T. D.; Netzeva, T. I.; Aptula, A. O. Structure-Toxicity Relationships for Aliphatic Chemicals Evaluated with Tetrahymena pyriformis. Chem. Res. Toxicol. 2002, 15, 1602–1609. http://dx.doi.org/10.1021/tx025589p
Title: | Schultz, T.W.; Cronin, M.T.D.; Netzeva, T.I.; Aptula, A.O. Structure-Toxicity Relationships for Aliphatic Chemicals Evaluated with Tetrahymena pyriformis. Chem. Res. Toxicol. 2002, 15, 12, 1602–1609. |
Abstract: | Quantitative structure-activity relationships were developed for the toxicity data of 500 aliphatic chemicals tested in the two-day Tetrahymena pyriformis population growth impairment assay. These chemicals represented a number of structural classes spanning a variety of mechanisms of toxic action including narcoses and electrophilic mechanisms. A series of quantitative structure-toxicity models correlating toxic potency [log(IGC(50)(-1))] with a limited number of mechanistically interpretable descriptors were developed for toxicological domains within the data set. The descriptors included the 1-octanol/water partition coefficient (log K(ow)) (for hydrophobicity) and the energy of the lowest unoccupied molecular orbital (E(lumo)) to quantify electrophilic reactivity. Neutral (nonpolar) narcosis was well modeled by the equation [log(IGC(50)(-1)) = 0.723(0.140) (log K(ow)) - 1.79(0.031); n = 215, r(2) (adj.) = 0.926, s = 0.274, r(2) (pred.) = 0.925]. Chemical classes fitting this domain included saturated alcohols, ketones, nitriles, esters, and sulfur-containing compounds. When the neutral narcotic chemicals were combined with diester narcotics, carboxylic sodium salts, Schiff-based forming aldehydes, electrophilic compounds capable of acting by a S(N)2 mechanism, and proelectrophiles, the model [log(IGC(50)(-1)) = 0.45(0.014) (log K(ow)) - 0.342 (0.035) (E(lumo)) - 1.11(0.05); n = 353, r(2) (adj.) = 0.859, s = 0.353, r(2) (pred.) = 0.857] provided a good fit to the data. The model [log(IGC(50)(-1)) = 0.273(0.018) (log K(ow)) - 0.116(0.056) (E(lumo)) - 0.558(0.054); n = 35, r(2) (adj.) = 0.873, s = 0.141, r(2) (pred.) = 0.838] provided an excellent fit of the data for compounds containing a carboxyl [RC(=O)O] group. The toxicity of aliphatic amines [RCN] was modeled by the equation [log(IGC(50)(-1)) = 0.676(0.048) (log K(ow)) - 1.23(0.08) n = 30, r(2) (adj.) = 0.873, s = 0. 336, r(2) (pred.) = 0.848]. The potency of saturated aliphatic isothiocyanates was a constant (0.0202 mM). Aliphatic chemicals that did not model well by equations involving log K(ow) and E(lumo) included amino alcohols and alpha-haloactivated compounds. |
URI: | http://hdl.handle.net/10967/11
http://dx.doi.org/10.15152/QDB.11 |
Date: | 2012-05-23 |
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tx025589p-SI.qdb.zip | n/a | application/zip | 24.82Kb | View/ |