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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.

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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.

QDB archive DOI: 10.15152/QDB.11   DOWNLOAD

QsarDB content

Property MOA: Mode of action

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

1: Non-polar narcosis

Regression model (regression)

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Name Type n

R2

σ

Training training 215 0.927 0.274
2: Alcohols

Regression model (regression)

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Name Type n

R2

σ

Training training 92 0.930 0.268
3: Esters

Regression model (regression)

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Name Type n

R2

σ

Training training 57 0.866 0.299
4: Ketones

Regression model (regression)

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Name Type n

R2

σ

Training training 22 0.963 0.199
5: Nitriles

Regression model (regression)

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Name Type n

R2

σ

Training training 16 0.982 0.164
6: Sulfur-containing compounds

Regression model (regression)

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Name Type n

R2

σ

Training training 12 0.918 0.212

Citing

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

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dc.date.accessioned 2012-05-23T15:32:14Z
dc.date.available 2012-05-23T15:32:14Z
dc.date.issued 2012-05-23
dc.identifier.uri http://hdl.handle.net/10967/11
dc.identifier.uri http://dx.doi.org/10.15152/QDB.11
dc.description.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.
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.; Netzeva, T.I.; Aptula, A.O. Structure-Toxicity Relationships for Aliphatic Chemicals Evaluated with Tetrahymena pyriformis. Chem. Res. Toxicol. 2002, 15, 12, 1602–1609.
qdb.property.endpoint 6. Other (Acute toxicity to ciliate protozoa)
qdb.property.species Tetrahymena pyriformis
qdb.descriptor.application ClogP 1.0
qdb.descriptor.application TSAR 3.3
bibtex.entry article
bibtex.entry.author Schultz, T. W.
bibtex.entry.author Cronin, M. T. D.
bibtex.entry.author Netzeva, T. I.
bibtex.entry.author Aptula, A. O.
bibtex.entry.doi 10.1021/tx025589p
bibtex.entry.journal Chem. Res. Toxicol.
bibtex.entry.number 12
bibtex.entry.pages 1602–1609
bibtex.entry.title Structure-Toxicity Relationships for Aliphatic Chemicals Evaluated with Tetrahymena pyriformis
bibtex.entry.volume 15
bibtex.entry.year 2002
qdb.model.type Regression model (regression)


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