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Netzeva, T.I.; Aptula, A.O.; Chaudary, S.H.; Duffy, J.C.; Schultz, T.W.; Schüürmann, G.; Cronin, M.T.D. Structure-Activity Relationships for the Toxicity of Substituted Poly-hydroxylated Benzenes to Tetrahymena pyriformis: Influence of Free Radical Formation. QSAR Comb. Sci. 2003, 22, 6, 575–582.

QsarDB Repository

Netzeva, T.I.; Aptula, A.O.; Chaudary, S.H.; Duffy, J.C.; Schultz, T.W.; Schüürmann, G.; Cronin, M.T.D. Structure-Activity Relationships for the Toxicity of Substituted Poly-hydroxylated Benzenes to Tetrahymena pyriformis: Influence of Free Radical Formation. QSAR Comb. Sci. 2003, 22, 6, 575–582.

QDB archive DOI: 10.15152/QDB.81   DOWNLOAD

QsarDB content

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

Compounds: 30 | Models: 4 | Predictions: 4

1: All benzenes

Regression model (regression)

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Name Type n

R2

σ

Training training 30 0.657 0.495
2: Selected benzenes

Regression model (regression)

Open in:QDB Explorer QDB Predictor

Name Type n

R2

σ

Training training 26 0.814 0.356
3: All benzenes

Regression model (regression)

Open in:QDB Explorer QDB Predictor

Name Type n

R2

σ

Training training 30 0.575 0.552
4: Selected benzenes

Regression model (regression)

Open in:QDB Explorer QDB Predictor

Name Type n

R2

σ

Training training 25 0.869 0.314

Citing

When using this data, please cite the original article and this QDB archive:

  • Netzeva, T. I.; Aptula, A. O.; Chaudary, S. H.; Duffy, J. C.; Schultz, T. W.; Schüürmann, G.; Cronin, M. T. D. Structure-Activity Relationships for the Toxicity of Substituted Poly-hydroxylated Benzenes to Tetrahymena pyriformis: Influence of Free Radical Formation. QSAR Comb. Sci. 2003, 22, 575–582. http://dx.doi.org/10.1002/qsar.200330816

  • Ruusmann, V. QDB archive #81. QsarDB repository, 2012. http://dx.doi.org/10.15152/QDB.81

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Title: Netzeva, T.I.; Aptula, A.O.; Chaudary, S.H.; Duffy, J.C.; Schultz, T.W.; Schüürmann, G.; Cronin, M.T.D. Structure-Activity Relationships for the Toxicity of Substituted Poly-hydroxylated Benzenes to Tetrahymena pyriformis: Influence of Free Radical Formation. QSAR Comb. Sci. 2003, 22, 6, 575–582.
Abstract: The aim of this study was to develop quantitative structure-activity relationships for the toxicity to Tetrahymena pyriformis of 30 substituted poly-hydroxylated benzenes. Physico-chemical descriptors for the expression of free radical formation, associated with the OH moiety on the aromatic ring, were calculated. These included one-electron equilibrium constants that did and did not account for the oxidation of an OH-group, homolytic bond dissociation energy (BDE), electronegativity (EN) and absolute hardness (AH), in addition to the distribution coefficient (log D) as a measure of hydrophobicity. The reactivity descriptors were calculated using the semi-empirical AM1 Hamiltonian in the MOPAC molecular orbital software. Statistically significant two-parameter QSARs for toxicity were obtained by combination of log D with either BDE or AH. The QSARs suggested that toxicity is associated with hydrophobicity and the probability of radical formation.
URI: http://hdl.handle.net/10967/81
http://dx.doi.org/10.15152/QDB.81
Date: 2012-05-23


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