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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)]

1: All benzenes

Regression model (regression)

Open in:QDB Explorer QDB Predictor

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 QDB archive, please cite (see details) it together with the original article:

  • Ruusmann, V. Data for: Structure-Activity Relationships for the Toxicity of Substituted Poly-hydroxylated Benzenes to Tetrahymena pyriformis: Influence of Free Radical Formation. QsarDB repository, QDB.81. 2012. http://dx.doi.org/10.15152/QDB.81

  • 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

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dc.date.accessioned 2012-05-23T16:11:30Z
dc.date.available 2012-05-23T16:11:30Z
dc.date.issued 2012-05-23
dc.identifier.uri http://hdl.handle.net/10967/81
dc.identifier.uri http://dx.doi.org/10.15152/QDB.81
dc.description.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.
dc.publisher Villu Ruusmann
dc.rights Attribution 4.0 International
dc.rights.uri http://creativecommons.org/licenses/by/4.0/
dc.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.
qdb.property.endpoint 6. Other (Acute toxicity to ciliate protozoa)
qdb.property.species Tetrahymena pyriformis
qdb.descriptor.application ACD/Labs
qdb.descriptor.application TSAR 3.3
bibtex.entry article
bibtex.entry.author Netzeva, T. I.
bibtex.entry.author Aptula, A. O.
bibtex.entry.author Chaudary, S. H.
bibtex.entry.author Duffy, J. C.
bibtex.entry.author Schultz, T. W.
bibtex.entry.author Schüürmann, G.
bibtex.entry.author Cronin, M. T. D.
bibtex.entry.doi 10.1002/qsar.200330816
bibtex.entry.journal QSAR Comb. Sci.
bibtex.entry.number 6
bibtex.entry.pages 575–582
bibtex.entry.title Structure-Activity Relationships for the Toxicity of Substituted Poly-hydroxylated Benzenes to Tetrahymena pyriformis: Influence of Free Radical Formation
bibtex.entry.volume 22
bibtex.entry.year 2003
qdb.model.type Regression model (regression)


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