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Enoch, S.J.; Cronin, M.T.D.; Schultz, T.W.; Madden, J.C. An evaluation of global QSAR models for the prediction of the toxicity of phenols to Tetrahymena pyriformis. Chemosphere 2008, 71, 7, 1225–1232.

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Enoch, S.J.; Cronin, M.T.D.; Schultz, T.W.; Madden, J.C. An evaluation of global QSAR models for the prediction of the toxicity of phenols to Tetrahymena pyriformis. Chemosphere 2008, 71, 7, 1225–1232.

QDB archive DOI: 10.15152/QDB.126   DOWNLOAD

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

TabS1: Polar narcotics

Regression model (regression)   QMRF

Open in:QDB Explorer QDB Predictor

Name Type n

R2

σ

Taining set training 138 0.765 0.396

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

  • Kahn, I. Data for: An evaluation of global QSAR models for the prediction of the toxicity of phenols to Tetrahymena pyriformis. QsarDB repository, QDB.126. 2014. http://dx.doi.org/10.15152/QDB.126

  • Enoch, S. J.; Cronin, M. T. D.; Schultz, T. W.; Madden, J. C. An evaluation of global QSAR models for the prediction of the toxicity of phenols to Tetrahymena pyriformis. Chemosphere 2008, 71, 1225–1232. http://dx.doi.org/10.1016/j.chemosphere.2007.12.011

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dc.date.accessioned 2014-11-29T23:37:21Z
dc.date.available 2014-11-29T23:37:21Z
dc.date.issued 2014-11-30 *
dc.identifier.uri http://hdl.handle.net/10967/126
dc.identifier.uri http://dx.doi.org/10.15152/QDB.126
dc.description.abstract This study presents an analysis of the ability of a two-parameter response surface, a multiple linear regression and a neural network model to produce global quantitative structure–activity relationships (QSARs) to predict the toxic potency of phenols to Tetrahymena pyriformis. The phenolic toxicity data set analysed is characterised by multiple mechanisms of toxic action. The study aimed to evaluate the confidence that can be applied to the modelling of the differing mechanisms of action. Assessment of confidence was decided in terms of whether the statistics for the global models reflect the ability of the QSARs to model the individual mechanisms of toxic action present in the data set. The results showed that the global statistics only reflected the ability of models to predict the two non-covalent mechanisms (polar narcosis and respiratory uncoupling), with the metabolically transformed and electrophilic mechanism (pre-electrophiles and soft electrophiles) being modelled poorly by all three model building methods. The results confirm the difficulty in modelling electrophilic mechanisms of toxic action. The results also highlight the fact that this poor predictivity is often ‘hidden’ in good statistical fit of some global models. In particular these results emphasise that for practical predictive purposes the mechanistic applicability domain is required to give confidence to estimated toxicity values.
dc.publisher Iiris Kahn
dc.rights Attribution 4.0 International
dc.rights.uri http://creativecommons.org/licenses/by/4.0/
dc.title Enoch, S.J.; Cronin, M.T.D.; Schultz, T.W.; Madden, J.C. An evaluation of global QSAR models for the prediction of the toxicity of phenols to Tetrahymena pyriformis. Chemosphere 2008, 71, 7, 1225–1232.
qdb.property.endpoint 6. Other (Acute toxicity to ciliate protozoa) en_US
qdb.property.species Tetrahymena pyriformis en_US
qdb.descriptor.application KOWWIN 1.67 en_US
bibtex.entry article en_US
bibtex.entry.author Enoch, S. J.
bibtex.entry.author Cronin, M. T. D.
bibtex.entry.author Schultz, T. W.
bibtex.entry.author Madden, J. C.
bibtex.entry.doi 10.1016/j.chemosphere.2007.12.011 en_US
bibtex.entry.journal Chemosphere en_US
bibtex.entry.month Apr
bibtex.entry.number 7 en_US
bibtex.entry.pages 1225–1232 en_US
bibtex.entry.title An evaluation of global QSAR models for the prediction of the toxicity of phenols to Tetrahymena pyriformis en_US
bibtex.entry.volume 71 en_US
bibtex.entry.year 2008
qdb.model.type Regression model (regression) en_US
qdb.model.qmrf TabS1=Q13-33-0073 en_US


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2008C1225.qdb.zip Polar narcosis QSAR for Tetrahymena pyriformis acute toxicity application/zip 92.18Kb View/Open
Q13-33-0073.pdf QMRF PDF 32.44Kb View/Open
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