REPOSITORY QDB RESOURCES NEWS CONTACTS

Cronin, M.T.D.; Aptula, A.O.; Duffy, J.C.; Netzeva, T.I.; Rowe, P.H.; Valkova, I.V.; Schultz, T.W. Comparative assessment of methods to develop QSARs for the prediction of the toxicity of phenols to Tetrahymena pyriformis. Chemosphere 2002, 49, 10, 1201–1221.

QsarDB Repository

Cronin, M.T.D.; Aptula, A.O.; Duffy, J.C.; Netzeva, T.I.; Rowe, P.H.; Valkova, I.V.; Schultz, T.W. Comparative assessment of methods to develop QSARs for the prediction of the toxicity of phenols to Tetrahymena pyriformis. Chemosphere 2002, 49, 10, 1201–1221.

QDB archive DOI: 10.15152/QDB.30   DOWNLOAD

QsarDB content

Property MOA: Mode of action

Compounds: 250 | Models: 0 | Predictions: 0

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

Compounds: 250 | Models: 4 | Predictions: 6

4: All compounds

Regression model (regression)

Open in:QDB Explorer QDB Predictor

Name Type n

R2

σ

Training training 200 0.545 0.558
5: Selected compounds

Regression model (regression)

Open in:QDB Explorer QDB Predictor

Name Type n

R2

σ

Training training 160 0.800 0.348
Validation external validation 50 0.463 0.692
8: All compounds

Regression model (regression)

Open in:QDB Explorer QDB Predictor

Name Type n

R2

σ

Training training 200 0.664 0.479
9: Selected compounds

Regression model (regression)

Open in:QDB Explorer QDB Predictor

Name Type n

R2

σ

Training training 185 0.835 0.331
Validation external validation 50 0.585 0.603

Citing

When citing this QDB archive, please also include the original article:

  • Cronin, M. T. D.; Aptula, A. O.; Duffy, J. C.; Netzeva, T. I.; Rowe, P. H.; Valkova, I. V.; Schultz, T. W. Comparative assessment of methods to develop QSARs for the prediction of the toxicity of phenols to Tetrahymena pyriformis. Chemosphere 2002, 49, 1201–1221. http://dx.doi.org/10.1016/S0045-6535(02)00508-8

  • Ruusmann, V. QDB archive #30. QsarDB repository, 2012. http://dx.doi.org/10.15152/QDB.30

Metadata

Show full item record

Title: Cronin, M.T.D.; Aptula, A.O.; Duffy, J.C.; Netzeva, T.I.; Rowe, P.H.; Valkova, I.V.; Schultz, T.W. Comparative assessment of methods to develop QSARs for the prediction of the toxicity of phenols to Tetrahymena pyriformis. Chemosphere 2002, 49, 10, 1201–1221.
Abstract: Quantitative structure-activity relationships (QSARs) for the toxicity of 200 phenols to the ciliated protozoan Tetrahymena pyriformis, and the validation of the QSARs using a test set of a further 50 compounds, are reported. The phenols are structurally heterogeneous and represent a variety of mechanisms of toxic action including polar narcosis, weak acid respiratory uncoupling, electrophilicity, and those compounds capable of being metabolised or oxidised to quinones. For each compound, a total of 108 physico-chemical descriptors have been calculated. A variety of methods were utilised to develop QSARs and are compared. The response-surface, or two parameter, approach was found to be successful, but only following the removal of compounds known to form quinones. Stepwise regression produced a seven parameter QSAR with good statistical fit, but was less interpretable and transparent than the response-surface. Partial least squares produced a good model for phenolic toxicity following supervised selection of parameters, this, however, was the least transparent of all approaches attempted. In all approaches, a large number of outliers were observed, typically these were compounds capable of being metabolised to quinones. The strengths and weaknesses of each of the approaches to predict the toxicity of the validation (test) set of phenols to T. pyriformis are discussed.
URI: http://hdl.handle.net/10967/30
http://dx.doi.org/10.15152/QDB.30
Date: 2012-05-23


Files in this item

Name Description Format Size View
S0045653502005088.qdb.zip n/a application/x-zip 24.91Kb View/Open

This item appears in the following Collection(s)

Show full item record