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Schultz, T.W.; Carlson, R.E.; Cronin, M.T.D.; Hermens, J.L.M.; Johnson, R.; O’Brien, P.J.; Roberts, D.W.; Siraki, A.; Wallace, K.B.; Veith, G.D. A conceptual framework for predicting the toxicity of reactive chemicals: modeling soft electrophilicity. SAR QSAR Environ. Res. 2006, 17, 413–428.

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Schultz, T.W.; Carlson, R.E.; Cronin, M.T.D.; Hermens, J.L.M.; Johnson, R.; O’Brien, P.J.; Roberts, D.W.; Siraki, A.; Wallace, K.B.; Veith, G.D. A conceptual framework for predicting the toxicity of reactive chemicals: modeling soft electrophilicity. SAR QSAR Environ. Res. 2006, 17, 413–428.

QDB archive DOI: 10.15152/QDB.143   DOWNLOAD

QsarDB content

Property logRD50: Respiratory sensitisation as logarithm of toxicity

Compounds: 10 | Models: 1 | Predictions: 1

Tbl.4: Michael acceptors as respiratory irritants

Regression model (regression)

Open in:QDB Explorer QDB Predictor

Name Type n

R2

σ

Training set training 10 0.828 0.310

Property pIGC50: 40-h Tetrahymena toxicity as log(1/IGC50)

Compounds: 12 | Models: 1 | Predictions: 1

Tbl.2: Michael acceptors' acute aquatic toxicity

Regression model (regression)

Open in:QDB Explorer QDB Predictor

Name Type n

R2

σ

Training set training 12 0.957 0.228

Citing

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

  • Schultz, T. W.; Carlson, R. E.; Cronin, M. T. D.; Hermens, J. L. M.; Johnson, R.; O’Brien, P. J.; Roberts, D. W.; Siraki, A.; Wallace, K. B.; Veith, G. D. A conceptual framework for predicting the toxicity of reactive chemicals: modeling soft electrophilicity. SAR QSAR Environ. Res. 2006, 17, 413–428. http://dx.doi.org/10.1080/10629360600884371

  • Garcia-Sosa, A. T. QDB archive #143. QsarDB repository, 2015. http://dx.doi.org/10.15152/QDB.143

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Title: Schultz, T.W.; Carlson, R.E.; Cronin, M.T.D.; Hermens, J.L.M.; Johnson, R.; O’Brien, P.J.; Roberts, D.W.; Siraki, A.; Wallace, K.B.; Veith, G.D. A conceptual framework for predicting the toxicity of reactive chemicals: modeling soft electrophilicity. SAR QSAR Environ. Res. 2006, 17, 413–428.
Abstract: Although the literature is replete with QSAR models developed for many toxic effects caused by reversible chemical interactions, the development of QSARs for the toxic effects of reactive chemicals lacks a consistent approach. While limitations exit, an appropriate starting-point for modeling reactive toxicity is the applicability of the general rules of organic chemical reactions and the association of these reactions to cellular targets of importance in toxicology. The identification of plausible ‘‘molecular initiating events’’ based on covalent reactions with nucleophiles in proteins and DNA provides the unifying concept for a framework for reactive toxicity. This paper outlines the proposed framework for reactive toxicity. Empirical measures of the chemical reactivity of xenobiotics with a model nucleophile (thiol) are used to simulate the relative rates at which a reactive chemical is likely to bind irreversibly to cellular targets. These measures of intrinsic reactivity serve as correlates to a variety of toxic effects; what’s more they appear to be more appropriate endpoints for QSAR modeling than the toxicity endpoints themselves.
URI: http://hdl.handle.net/10967/143
http://dx.doi.org/10.15152/QDB.143
Date: 2015-03-29


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