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

Tbl.4: Michael acceptors as respiratory irritants

Regression model (regression)

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NameTypen

R2

σ

Training settraining100.8280.310

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

Tbl.2: Michael acceptors' acute aquatic toxicity

Regression model (regression)

Open in:QDB ExplorerQDB Predictor

NameTypen

R2

σ

Training settraining120.9570.228

Citing

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

  • Garcia-Sosa, A. T. Data for: A conceptual framework for predicting the toxicity of reactive chemicals: modeling soft electrophilicity. QsarDB repository, QDB.143. 2015. http://dx.doi.org/10.15152/QDB.143

  • 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

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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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