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Abstract

Quantitative structure-activity relationships (QSARs) have been derived which relate skin corrosivity data on organic chemicals (acids, bases, phenols and neutral chemicals) to their log P (log [octanol/water partition coefficient]) values, molecular volumes, melting points and pKa/ pKb values. Data sets were analysed using principal components analysis. For each group of chemicals, plots of the first two principal components of the above parameters, which broadly model skin permeability and cytotoxicity, showed that the analysis was able to discriminate well between corrosive and non-corrosive chemicals. The QSARs derived should be useful for predicting the skin corrosivity potentials of new or untested chemicals within these categories.

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Appendix A: Quantitative Structure-activity Relationships for Skin Corrosivity

Abstract

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