QUANTITATIVE STRUCTURE-ACTIVITY-RELATIONSHIPS FOR SKIN CORROSIVITY OFORGANIC-ACIDS, BASES AND PHENOLS

Quantitative structure activity relationships (QSARs) have been derive d relating skin corrosivity data of organic acids, bases and phenols t o their log(octanol/water partition coefficient), molecular volume, me lting point and pK(a). Datasets were analysed using principal componen ts analysis; plots of the first 2 principal components of the above pa rameters, which broadly model skin permeability and cytotoxicity, for each group of chemicals showed that the analysis was able to discrimin ate well between corrosive and non-corrosive chemicals. The derived QS ARs should be useful for the prediction of the skin corrosivity potent ial of new or untested chemicals.