Quantitative structure activity relationships for skin corrosivity of organic acids, bases and phenols.
Quantitative structure activity relationships (QSARs) have been derived relating skin corrosivity data of organic acids, bases and phenols to their log(octanol/water partition coefficient), molecular volume, melting point and pKa. Datasets were analysed using principal components analysis; plots of the first 2 principal components of the above parameters, which broadly model skin permeability and cytotoxicity, for each group of chemicals showed that the analysis was able to discriminate well between corrosive and non-corrosive chemicals. The derived QSARs should be useful for the prediction of the skin corrosivity potential of new or untested chemicals.
Barratt
M D
MD
Unilever Environmental Safety Laboratory, Sharnbrook, Bedford, UK.
D002264:Carboxylic Acids / Q000633:toxicity*; D006878:Hydroxides / Q000633:toxicity*; D008956:Models, Chemical; D010636:Phenols / Q000633:toxicity*; D012867:Skin / Q000187:drug effects*; D013329:Structure-Activity Relationship
D002264:Carboxylic Acids; D006878:Hydroxides; D010636:Phenols