FRAGRANCE ALLERGENS - CLASSIFICATION AND RANKING BY QSAR

Quantitative structure-activity relationship (QSAR) models which predi ct both skin penetration and cell mediated immunity for small molecula r weight non-electrolytes developed earlier were validated on 74 known allergens and non-allergens chosen among fragrance chemicals in commo n use to test discriminating and grading power. While the test set use d for classification was based on experience in humans exclusively, th e rank model was tested for sensitization potency including guinea pig data also. In the classification test, 12 of 74 compounds fell in the indeterminate range and were non-classifiable by the present QSAR mod el. On the remaining 62 compounds the model performs with 90% sensitiv ity and 100% specificity at 92% concordance. The rank model correctly grades 65 of 74 compounds (88% concordance), with 60% specificity base d on exact prediction of non-allergens (NON), and 95% sensitivity on a llergens (ACD) allowing for a variance of +/- one level among weak, mo derate and severe ratings. In combination, the two models perform with 93% overall concordance on the test set of 74 compounds. (C) 1997 Pub lished by Elsevier Science Ltd.