COMPUTER-BASED PREDICTION OF TOXICITY USING THE ELECTRON-CONFORMATIONAL METHOD. APPLICATION TO FRAGRANCE ALLERGENS AND OTHER ENVIRONMENTAL POLLUTANTS
The electron-conformational (EC) method is employed for the toxicophore (Tph) identification and quantitative prediction of toxicity using the training set of 24 compounds that are considered as fragrance allergens.The values of a=LD50 in oral exposure of rats were chosen as a measure of toxicity.EC parameters are evaluated on the base of conformat