Prediction of mammalian toxicity by quantitative structure-activity relationships - aliphatic amines and anilines

Quantitative Structure-Activity Relationships (QSARs) are derived to predict oral toxicity data of aliphatic amines and anilines for rats. LDsub50-values from the RTECS data base are correlated to 1-octanol/water partition coefficient (logPsubOW), fragment-values and electronic properties. Toxicity data of aliphatic monoamines are sufficiently described by a bilinear logPsubOW-dependent equation, consideration of polyamines requires a fragment-descriptor reflecting the polyfunctionality. Toxicity data of anilines are best predicted by a combination of electronic, steric and hydrophobic parameters. The validity of the developed models is compared with known QSARs.