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. LD50‐values from the RTECS data base are correlated to 1‐octanol/water partition coefficient (logPow), fragment‐values and electronic properties. Toxicity data of aliphatic monoamines are sufficiently described by a bilinear logPow‐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.