Prediction of Mammalian Toxicity by Quantitative Structure Activity Relationships: Aliphatic Amines and Anilines
Hannelore Jäckel, Werner W Klein · Quantitative Structure-Activity Relationships · 1991
Abstract 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.