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.

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