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

: Jäckel, H.; Klein, W.


Quantitative Structure Activity Relationships 10 (1991), S.198-204 : Abb.,Tab.
ISSN: 0931-8771
Fraunhofer IUCT ( IME) ()
amines; prediction; QSAR; rat

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.