QSAR for biotoxication of aromatic compounds

摘要

MANY congeneric chemicals of aromatic hydrocarbons are toxic organic materials. This note uses some available molecular descriptors such as the energy of molecular orbital and the molecular connectivity index to analyse the biotoxicities and the structure-effect relationships of aromatic compounds on aquatic organism and terrestrial mammal in the view of molecular structure and energy with the method of quantitative structure-activity relationship (QSAR), and further discusses the rule of biotic species substitution in toxicology, in order to provide some available results for the study of biotic substitutability in toxicology by applying the method of QSAR.