[Quantitative structure and activity relationship for epoxides].

Abstract

Mutagenic activity data of 86 epoxides were collected from a CD system of Registry of Toxic Effects of Chemical Substances (RTECS 1998 Version). By using principal component analysis, the 5 kinds from 11 kinds of molecular structure descriptors, such as the number of carbon atom, the number of benzene-cycle, the number of hydrogen atom, the number of substituted alkyl group and the number of oxygen atom which can have influence on their mutagenic activity very much were chosen. After learning of above samples. The Back-Propagation Method(BP) network structure was optimized, the learning sets of sample were classified, then unknown samples were predicted one by one; for 86 samples, the correctly classified rate can reach to 92% between the low class and the high class. Results shown that the special molecular structure, the epoxides of polycyclic aromatic hydrocarbons contained 3-4 cycles, can be responsible for their very high mutagenic activities.