Relationship between specific molecular connectivity indices and teratogenicity, carcinogenicity, and mutagenicity of chlorinated benzenes and a biphenyl

Abstract

The molecular connectivity value which is a measure of extent of molecular branching, increases with increasing molecular size. Therefore, to evaluate the structural information of molecular connectivity more pertinently, the authors introduced a concept of specific molecular connectivity which was the ratio of the molecular connectivity index to an information concerning the molecular size. Two specific molecular connectivity indices have been used in our studies: The zero-order specific molecular connectivity which is obtained by dividing the zero-order molecular connectivity index with the number of non-hydrogen atoms in a molecule, and the second-order specific molecular connectivity which is obtained by dividing the second-order molecular connectivity index with the number of molecular fragments consisting of three adjacent and consecutive non-hydrogen atoms. In this report the authors calculate the zero-order and second-order specific molecular connectivity values of various chlorinated benzenes and a polychlorinated biphenyl, and examine the relationships between these values and their mutagenic, carcinogenic and teratogenic potentials and toxic effects as reported in the literature.