An analysis of the chromatographic behavior of the environmental contaminants polychlorinated naphthalenes using electrical and topological descriptors

A simple regression analysis was performed on GC‐ and HPLC‐relative retention times (HPLC‐RRTs) and log K _OA polychlorinated naphthalenes (PCNs), by using molecular geometrical, electrical, and topological descriptors. For PCN congeners, there was a close correlation between GC‐RRTs and the number of chlorine atoms. On the other hand, for PCN isomers, a significant linear correlation was found between GC‐RRTs and molecular descriptors, such as QH (summation of the charges of hydrogen atoms) and ³ X— ³ X ^V (the difference between Randic's and Kier and Hall's third‐order connectivity index) classified according to the number of the adjacent position of chlorine atoms bound to the naphthalene skeleton.

Key words:

• QSRR
• PCN
• GC‐RRTs
• topological index
• MOPAC93