Quantitative structure-retention relationships of polychlorinated naphthalenes in gas chromatography

A quantitative structure-retention relationship (QSRR) model has been developed for the gas chromatographic relative retention indices (RRis) of 62 polychlorinated naphthalene (PCN) congeners in a non-polar column, DB-5 (5% phenyl, methylpolysiloxane). Chemical descriptors were calculated from the molecular structures of PCNs and related to their gas chromatographic RRis by multiple linear regression analysis. The proposed model had a multiple square correlation coefficient R2 = 0.995, and standard error SE = 16.7. A QSRR reveals that the gas chromatographic retention of PCNs is associated with the number of chlorine substitutions, influenced by electronic descriptors such as heat of formation, maximum value for atomic valence, and the minimum value for electronic orbital population.