Relationship between kováts retention indices and molecular connectivity indices of tetralones, coumarins and structurally related compounds

Abstract

A study was undertaken to test the ability of several molecular connectivity indices to predict the retention indices ( I) of tetralones, coumarins and structurally related compounds determined on OV-17 and Apiezon L as stationary phases. The regression analyses with I OV-17 showed that a two-variable linear regression equation with 2χ and 4χ v pc gives the best correlation coefficient, suggesting that retention depends basically on branching and the presence and number of adjacent atoms, and secondarily on unsaturations and the number and orientation of substituents. I ApL gives the best correlation with a two-variable linear regression equation with 1χ and 3χ v p indicating that on this stationary phase retention depends basically on the presence and number of adjacent atoms, and secondarily on unsaturation, branching of adjacent atoms and the presence of heteroaroms. Δ I (Δ I = I OV-17 - I ApL), according to the different polarities of both phases, considered to be a measure of the polar forces in retention, does not give a good correlation.