[Correlation analysis of structures and gas chromatographic retention indices of aliphatic alcohols]

Abstract

A characteristic value of atom i is defined as A(i) = (delta(i)v + sigma n(ij)v)/(1 + sigma n(ij)). Based on the adjacency matrix, an average valence connectivity index is set up by A(i) as (m)L = sigma (A(i), x A(j) x A(k)...)(-0.5). The first topological index (1)L among (m)L is defined as (1)L = sigma (A(i) A(j))(-0.5). Then (1)L of aliphatic alcohols were calculated. (1)L has good structural selectivity. (1)L and orientating group parameter (beta) have high correlativity with the gas chromatographic retention indices of 25 aliphatic alcohols on six different stationary phases (SE-30, OV-3, OV-7, OV-11, OV-17 and OV-25). A general linear regression equation is proposed as follows: I = a + b (1)L + cbeta, where I stands for the gas chromatographic retention index, a, b and c are regression coefficients. All the correlation coefficients were larger than 0.98. These models can better elucidate the change rule of the gas chromatographic retention indices for aliphatic alcohols. Moreover, using this model, the gas chromatographic retention indices of ten aliphatic alcohols have been predicted, and the results are quite satisfactory. It has been demonstrated that the quantitative structure-retention relationship (QSRR) models have good stability and predictability.