Three-dimensional topographic index applied to the prediction of acyclic C₅-C₈ alkenes Kováts retention indices on polydimethylsiloxane and squalane columns

A novel approach is described for the prediction of gas chromatographic Kováts retention indices of 150 acyclic C₅-C₈ alkenes on two stationary phases (polydimethylsiloxane, PDMS, and squalane, SQ). The heuristic method was used to build multiple linear regression models using descriptors calculated by MODLESLAB software and CODESSA program. The resulting quantitative structure-retention relationship (QSRR) models were well-correlated, with predictive R² values of 0.970 and 0.958 for retention indices on PDMS and SQ columns, respectively. ¹Ω_p, a three-dimensional (3D) topographic index, was found to play the most important role in the description of the chromatographic retention behavior of the alkenes in these two stationary phases. Moreover, this index could completely distinguish different isomers of alkene. Therefore, it can also be extended to distinguish different isomers of other compounds so that can well describe their quantitative structure-retention relationships.