QSRR Models for Kovats' Retention Indices of a Variety of Volatile Organic Compounds on Polar and Apolar GC Stationary Phases Using Molecular Connectivity Indexes.

ABSTRACT: Quantitative structure-retention relationship (QSRR) approaches, based on molecular connectivity indices are useful to predict the gas chromatography of Kováts relative retention indices (GC-RRIs) of 132 volatile organic compounds (VOCs) on different 12 (4 apolar and 8 polar) stationary phases (C(67), C(103), C(78), C(∞), POH, TTF, MTF, PCL, PBR, TMO, PSH and PCN) at 130 °C. Full geometry optimization based on Austin model 1 semi-empirical molecular orbital method was carried out. The sets of 30 molecular descriptors were derived directly from the topological structures of the compounds from DRAGON program. By means of the final variable selection method, which is elimination selection stepwise regression algorithms, three optimal descriptors were selected to develop a QSRR model to predic

SUBMITTER: Ghavami R 

PROVIDER: S-EPMC2965364 | biostudies-literature | 2010 Nov

REPOSITORIES: biostudies-literature