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QSRR Models for Kováts' Retention Indices of a Variety of Volatile Organic Compounds on Polar and Apolar GC Stationary Phases Using Molecular Connectivity Indexes.
MedLine Citation:
PMID:  21088689     Owner:  NLM     Status:  Publisher    
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 predict the RRI of organic compounds on each stationary phase with a correlation coefficient between 0.9378 and 0.9673 and a leave-one-out cross-validation correlation coefficient between 0.9325 and 0.9653. The root mean squares errors over different 12 phases were within the range of 0.0333-0.0458. Furthermore, the accuracy of all developed models was confirmed using procedures of Y-randomization, external validation through an odd-even number and division of the entire dataset into training and test sets. A successful interpretation of the complex relationship between GC RRIs of VOCs and the chemical structures was achieved by QSRR. The three connectivity indexes in the models are also rationally interpreted, which indicated that all organic compounds' RRI was precisely represented by molecular connectivity indexes. ELECTRONIC SUPPLEMENTARY MATERIAL: The online version of this article (doi:10.1365/s10337-010-1741-4) contains supplementary material, which is available to authorized users.
Raouf Ghavami; Shadab Faham
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Publication Detail:
Type:  JOURNAL ARTICLE     Date:  2010-9-9
Journal Detail:
Title:  Chromatographia     Volume:  72     ISSN:  0009-5893     ISO Abbreviation:  -     Publication Date:  2010 Nov 
Date Detail:
Created Date:  2010-11-19     Completed Date:  -     Revised Date:  -    
Medline Journal Info:
Nlm Unique ID:  0316520     Medline TA:  Chromatographia     Country:  -    
Other Details:
Languages:  ENG     Pagination:  893-903     Citation Subset:  -    
Department of Chemistry, Faculty of Science, University of Kurdistan, P.O. Box 416, Sanandaj, Iran.
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