NDLI: QSRR Models for Kováts’ Retention Indices of a Variety of Volatile Organic Compounds on Polar and Apolar GC Stationary Phases Using Molecular Connectivity Indexes

Content Provider	Springer Nature Link
Author	Ghavami, Raouf Faham, Shadab
Copyright Year	2010
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 (C67, C103, C78, 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.
Starting Page	893
Ending Page	903
Page Count	11
File Format	PDF
ISSN	00095893
Journal	Chromatographia
Volume Number	72
Issue Number	9-10
e-ISSN	16121112
Language	English
Publisher	Vieweg Verlag
Publisher Date	2010-09-09
Publisher Place	Wiesbaden
Access Restriction	One Nation One Subscription (ONOS)
Subject Keyword	Gas chromatography Quantitative structure–retention relationship Kováts retention indices Connectivity indices Elimination selection stepwise regression algorithms Measurement Science and Instrumentation Plant Sciences Biochemistry Pharmacy Organic Chemistry Analytical Chemistry
Content Type	Text
Resource Type	Article
Subject	Organic Chemistry Analytical Chemistry Biochemistry Clinical Biochemistry

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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

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