QSPR Correlation and Predictions of GC Retention Indexes for Methyl-Branched Hydrocarbons Produced by Insects
- 1 December 1999
- journal article
- research article
- Published by American Chemical Society (ACS) in Analytical Chemistry
- Vol. 72 (1) , 101-109
- https://doi.org/10.1021/ac990800w
Abstract
A successful interpretation of the complex manner by which the GC retention indexes of methylalkanes produced by insects are related to chemical structure was achieved using the quantitative structure−property relationship (QSPR) method. A general QSPR model including mainly topological descriptors was obtained for 178 data points. The error of the model is similar to the experimental error. The model was supported by (i) leave-one-out cross validation and (ii) division into three sets and prediction of each set from the other two. As a further test of the utility of the model, retention indexes were successfully predicted for an external set of 30 methyl-branched hydrocarbons not involved in the deduction of the correction equation from the main data set. General trends of the structural variation of compounds in any given range of retention index are discussed. The average error was 4.6 overall and 4.3 for the 165 compounds remaining after leaving out small monomethyl alkanes.Keywords
This publication has 19 references indexed in Scilit:
- Prediction of Gas-Chromatographic Retention Indices Using Topological DescriptorsJournal of Chemical Information and Computer Sciences, 1998
- Prediction of gas chromatographic retention indices of alkylbenzenesAnalytica Chimica Acta, 1997
- QSPR as a means of predicting and understanding chemical and physical properties in terms of structurePure and Applied Chemistry, 1997
- Selection of molecular descriptors used in quantitative structure-gas chromatographie retention relationships: II. Isoalkanes and alkenesAnalytica Chimica Acta, 1996
- Correlation of Boiling Points with Molecular Structure. 1. A Training Set of 298 Diverse Organics and a Test Set of 9 Simple InorganicsThe Journal of Physical Chemistry, 1996
- Prediction of Gas Chromatographic Retention Times and Response Factors Using a General Qualitative Structure-Property Relationships TreatmentAnalytical Chemistry, 1994
- Prediction of gas chromatographic retention data for hydrocarbons from naphthasAnalytical Chemistry, 1993
- Methodology for deriving quantitative structure-retention relationships in gas chromatographyAnalytica Chimica Acta, 1992
- Optimal characterization of structure for prediction of propertiesJournal of Mathematical Chemistry, 1990
- Comparative Study of Lipophilicity versus Topological Molecular Descriptors in Biological CorrelationsJournal of Pharmaceutical Sciences, 1984