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United States Department of Agriculture

Agricultural Research Service

Title: Qspr Correlation and Predictions of Gc Retention Indexes for Methyl Branched Hydrocarbons Produced by Insects

Authors
item Katritzky, Alan - UNIVERSITY OF FLORIDA
item Maran, Uko - UNIVERSITY OF TARTU
item Carlson, David

Submitted to: Journal of the Mosquito Control Association
Publication Type: Peer Reviewed Journal
Publication Acceptance Date: October 13, 1999
Publication Date: N/A

Interpretive Summary: Insects produce various chemical compounds, including a number of series of long-chain hydrocarbons with similar structures. These compounds are difficult to identify because the structures are not found in mass spectral data bases. A useful tool for the identification of these complex compounds would be the ability to predict the length of time required for each compound to come out of a column of a gas chromatorgraph. In a cooperative effort with scientists at the University of Florida, scientists at the the Center for Medical, Agricultural and Veterinary Entomology in Gainesville, Florida, obtained data from many other research efforts and evaluated them using a computer program called CODESSA. The results were used to predict the time at which various hydrocarbons would come out of a gas chromatorgraph column. This study provides information that can be used to show which types of chemical structures can be expected if only the retention time of the compound is known. This information will be useful to analytical chemists who work with insect sex and aggregation pheromones.

Technical Abstract: A successful interpretation of the complex manner by which the GC retention indexes of methylalkanes produced by insects is 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. The retention index was predicted for methyl-branched hydrocarbons not involved in the data set and compared with general trends were discussed as explained in the article. General trends of the dependency on the structures of compounds on the range of retention index are discussed.

Last Modified: 10/22/2014
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