Relationship between gas chromatographic retention of polychlorinated dibenzofurans and calculated molecular surface area

Abstract

In the analysis of the composition of organic residues in environmental samples, complex mixtures are generally observed. Complex residues, such as toxaphene, can contain as many as 500-600 components. The major analytical technique used for characterizing such mixtures is GC/MS. Isomer identification is one of the most important objectives of the gas chromatographic analysis of such mixtures. Identification of constituents in such complex mixtures is based, in part, on the relative retention time or retention index of the component. A number of attempts have been made to develop predictive relationships between retention data and the structure of an analyte. In this report the relationship between the relative retention time of polychlorinated dibenzofurans and molecular structure is explored using molecular modeling techniques.