Mathematical modeling of temperature programmed capillary gas chromatographic retention indexes for polychlorinated dibenzofurans

Quantitative relationship between chromatographic retentions and molecular structures of polychlorinated dibenzo-p-dioxins (PCDDs)

“…1,2,3,4-G 10 1,9- a particular inter-ring Cl-substitution pattern (discovered by Hale et al (1985) to be a particularly important determination of retention among PCDF isomers). The descriptor, G 10 , refers to the presence of chlorine atoms on each of the carbons bridged by an oxygen atom; namely, at either both the one and nine or both the four and six positions, and re¯ects consequences of the steric interaction which may distort the PCDD ring system from perfect planarity.…”

“…The work from Hale et al (1985) is the most detailed, and the best model of an exposition of how to optimize multiple linear regression based on single-phenyl-ring Cl-substitution patterns to predict retention indices (RIs). Robbat and Kalogeropoulos (1990) used molecular connectivity indices and Hale et al (1985) PCDF retention data to predict RIs for PCDFs.…”

“…Robbat and Kalogeropoulos (1990) used molecular connectivity indices and Hale et al (1985) PCDF retention data to predict RIs for PCDFs. Later they applied the same principles to identify PCB congeners in commercial Aroclor mixtures by predicting their relative RTs (RRTs) on 2 HRGC-ECD systems using columns of di erent polarity, thereby substituting a second column for MS detection as the second dimension to add comprehensiveness (cf.…”

Prediction of the retentions of polybrominated dibenzo-p-dioxins (PBDDs) by using the retentions of polychlorinated dibenzo-p-dioxins (PCDDs)

“…Until now most of PCDD/Fs have their standards, and other PCDD/Fs for which data are not available have been predicted (Hale et al, 1985;Robbat and Kalogeropoulos, 1990). On the other hand, for PBDD/ Fs there are only a few standards available, therefore the identi®cation for PBDD/Fs is a major problem in the gas chromatographic analysis.…”

A new method of predicting of gas chromatographic retention indices for polychlorinated dibenzofurans (PCDFs)

“…Therefore, the isomer-speci®c determination is necessary because of the major toxicological di erences of the compounds within the PCDF family (Crummett, 1983;Ligon and May, 1984;Tong and Karasek, 1986;Adams et al, 1986;Christopersen et al, 1987;Davies and Bartle, 1988). Hale et al (1985) have published retention indices for 115 PCDFs on DB-5 stationary phase. And Robbat and Kalogeropoulos (1990) have developed models using molecular connectivity to describe the relationship between the molecular structures of PCDFs and their retention indices basing on the data reported by Hale et al (1985).…”