QUANTITATIVE STRUCTURE RETENTION RELATIONSHIP STUDIES OF POLYCHLORINATED DIBENZOFURANS ON GAS-CHROMATOGRAPHIC STATIONARY PHASES OF VARYING POLARITY

Regression equations modeling gas chromatographic retention behavior o f polychlorinated dibenzofurans were generated for non-polar, moderate ly polar, and polar stationary phases. Topological, electronic and geo metrical structure-based descriptors were calculated and related to th e molecules' retention behavior by using a variety of linear regressio n techniques. Descriptors focusing on the bridgehead carbons were also evaluated. Model validation techniques and outlier detection methods were integrated into the analyses. Two models with R > 0.999 and relat ive standard error of 0.5 and 1.2% were developed for the non-polar st ationary phase DB-5. Two other non-polar stationary phases, OV-101 and SE-54, yielded models with R > 0.99 and relative standard error 1.0%. A moderately polar column, OV-1701, yielded a two-descriptor model wi th R = 0.988 and relative standard error 1.8%. The polar stationary ph ase, SP-2330, yielded a model with R = 0.987 and relative standard err or = 3.8%.