PREDICTION OF TEMPERATURE-PROGRAMMED RETENTION INDEXES FOR POLYNUCLEAR AROMATIC-HYDROCARBONS IN GAS-CHROMATOGRAPHY

The objective of this study was to relate temperature-programmed GC re tention indexes of nonsubstituted PAHs with calculated molecular prope rties. Prediction of retention was made by use of a partial least squa res regression equation using five descriptors, i.e., first-order vale nce molecular connectivity ionization potential, length, height, and q uadrupole moment, Retention index predictability was studied with resp ect to individual molecular weight ranges. Pericondensed PAHs were mor e accurately predicted (RMS = 1.6 index units (iu) or coefficient of v ariation of 0.31%) than catacondensed PAHs (RMS IS = 5.8 iu or coeffic ient of variation of 1.1%) with the descriptor set employed.