PREDICTION OF THE GAS-CHROMATOGRAPHIC RELATIVE RETENTION TIMES OF FLAVONOIDS FROM MOLECULAR-STRUCTURE

Quantitative structure-retention relationships have been formulated fo r the gas chromatographic behaviour of 49 flavonoids in an apolar colu mn, including flavones, flavonols, flavanones and a chalcone. Topologi cal, geometric and electronic descriptors were obtained for model gene ration. Relationships between descriptors and the inverse form of the relative retention times of flavonoids relative to hispidulin were est ablished using linear multiple regression. The best descriptors includ ed in the model were 1/((3) chi(c) - (3) chi(c)(v)), and the sum of th e values of the charges for the hydroxyl hydrogens. The predictive mod el had a correlation coefficient of 0.975 and a standard error of esti mation of 0.120.