Quantitative structure-liquid chromatographic retention time relationships on natural phenols found in olive oil

A study of the relationship between the liquid chromatographic retention times for a group of 16 natural phenols on olive oil and an initial set of 62 molecular descriptors has been made. The descriptors used may be arranged into three well-defined kinds: conventional, topological, and quantum-chemical parameters. By using multivariate regression, three empirical functions were obtained, which were selected on the basis of their respective statistical parameters. The first model relates the retention index with the quantum-chemical descriptors; the second, with both topological and conventional descriptors; and finally, the third model has been established by considering the relation of the experimental magnitude with the two above-mentioned sets of parameters together. The correlation coefficients of the empirical functions were 0.9825, 0.9911, and 0.9974, with mean relative errors of 6.8, 4.6, and 2.6%, respectively.