Evaluation of Predictive Retention Factors for Phenolic Compounds with QSPR Equations
Seung Ki Lee, Yulia Polyakova, Kyung Ho Row · Journal of Liquid Chromatography & Related Technologies · 2004
Evaluation of predictive retention factors of phenolic compounds from their physico‐chemical and structural properties can be made successfully in terms of quantitative structure–property relationships (QSPR) equations. The relationships of correlation between retention factors of sixteen phenolic compounds reported in the bibliography and various descriptors, including binding energy (E b), hydrophobicity (log P), hydrophilic–lipophilic balance (HLB), molecular refractivity (MR), polarizability (α), water solubility (log S), and wiener index (w) were established. The empirical equations were expressed in a linear and multiple‐linear form. The results of theoretical calculations are in agreement with the experimental data. The empirical equation can be applied for prediction of the various chromatographic properties, including identification of the substances with a similar structure.