Chemometric approach to correlations between retention parameters of non-polar HPLC columns and physicochemical characteristics for ampholytic substances of biological and pharmaceutical relevance

The correlations between the retention parameters of forty ampholytic, biologically active and/or pharmaceutically relevant substances (obtained for three non-polar HPLC columns at various compositions of mobile phases and pH conditions: 2.5, 7.0, 11.5) and their thirty-two physicochemical (calculated/spectral) characteristics were investigated by applying chemometric methods of analysis. In three cases (among seven cases considered), Quantitative Property-Retention Relation (QPRR) models meeting the predictive capability criteria were developed (the values of R2, Q2CV, Q2Ext were higher than 0.76, 0.66 and 0.67, respectively, while values of RMSEC, RMSECV and RMSEExt were lower than 0.51, 0.65 and 0.65 in each developed model). These models create a useful platform for predicting retention parameters of untested chemicals and, to some extent, gaining pharmaceutically valuable information on the biologically active ampholytic substances based on their properties and the conditions of chromatographic separation. •Chemometrics in searching relations between the retention and physchem properties•Molecular characteristics for ampholytic compounds of high biological relevance•QPRR models for predicting chromatographic parameters of ampholytic compounds