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, Q²_CV, Q²_Ext were higher than 0.76, 0.66 and 0.67, respectively, while values of RMSE_C, RMSE_CV and RMSE_Ext 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.

四十种两性，生物活性和/或药学上相关的物质（通过三个非极性HPLC色谱柱在各种流动相组成和pH条件下获得的保留参数之间的相关性：2.5、7.0、11.5）与它们的32种理化参数之间的相关性通过使用化学计量学分析方法来研究计算/光谱特性）。在3种情况下（考虑了7种情况），开发了满足预测能力标准的定量性质保留关系（QPRR）模型（R ²，Q ² _CV，Q ² _Ext的值分别高于0.76、0.66和0.67。 ，而RMSE _C，RMSE _CV和RMSE _Ext的值在每个开发的模型中均低于0.51、0.65和0.65）。这些模型创建了一个有用的平台，可用于预测未经测试的化学物质的保留参数，并在一定程度上根据其活性和色谱分离条件获得有关生物活性两性物质的药学上有价值的信息。