Department of Biopharmaceutics and Pharmacodynamics, Medical University of Gdañsk, Gen. J. Hallera 107, PL-80416 Gdañsk, Poland.
Anal Chem. 1999 Aug 1;71(15):2976-85. doi: 10.1021/ac9901586.
Three model series of nonionized in water analytes are proposed for objective interlaboratory comparisons of effects on chromatographic separations of the stationary and the mobile phases by means of the analysis of quantitative structure-retention relationships (QSRR). Each series was designed specifically for a given general QSRR model by selecting the analytes whose properties were well reflected by the respective structural descriptors. Rules of a meaningful chemometric analysis were observed, and the structural information content was compromised with the length of analyte series. Three QSRR models were verified and are recommended for studies of molecular mechanism of chromatographic retention: the reduced linear solvation energy relationship-based model of Abraham, a model employing structural descriptors from molecular modeling, and a model correlating retention to the 1-octanol-water partition coefficient, log P. All the models were demonstrated to provide reliable QSRR equations for five sets of diverse retention data. These equations discriminate quantitatively individual chromatographic systems and are interpretable in straightforward chemical categories. In view of QSRR analysis, the retention processes clearly emerge as the net effects of fundamental intermolecular interactions involving the analyte and the components of chromatographic systems.
提出了三个非离子化水中分析物的模型系列，旨在通过分析定量结构-保留关系（QSRR），客观地比较固定相和流动相的色谱分离效果对各实验室的影响。每个系列都是通过选择各自结构描述符能够很好反映其性质的分析物，专门为给定的一般 QSRR 模型设计的。遵循了有意义的化学计量学分析规则，并通过分析物系列的长度来妥协结构信息含量。验证了三个 QSRR 模型，并建议用于研究色谱保留的分子机制：基于 Abraham 的简化线性溶剂化能量关系模型、使用分子建模结构描述符的模型以及将保留与 1-辛醇-水分配系数 log P 相关联的模型。所有模型都被证明能够为五组不同的保留数据提供可靠的 QSRR 方程。这些方程能够定量区分各个色谱系统，并可以用简单的化学类别进行解释。从 QSRR 分析的角度来看，保留过程显然是涉及分析物和色谱系统各组分的基本分子间相互作用的净效应。
