Laboratory of Separation and Reaction Engineering, Dpt. de Engenharia Química, Faculdade de Engenharia da Universidade do Porto, Rua Dr. Roberto Frias, s/n, 4200-465 Porto, Portugal.
J Chromatogr A. 2013 Dec 27;1322:97-104. doi: 10.1016/j.chroma.2013.10.085. Epub 2013 Nov 2.
Partition coefficients of fourteen organic compounds were determined in 10 or 20 different polymer/polymer aqueous two-phase systems (ATPS) all at physiological pH (0.15M NaCl in 0.01M phosphate buffer, pH 7.4). Solute-specific coefficients characterizing different types of solute-water interactions for the compounds examined were determined by the multiple linear regression analysis. It is shown that (i) the partition behavior for the polar organic compounds is affected not only by dipole-dipole and hydrogen-bond interactions with aqueous environment but, notably, in most cases also by dipole-ion interactions; (ii) it is possible to predict partition behavior for compounds with pre-determined solute-specific coefficients in ATPS with characterized solvent features; and (iii) linear combinations of the solute-specific coefficients for the organic compounds might be useful in the development of quantitative structure-activity relationship (QSAR) analysis to describe their odor detection threshold.
十四种有机化合物的分配系数在十种或二十种不同的聚合物/聚合物双水相体系（ATPS）中进行了测定，所有体系均在生理 pH 值（0.15M NaCl 在 0.01M 磷酸盐缓冲液中，pH 值 7.4）下进行。通过多元线性回归分析确定了用于所研究化合物的不同类型的溶质-水相互作用的特定溶质系数。结果表明：（i）极性有机化合物的分配行为不仅受到与水相的偶极-偶极和氢键相互作用的影响，而且在大多数情况下还受到偶极-离子相互作用的影响；（ii）有可能预测在具有特征溶剂特性的 ATPS 中具有预定溶质特定系数的化合物的分配行为；（iii）有机化合物的溶质特定系数的线性组合可能有助于开发定量结构-活性关系（QSAR）分析来描述它们的气味检测阈值。
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