Natić Maja, Marković Rade, Milojković-Opsenica Dusanka, Tesić Zivoslav
Faculty of Chemistry, University of Belgrade, Belgrade, Serbia.
J Sep Sci. 2007 Sep;30(14):2241-8. doi: 10.1002/jssc.200700152.
Quantitative structure-retention relationship (QSRR) was developed for a series of the (Z)- and (E)-2-alkylidene-4-oxothiazolidine derivatives by the multiple linear regression (MLR) analysis. Full geometry optimization based on Austin Model 1 (AM1) semiempirical molecular orbital method was carried out and a set of physicochemical molecular descriptors was calculated from the optimized structures. In order to obtain useful experimental parameters, the lipophilic character of analytes was measured by RP-TLC, and lipophilicity parameters were correlated with physicochemical structural descriptors. Statistically significant and physically meaningful structure-retention relationships were obtained.
通过多元线性回归（MLR）分析，为一系列（Z）-和（E）-2-亚烷基-4-氧代噻唑烷衍生物建立了定量结构-保留关系（QSRR）。基于奥斯汀模型1（AM1）半经验分子轨道方法进行了全几何优化，并从优化结构中计算了一组物理化学分子描述符。为了获得有用的实验参数，通过反相薄层色谱法（RP-TLC）测定了分析物的亲脂性，并将亲脂性参数与物理化学结构描述符相关联。获得了具有统计学意义和物理意义的结构-保留关系。
