University of Novi Sad, Faculty of Natural Science and Mathematics, Trg D. Obradovića 3, Novi Sad, Serbia.
Anal Chim Acta. 2013 Mar 12;767:44-9. doi: 10.1016/j.aca.2013.01.002. Epub 2013 Jan 10.
One of the most important physicochemical parameters of a molecule that determines its bioactivity is its lipophilicity. Cluster analysis (CA), principal component analysis (PCA), and sum of ranking differences (SRD) were used to compare the lipophilic parameters of twenty phenylacetamide derivatives, obtained experimentally as chromatographic retention data in the presence of different solvents and calculated by different mathematical methods. All the applied methods of multivariate analysis gave approximately similar grouping of the studied lipophilic parameters. In the attempt to group the investigated compounds in respect of their lipophilicity, the obtained results appeared to be dependent on the applied chemometric method. The CA and PCA, grouped the compounds on the basis of the nature of the substituents R1 and R2, indicating that they determine to a great extent the lipophilicity of the investigated molecules. Unlike them, the SRD method could not be used to group the studied compounds on the basis of their lipophilic character.
分子的物理化学参数中，决定其生物活性的一个最重要的参数是其脂溶性。本文采用聚类分析（CA）、主成分分析（PCA）和排序差异总和（SRD）三种方法，对 20 种苯乙酰胺衍生物的脂溶性参数进行了比较，这些参数是通过不同的溶剂和不同的数学方法计算得到的实验色谱保留数据。所有应用的多元分析方法都给出了研究的脂溶性参数的大致相似的分组。在试图根据脂溶性对所研究的化合物进行分组时，所得到的结果似乎取决于所应用的化学计量学方法。CA 和 PCA 是根据取代基 R1 和 R2 的性质对化合物进行分组的，这表明它们在很大程度上决定了所研究分子的脂溶性。与它们不同的是，SRD 方法不能用于根据化合物的脂溶性特征对其进行分组。
