Lü Wenjuan, Chen Yonglei, Liu Mancang, Chen Xingguo, Hu Zhide
Department of Chemistry, Lanzhou University, Lanzhou 730000, Gansu Province, China.
Chemosphere. 2007 Sep;69(3):469-78. doi: 10.1016/j.chemosphere.2007.04.044. Epub 2007 Jun 12.
The logarithmic n-octanol/water partition coefficient (logK(ow)) is a very important property which concerns water-solubility, bioconcentration factor, toxicity and soil absorption coefficient of organic compounds. Quantitative structure-property relationship (QSPR) model for logK(ow) of 133 polychlorinated biphenyls (PCBs) is analyzed using heuristic method (HM) implemented in CODESSA. In order to indicate the influence of different molecular descriptors on logK(ow) values and well understand the important structural factors affecting the experimental values, three multivariable linear models derived from three groups of different molecular descriptors were built. Moreover, each molecular descriptor in these models was discussed to well understand the relationship between molecular structures and their logK(ow) values. The proposed models gave the following results: the square of correlation coefficient, R(2), for the models with one, two and three molecular descriptors was 0.8854, 0.9239 and 0.9285, respectively.
对数正辛醇/水分配系数（logK(ow)）是一个非常重要的性质，它与有机化合物的水溶性、生物富集因子、毒性和土壤吸附系数有关。使用CODESSA中实现的启发式方法（HM）分析了133种多氯联苯（PCBs）的logK(ow)的定量结构-性质关系（QSPR）模型。为了表明不同分子描述符对logK(ow)值的影响，并深入了解影响实验值的重要结构因素，构建了由三组不同分子描述符导出的三个多变量线性模型。此外，还对这些模型中的每个分子描述符进行了讨论，以深入了解分子结构与其logK(ow)值之间的关系。所提出的模型给出了以下结果：具有一个、两个和三个分子描述符的模型的相关系数平方R(2)分别为0.8854、0.9239和0.9285。
