多氯代二苯并呋喃正辛醇/水分配系数的构效关系

QSPR research on the log K_(ow) of PCDFs

为了研究多氯代二苯并呋喃(PCDFs)的构效关系,根据分子拓扑理论,采用基团修饰指数作为多氯代二苯并呋喃(PCDFs)的分子结构描述符,以现有的PCDFs分子的正辛醇/水分配系数(logKow)和最低空轨道能(ELUMO)实验数据出发,通过多元回归方法建立了定量结构-性质相关关系模型,相关性较好,估算正辛醇/水分配系数的平均相对误差为2.51%.利用方程对另外一些二噁口英分子的正辛醇/水分配系数进行了预测,预测值和实验值较为吻合,平均相对误差为1.23%,预测能力优于文献.

To research the QSRR for polychlorinated dibenzofurans （ PCDFs）, based on the molecular topological theory, group modification index was adopted to describe the molecular structure of PCDFs. Restricted by existing experimental data of the n-octanol/water partition coefficient （ logKow and the lowest unoccupied mo- lecular orbital energy ELUMO, the quantitative structure-properties relationship was established by multiple regression, and the estimated mean relative deviation of log Kow was 2. 51%. The log Kow of other PCDFs molecules was predicted by the regression equation as well. It is showed that the predicted results of the model developed have good agreement with observed data, and the mean relative deviation is 1.23%.