多氯联苯的正辛醇—空气分配系数与分子结构信息的关系研究

Study on the Relationship between the Octanol-air Partition Coefficient and Molecular Structure of PCBs

以多氯联苯分子的范德华体积、偶极矩、平均分子极化率和分子椭圆度等分子结构信息为基础,通过线性多元回归建立了它们与正辛醇—空气分配系数K OA的定量结构—性质关系(QSPRs),预测了一些多氯联苯的K OA。同时研究了分子结构数据对K OA的影响,结果表明对K OA影响最大的是范德华体积和平均分子极化率。苯环上氯原子数越多,对-log K OA的影响越大,非邻位氯取代的多氯联苯分子的-log K OA较大,其次是单邻位取代的多氯联苯分子的-log K OA,双邻位取代的多氯联苯分子的-log K OA较小。

Based on molecular structure descriptors, such as, Wan Der Waals volume, average molecular polarizability, dipole moment and ovality of PCBs molecule, using partial least squares analysis, significant quantitative structure-property relationship （QSPR） for the octanol-air partition coefficients of polychlorinated biphenyls （PCBs） was obtained. Predictions of a number of octanol-air partition coefficient of PCBs have been made by QSPR. The study shows the average molecular polarizability and the size of the PCBs play a key role in governing -logKOA. It indicates the more the number of Cl on the benzene ring, the more -logKOA, and the position of Cl on the benzene ring are another key. -logKOA of nonortho-substituted PCB molecule is larger, followed by the monoortho-substituted PCBs, and diortho-substituted PCBs is smaller.