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通过计算多氯联苯醚(PCDEs)所有209种可能分子结构的原子特征值,利用分子图形技术获得了定位对应指数;以106种PCDEs的理化性质实验值为建模样本,由多元回归方法建立了PCDEs的饱和蒸气压(PL0)、水溶解度(Sw)和正辛醇/水分配系数(Kow)的定量结构-性质相关模型,相关性良好(r>0.98),估算的平均误差分别为0.12、0.28和0.09。利用此方程对另外103个未见实验数据报道的多氯联苯醚分子的理化性质进行预测,结果和相同氯原子数的实验平均值较为接近,预测能力优于文献。
By calculating the atomic eigenvalues of all the 209 possible molecular structures of polychlorinated biphenyl ethers (PCDEs), the mapping index was obtained by using molecular graphic techniques. The physical and chemical properties of 106 PCDEs were used as modeling samples and established by multiple regression The quantitative structure-property correlation models of saturated vapor pressure (PL0), water solubility (Sw) and octanol / water partition coefficient (Kow) of PCDEs showed a good correlation (r> 0.98) with estimated mean errors of 0.12, 0.28 and 0.09. This equation was used to predict the physical and chemical properties of another 103 polychlorinated biphenyl ether molecules without experimental data. The results were in good agreement with the experimental average of the same number of chlorine atoms, and the prediction ability was better than the literature.