Abstract:

Polychlorinated diphenyl ethers (PCDEs) are listed as the socalled persistent pollutantsAtomic characteristic values of all 209 possible molecular structure patterns of PCDEs were calculated，then a new connectivity index, orientating corresponding index was calculated with the technique of molecule graphicsThe orientating corresponding index was combined with five observed thermodynamic properties of PCDEs，ie molecular mean polarizability，standard enthalpy，free energy，heat capacity at constant volume and standard entropy，and fifteen quantitative structureproperty relationship (QSPR) models（r>0.99）were obtained with the unitary linear regression method，and the relative mean deviations were 1.02%, 0.48%, 0.48%, 0.22% and 0.90%，respectivelyIn order to test the stability and prediction ability of each model, the jackknifed cross validation was performed and good results（r>0.99）were obtainedThese models can better elucidate the change of the thermodynamic properties for the PCDEs，and the QSPR models have satisfactory stability and good predictability.

Key words:

多氯联苯醚, 定位对应指数, 热力学性质, 定量结构性质相关性

摘要： 多氯联苯醚（PCDEs）是环境持久性污染物，通过计算多氯联苯醚（PCDEs）所有209种可能分子结构原子的特征值，利用分子图形学技术获得了新的连接性指数-定位对应指数，采用一元线性回归方法建立了PCDEs的分子平均极化率（α）、标准焓（H0）、自由能（G0）、恒容热容（C0V）和标准熵（S0）的定量结构-性质相关模型，相关性良好（r >0.99），估算的相对平均误差分别为1.02%、0.48%、0.48%、0.22%和0.90%.利用jackknifed法检验模型的稳定性和预测能力，jackknifed检验的相关系数均在0.99以上，这些模型能较好地解释PCDEs热力学性质的递变规律，而且稳定性好，预测能力强。

关键词:

多氯联苯醚, 定位对应指数, 热力学性质, 定量结构性质相关性