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多氯联苯醚是一类重要的持久性有机污染物。为了了解其对环境造成的危害,需要研究其基础的理化性质,但由于其结构的复杂性,数据的获得受到限制。所以,定量结构-性质相关性(QSPR)研究成了1种替代方法。本文基于化学拓扑理论,计算210种多氯联苯醚(包括联苯醚)的Kier分子形状指数(~mK)(m=1,2,3),同时提出了取代基定位参数(O_(Cl)),并用多元回归研究这些化合物的标准焓(H~0)、自由能(G~0)、恒容热容(C_V~0)和标准熵(S~0)与~mK和O_(Cl)的定量关系。经逐步回归分析,建立了最佳的定量结构-热力学性质的相关模型,相关性良好,相关系数分别为1.00 0,1.00 0,0.999 7,0.992 6。通过模型计算值与文献值基本吻合,相对平均误差分别0.06%,0.07%,0.14%,0.75%。并用Jackknife法和交互检验证明该模型的稳健性和预测能力良好。
Polychlorinated biphenyl ethers are a significant group of persistent organic pollutants. In order to understand its harm to the environment, it is necessary to study its basic physical and chemical properties, but because of its structural complexity, access to data is limited. Therefore, Quantitative Structure-Property Correlation (QSPR) studies have become an alternative. Based on the chemical topological theory, the Kier molecular shape index (~ mK) of 210 polychlorinated biphenyl ethers (including biphenyl ether) was calculated (m = 1, 2, ) And the standard enthalpies (H ~ 0), free energies (G ~ 0), constant heat capacity (C_V ~ 0) and standard entropies (S ~ 0) and ~ mK and O_ ) Quantitative relationship. Through stepwise regression analysis, the best quantitative structure - thermodynamic properties correlation model was established with good correlation, the correlation coefficients were 1.00 0,1.00 0,0.999 7,0.992 6 respectively. The calculated values are basically consistent with the literatures. The relative average errors are 0.06%, 0.07%, 0.14% and 0.75% respectively. Jackknife method and interaction test show that the model is robust and predictive.