电性拓扑状态指数用于多氯联苯醚环境分配性质的QSPR研究

Electrotopological State Index for QSPR Studies on the Environmental Partition Properties of Polychlorinated Diphenyl Ethers

根据分子中的原子类型特征,计算了多氯联苯醚(PCDEs,包括联苯醚)所有210种可能分子结构的电性拓扑状态指数,并与其中107种PCDEs的环境分配性质蒸汽压(PL0)、辛醇/水分配系数(KOW)、水溶解度(Sw)建立了定量结构-性质相关(QSPR)模型,相关系数分别为0.9918,0.9915,0.9789,其计算值和实验值接近,优于文献结果.用Jackknife法检验了模型的稳健性,并对其余103种没有实验数据的PCDEs的性质进行了预测.结果表明,这些模型可以解释PCDEs环境分配性质的递变规律.

On the basis of the characteristics of atomic types, electrotopogical state indexes （En） of 210 possible molecular structure patterns of polychlorinated biphenyl ethers were calculated. En were combined with three environmental partition properties of 107 PECDs （vapor pressure, n-octanol/water partition coefficients and water solubility）, and a series of quantitative structure-property relationship（QSPR） equations were built up. The correlation coefficients were0.991 8,0.991 5,0.978 9, respectively, The calculated values were in good agreement with experimental data and favorable with literature data. Furthermore, these models were checked by the method of Jackknife and were used to predict the properties of other 103 patterns of PCDEs without the reported observed values. The result shows these models can explain the change rules of environmental partition properties of PCDEs.