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

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