分子连接性指数法预测多氯联苯醚(PCDEs)的理化性质

通过计算多氯联苯醚(PCDEs)所有209种可能分子结构的分子连接性指数,以106种PCDEs理化性质的实验值为建模样本,建立并优选了PCDEs的饱和蒸气压(PO_L)、水溶解度(S_w)和正辛醇/水分配系数(K_ow)的定量结构--性质相关(QSPR)方程,检验结果表明方程相关性显著.在此基础上对其余103种文献中尚未报道实验值的PCDEs的上述参数进行了预测.利用得到的预测值,进一步给出了另外3种理化性质--亨利常数(H)、空气/水分配系数(K_gw)、空气/正辛醇分配系数(K_go)的计算结果. 

Predicting Physicochemical Properties of Polychlorinated Diphenyl Ethers (PCDEs) with Molecular Connectivity Indices

Molecular connectivity indices (MCIs) of all 209 possible molecular structure patterns of polychlorinated diphenyl ethers (PCDEs) were calculated.Combined these MCIs with three observed partition properties of 106 PCDEs, i.e. vapor pressure ( P 0 L),aqueous solubility ( S w) and n\|octanool/water ( K ow ),a series of quantitative structure property relationship (QSPR) equations were built up.The best three equations were determined with significant correlation.With the equations the three properties of other 103 patterns of PCDEs were predicted and then other three partition properties for all PCDEs,i.e.Henry's constants,gas/water partition coefficients ( K gw ) and gas/n\|octanol partition coefficients ( K go ),were calculated out.