【摘要】 建立了计算多氯联苯辛醇/水分配系数的数学表达式.用abinitio方法计算体系的能量,进一步计算了辛醇/水分配系数.结果表明:多氯联苯中的Cl越多,辛醇/水分配系数的数值越大;体系中C—Cl基团与水的作用能小于C—H基团与水的作用能,联苯中的H被Cl取代后,辛醇/水分配系数增加.更多还原

【Abstract】 A mathematic equation is erected for calculating the octanol/water partition coefficients of polychlorobiphenyls.The system energy was calculated with ab initio method,and the value of n-octanol/water partition coefficient for polychlorobiphenyls was obtained further.The result shows that the more chlorne there is on biphenyl,the larger the value is for the n-octanol/water partition coefficient of polychlorobiphenyls;the interaction energy between C—H group and water is larger than between C—Cl group and water which makes the n-octanol/water partition coefficient rise when the hydrogen is instituted with chlorine on biphenyl.更多还原