应用量子化学参数预测多氯有机物的分配性质

Prediction of n-octanol/water partition coefficients and soil sorption coefficients for polychlorinated organic compounds (PCOCs) using quantum chemical parameters

应用量子化学AM 1算法求得多氯有机物的量化参数 ,以此来构建定量结构 性质相关 (QSPR)模型 .该模型能较好地预测多氯有机物的正辛醇 /水分配系数 (Kow)和沉积物吸附系数 (Koc) .Kow和Koc平均误差分别为 0 31和 0 33个对数单位 .模型的稳健性检验结果表明 :模型中自变量不存在相关关系 ;残差呈正态分布 ;对Koc来说 ,PCB和PCDD/F在构建模型中起核心作用 ,剔除该类化合物导致模型相关系数明显下降 ,农药类及氯硝基苯类化合物的存在降低了模型的精度 .

Quantum chemical parameters based on AM1 molecular orbital method were calculated for the polychlorinated organic compounds (PCOCs) and used to develop quantitative structure\|property relationships models.The models were used to predict effectively the octanol/water partition coefficients ( K ow ) and sediments sorption coefficients ( K oc ) for all of the test compounds.The mean residuals of the estimated K ow and K oc of the compounds were 0 31,0 33 log units,respectively.Robustness of models was tested by several methods.Results demonstrated that the independent variables in the models did not interrelated mutually.Residuals appeared normal distribution.PCB and PCDD/F are important in developing models,correlation coefficients were decreased by eliminating these compounds;the accuracy of models were decreased due to the present of pesticides and chlorinated nitrobenzenes compounds in the models.