应用量子化学参数预测多氯有机物的分配性质.pdf

20 6 V ol. 20, No. 6 2000 11 ACTA SCIENT IAE CIRCUM STANT IAE Nov . , 2000 : 2000 : X820. 6 : A 1 2 2 戴家银, 韩朔睽, 王连生 ( 1. , 200092; 2. , 210093) : AM 1 , ( QSPR) . / ( K ow ) ( K oc) . K ow K oc 031 033 . : ; ; K oc, PCB PCDD/ F , , . : / ; ; ; Prediction of noctanol/ water partition coefficients and soil sorption coefficients for polychlorinated organic compounds ( PCOCs) using quantum chemical parameters 1 2 2 DAI iayin , HAN Shuokui , WAN G Liansheng ( 1. State Key Laboratory of Pollution Control and Resource Reuse, Tongji University, Shanghai 200092; 2. Department of Environmental Science and Engineering, Nanjing University, Nanjing 210093) Abstract:Quantum ch emical parameters based on AM 1 molecular orbital method were calculated for the polychlorinated organic com pounds ( PCOCs) and used to develop quantitative structureproperty relationsh ips models. The models w ere used to predict effectively the octanol/ water partition coefficients ( K ow ) and sediments sorption coefficients ( K oc) for all of the test compounds. T he mean residuals of the estimated K ow and K oc of the compounds w ere 031, 033 log units, respectively. Robustness of models w as tested by several methods. Results demonstrated that th e 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 th ese compounds; the accuracy of models w ere decreased due to the present of pesticides and chlorinated nitrobenzenes compounds in the models. Keywords:octanol/w ater partition coefficients; sediment sorption coefficients; quantitative structureproperty relationsh ips; robustness 1 ( PCOCs) . , , ,