应用量子化学参数预测多氯有机物的分配性质应用量子化学参数预测多氯有机物的分配性质.pdfVIP

文章编号: 0253 2468( 2000) 06 0693 06 中图分类号: X820. 6 文献标识码: A 应用量子化学参数预测多氯有机物的分配性质 戴家银1,韩朔睽2,王连生2 ( 1.同济大学污染控制与资源化国家重点实验室,上海 200092; 2. 南京大 学环境科学与工程系,南京 210093) 摘要: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( K ow )和沉积物吸附系数( K oc ) . K ow和 K oc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 K oc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. 关键词:正辛醇/水分配系数;沉积物吸附系数;定量结构性质相关;稳健性 Prediction of n octanol/ water partition coeff icients and soil sorption coeff icients for polychlorinated organic compounds ( PCOCs) using quantum chemical parameters DAI Jiayin1, HAN Shuokui2, WANG Liansheng2 ( 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 chemical parameters based on AM1 molecular orbital method were calculated for the polychlorinated organic com pounds ( PCOCs) and used to develop quant itative structure property relationsh ips models. The models w ere used to predict effectively the octanol/ water part ition coeff icients ( K ow ) and sediments sorpt ion coefficients ( K oc ) for all of the test compounds. T he mean residuals of the estimated K ow and K oc of the compounds were 0 31, 0 33 log units, respect ively. Robustness of models w as tested by several methods. Results demonstrated that the independent variables in the models did not interrelated mutually. Residuals appeared normal dist ribut ion. PCBand PCDD/ F are important in developing models, correlat ion coef ficients were decreased by eliminat ing these compounds; the accuracy of models w ere decreased due to the present of pest icides and chlorinated nit robenzenes compounds in the models. Keywords:octanol/w ater partit ion coefficients; sediment sorpt ion coefficients; quantitat ive structure property relationsh ips; robustness 收稿日期: 1999 10 25;修订日期: 2000 03 03 资助项目:该课题由中国- 欧共体国际