摘要
在B3LYP/6-31G水平上全优化计算了多氯代二苯并—对-二英和多氯代二苯并呋喃(PCDD/Fs)系列物的分子结构;基于得到的分子结构描述符,依据修正的线性溶解能理论,分别建立了PCDDs和PCDFs的正辛醇/水分配系数的定量结构-性质关系模型(R2分别为0.985和0.966),并用交叉验证法对模型进行了验证(q2分别为0.983和0.936),用t-检验对各变量进行了检验.检验结果表明,模型的预测能力优于AM1法、单苯环氯取代指数法和拓扑量子方法得出的模型.
Molecular geometries of polychlorinated dibenzo-p-dioxins and dibenzofurans （PCDD/Fs） were calculated by fully optimization using density functional theory （DFT） at the B3LYP/6-31G^＊ level, Based on the modified theoretical linear solvation energy relationship model, the obtained structural parameters were used to establish quantitative structure-property relationships for n-octanol/water partition coefficients of PCDDs and PCDFs, The resulting statistics R^2 = 0,985 and 0. 966 respectively, and the leave-one-out （LOO） cross-validation statistics q^2 = 0.983 and 0.936 respectively, The predictive ability of the obtained models are better than those obtained by using the molecular structural descriptors calculated from semi-empirical AM1, single-phenyl-ring Cl-substitution pattern index and topological quantum methods.
出处
《环境科学学报》
CAS
CSCD
北大核心
2007年第2期257-266,共10页
Acta Scientiae Circumstantiae
基金
国家高技术研究发展计划(973)项目(No.2003CB415002)
中国博士后科学基金会资助项目(No.2003033486)~~
