Prediction of soot-water partition coefficients for selected persistent organic pollutants from theoretical molecular descriptors  

作　　者：Qing Zhang Jun Huang Gang Yu 

机构地区：[1]POPs Research Centre, Department of Environmental Seience and Engineering, Tsinghua University, Beijing 100084, China

出　　处：《Progress in Natural Science:Materials International》2008年第7期867-872,共6页自然科学进展·国际材料（英文版）

基　　金：supported by National Natural Science Foundation of China(Grant No.20507010).

摘　　要：Quantitative structure property relationship （QSPR） models were developed for soot water partition coefficient （Ksc） values of selected persistent organic pollutants （POPs）, i.e. 10 polychlorinated dibenzo-p-dioxins and dibenzofurans, nine polychlorinated biphenyls, four polycyclic aromatic hydrocarbons and two polybrominated diphenyl ethers, using partial least squares （PLS） regression. Quantum chemical descriptors computed by parameterized model revision 3 tfamiltonian method were used as predictor variables. The crossvalidated Q^2cum value for the optimal QSPR model is 0.844, indicating a good predictive capability for the logKsc values of these chemicals. The QSPR results showed that average molecular polarizability （χ）, standard heat of formation （△Hf） and energy of the lowest unoccupied molecular orbital （ELUMO） have dominant effects on Ksc of POPs. The results suggested that logKsc values of POPs increase with the increase of χ. Contrarily, logKsc values decrease with the increase of ELUMO and AHf of POPs.Quantitative structure–property relationship (QSPR) models were developed for soot–water partition coefficient (KSC) values of selected persistent organic pollutants (POPs), i.e. 10 polychlorinated dibenzo-p-dioxins and dibenzofurans, nine polychlorinated biphe- nyls, four polycyclic aromatic hydrocarbons and two polybrominated diphenyl ethers, using partial least squares (PLS) regression. Quan- tum chemical descriptors computed by parameterized model revision 3 Hamiltonian method were used as predictor variables. The cross- validated Q2cum value for the optimal QSPR model is 0.844, indicating a good predictive capability for the logKSC values of these chem- icals. The QSPR results showed that average molecular polarizability (a), standard heat of formation (DHf) and energy of the lowest unoccupied molecular orbital (ELUMO) have dominant effects on KSC of POPs. The results suggested that logKSC values of POPs increase with the increase of a. Contrarily, logKSC values decrease with the increase of ELUMO and DHf of POPs.

关 键 词：Quantitative structure-property relationships Black carbon Persistent organic pollutants Quantum chemical descriptors Partial least squares 

分 类 号：O641.121[理学—物理化学]