Application of TLSER method in predicting the aqueous solubility and n-octanol/water partition coefficient of PCBs, PCDD

Abstract： The theoretical linear solvation energy relationship(TLSER) approach was adopted to predict the aqueous solubility and noctanol/water partition coefficient of three groups of environmentally important chemicals-polychlorinated biphenyls( PCBs), polychlorinated dibenzodioxins and dibenzofurans( PCDDs and PCDFs). For each compound, five quantum parameters were calculated using AMI semiempirical molecular orbital methods and used as structure descriptors: average molecular polarizability(α), energy of the lowest unoccupied molecular orbit( ELUMO ), energy of the highest occupied molecular orbit( EHOMO ), the most positive charge on a hydrogen atom ( q + ), and the most negative atomic partial charge( q_ ) in the solute molecule. Then standard independent variables in TLSER equation was extracted and two series of quantitative equations between these quantum parameters and aqueous solubility and n-octanol/water partition coefficient were obtained by stepwise multiple linear regression(MLR) method. The developed equations have both quite high accuracy and explicit meanings. And the cross-validation test illustrated the good predictive power and stability of the established models.The results showed that TLSER could be used as a promising approach in the estimation of partition and solubility properties ofmacromolecular chemicals, such as persistent organic pollutants. 作 者： HUANG Jun    YU Gang    ZHANG Zu-lin    WANG Yi-Lei    ZHU Wei-hua    WU Guo-shi   作者單位： HUANG Jun,YU Gang,ZHANG Zu-lin(Department of Environmental Science and Engineering, POPs Research Center, Tsinghua University, Beijing 100084, China)

WANG Yi-Lei,ZHU Wei-hua,WU Guo-shi(Department of Chemistry, Tsinghua University, Beijing 100084, China) 

期 刊： 環(huán)境科學(xué)學(xué)報(bào)(英文版)  ISTICSCI   Journal： JOURNAL OF ENVIRONMENTAL SCIENCES  年，卷(期)： 2004, 16(1)  分類號(hào)： X132  Keywords： persistent organic pollutants( POPs)    quantitative structure property relationship(QSPR)    theoretical linear solvation energyrelationship ( TLSER )    polychlorinated biphenyls (PCBs)    polychlorinated dibenzo- p-dioxins (PCDDs)    polychlorinated dibenzofuran   

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