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Received September 09, 2002,Revised March 10, 2003, Accepted , Available online

Volume 16,2004,Pages 21-29

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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.

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