QSPR modeling of n-octanol/air partition coefficients and liquid vapor pressures of polychlorinated dibenzo-p-dioxins.

College of Chemistry and Chemical Engineering, Xinyang Normal University, Henan, Xinyang 464000, People's Republic of China. zxl6688@163.com

Chemosphere 2013 Apr

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The molecular geometries of 75 polychlorinated dibenzo-p-dioxins (PCDDs) were optimized using B3LYP/6-31G(*) method. The calculated structural parameters were taken as theoretical descriptors to establish two new novel QSPR models for n-octanol/air partition coefficients (log K(OA)) and subcooled liquid vapor pressure (log P(L)) of PCDDs. The R(2) values of the two models are 0.983 and 0.985 respectively. Their standard deviations of prediction in modeling (SD) are 0.174 and 0.230 respectively. The results of leave-one-out (LOO) cross-validation for training set show that the two models exhibited optimum stability and good predictive power. Copyright © 2013 Elsevier Ltd. All rights reserved.

Citation

Xiao-Lan Zeng, Xiu-Lan Zhang, Yan Wang. QSPR modeling of n-octanol/air partition coefficients and liquid vapor pressures of polychlorinated dibenzo-p-dioxins. Chemosphere. 2013 Apr;91(2):229-32