QSPR Study on n-Octanol/Water Partition Coefficient of PCDD/Fs by Three-Dimensional Holographic Vector of Atomic Interaction Field
Polychlorinated dibenzo-p-dioxins and dibenzofurans (PCDD/Fs) are a group of important persistent organic pollutants. Quantitative structure–property relationship (QSPR) modeling is a powerful approach for predicting the properties of environmental organic pollutants from their structure descriptors. In this study, a QSPR model is established for estimating n-octanol/water partition coefficient (log KOW) of PCDD/Fs. Three-dimensional holographic vector of atomic interaction field (3D-HoVAIF) is used to describe the chemical structures, SMR-PLS QSAR model has been created and good correlation coefficients and cross-validated correlation coefficient is obtained. Predictive capability of the models has also been demonstrated by leave-one-out cross-validation. Moreover, the estimated values have been presented for those PCDD/Fs which are lack of experimentally data by the optimum model.
Hexing Li, Qunjie Xu and Daquan Zhang
S. Qiao et al., "QSPR Study on n-Octanol/Water Partition Coefficient of PCDD/Fs by Three-Dimensional Holographic Vector of Atomic Interaction Field", Advanced Materials Research, Vols. 356-360, pp. 83-88, 2012