QSPR Study on n-Octanol/Water Partition Coefficient of PCDD/Fs by Three-Dimensional Holographic Vector of Atomic Interaction Field

Shu Qiao; Kun Xie; Chuan Fu; Jie Pan

doi:10.4028/www.scientific.net/AMR.356-360.83

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HomeAdvanced Materials ResearchAdvanced Materials Research Vols. 356-360QSPR Study on n-Octanol/Water Partition...

QSPR Study on n-Octanol/Water Partition Coefficient of PCDD/Fs by Three-Dimensional Holographic Vector of Atomic Interaction Field

Abstract:

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.

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Periodical:

Advanced Materials Research (Volumes 356-360)

Pages:

83-88

DOI:

https://doi.org/10.4028/www.scientific.net/AMR.356-360.83

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Online since:

October 2011

Authors:

Shu Qiao, Kun Xie, Chuan Fu, Jie Pan

Keywords:

3D-HoVAIF, Log K_ow, PCDD/Fs, Quantitative Structure-Property Relationship (QSPR)

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