Estimation of Solid Vapor Pressure of PCDD/Fs by Three-Dimensional Holographic Vector of Atomic Interaction Field

Kun Xie; Shu Qiao; Chuan Fu; Jun Sheng Qi

doi:10.4028/www.scientific.net/AMR.356-360.89

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HomeAdvanced Materials ResearchAdvanced Materials Research Vols. 356-360Estimation of Solid Vapor Pressure of PCDD/Fs by...

Estimation of Solid Vapor Pressure 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. In the present study, three-dimensional holographic vector of atomic interaction field (3D-HoVAIF) is used to describe the chemical structures of PCDD/Fs. After variable screening by stepwise multiple regression (SMR) technique, the liner relationships between solid vapor pressure (logPS) of PCDD/Fs and 3D-HoVAIF descriptors by partial least square (PLS) regression.The result shows that the 3D-HoVAIF descriptors can be well used to express the quantitative structure-property relationships of PCDD/Fs. 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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Advanced Materials Research (Volumes 356-360)

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89-94

DOI:

https://doi.org/10.4028/www.scientific.net/AMR.356-360.89

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Online since:

October 2011

Authors:

Kun Xie, Shu Qiao, Chuan Fu, Jun Sheng Qi

Keywords:

3D-HoVAIF, PCDD/Fs, Quantitative Structure-Property Relationship (QSPR), Solid Vapor Pressure

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