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

Abstract:

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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.

Info:

Periodical:

Advanced Materials Research (Volumes 356-360)

Edited by:

Hexing Li, Qunjie Xu and Daquan Zhang

Pages:

89-94

DOI:

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

Citation:

K. Xie et al., "Estimation of Solid Vapor Pressure of PCDD/Fs by Three-Dimensional Holographic Vector of Atomic Interaction Field", Advanced Materials Research, Vols. 356-360, pp. 89-94, 2012

Online since:

October 2011

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Price:

$35.00

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