Prediction on Subcooled Liquid Vapor Pressures of PCDD/Fs

Shu Qiao; Kun Xie; Chuan Fu

doi:10.4028/www.scientific.net/AMR.356-360.217

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HomeAdvanced Materials ResearchAdvanced Materials Research Vols. 356-360Prediction on Subcooled Liquid Vapor Pressures of...

Prediction on Subcooled Liquid Vapor Pressures of PCDD/Fs

Abstract:

A QSPR model is established for estimating subcooled liquid vapor pressures (log PL) of PCDD/Fs. Three-dimensional holographic vector of atomic interaction field (3D-HoVAIF) is used to describe the chemical structures. The predictivity and stability of the model is also tested 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:

217-222

DOI:

https://doi.org/10.4028/www.scientific.net/AMR.356-360.217

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Online since:

October 2011

Authors:

Shu Qiao, Kun Xie, Chuan Fu

Keywords:

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

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