QSPR Models for the Physicochemical Properties of Polychlorinated Naphthalene Congeners

Jian Qing Zhu; Wei Wang; Hui Ying Xu

doi:10.4028/www.scientific.net/AMR.726-731.440

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HomeAdvanced Materials ResearchAdvanced Materials Research Vols. 726-731QSPR Models for the Physicochemical Properties of...

QSPR Models for the Physicochemical Properties of Polychlorinated Naphthalene Congeners

Abstract:

Based on quantitative structureproperty relationship (QSPR) of organic compounds, geometrical optimization and quantum chemical parameter calculations have been performed at the B3LYP/6-31G* level of theory for 75 polychlorinated naphthalenes (PCNs). A number of statistically-based parameters have been obtained. Relationship between the physicochemical properties of polychlorinated naphthalene compounds (n-octanol/air partition coefficient, sub-cooled liquid vapor pressure, water solubility) and the structural descriptors have been established by multiple linear regression (MLR) method. The results show that the molecular volume (V_mc), dipolar moment (μ), and the energy of lowest unoccupied molecular orbital (E_LUMO), together with the quantity derived from electrostatic potential () can be well used to express the quantitative structure-property relationships of polychlorinated naphthalene compounds. The models constructed have good robustness and high predictive capability.

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Periodical:

Advanced Materials Research (Volumes 726-731)

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440-443

DOI:

https://doi.org/10.4028/www.scientific.net/AMR.726-731.440

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Online since:

August 2013

Authors:

Jian Qing Zhu, Wei Wang, Hui Ying Xu

Keywords:

Molecular Electrostatic Potential, Polychlorinated Naphthalenes, Quantitative Structure-Property Relationship (QSPR), Quantum Chemical Parameters

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