Using QSPR models to predict the enthalpy of vaporization of 209 polychlorinated biphenyl congeners

Padmanabhan, Jaganathan ; Parthasarathi, Ramakrishnan ; Subramanian, Venkatesan ; Chattaraj, Pratim K. (2007) Using QSPR models to predict the enthalpy of vaporization of 209 polychlorinated biphenyl congeners QSAR & Combinatorial Science, 26 (2). pp. 227-237. ISSN 0931-8771

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Official URL: http://onlinelibrary.wiley.com/doi/10.1002/qsar.20...

Related URL: http://dx.doi.org/10.1002/qsar.200630027

Abstract

Quantitative Structure-Property Relationship (QSPR) models to correlate the vaporization enthalpies (ΔvapHm) of a set containing biphenyl and 16/26 Polychlorinated Biphenyls (PCBs) with their conceptual Density Functional Theory (DFT)-based global reactivity parameter such as electrophilicity index (ω) along with the energy of lowest unoccupied molecular orbital (ELUMO) and the number of chlorine substituents (NCl) as descriptors are presented. A good coefficient of determination (r2=0.976/0.858) and internal predictive ability (r2CV=0.948/0.758) values are obtained indicating the significance of the considered descriptors in the property analysis. The developed model is used to predict ΔVAPHm of the remaining 193/183 PCB congeners.

Item Type:Article
Source:Copyright of this article belongs to John Wiley and Sons.
Keywords:DFT; Electrophilicity; PCB; QSPR; Vaporization Enthalpy
ID Code:71188
Deposited On:24 Nov 2011 09:19
Last Modified:24 Nov 2011 09:19

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