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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