| Autor: |
Puri, Swati, S. Chickos, James, J. Welsh, William |
| Zdroj: |
Journal of Chemical Information and Modeling; January 2002, Vol. 42 Issue: 1 p109-116, 8p |
| Abstrakt: |
Three-dimensional quantitative structure−property relationship (3D-QSPR) models have been constructed using comparative molecular field analysis (CoMFA) to correlate the sublimation enthalpies at 298.15 K of a series of polychlorinated biphenyls (PCBs) with their CoMFA-calculated physicochemical properties. Various alignment schemes, such as atom fit, as is, and inertialwere employed in this study. Separate CoMFA models were developed using different partial charge formalisms, namely, electrostatic potential (ESP) and Gasteiger-Marsili (GM) charges. Among the four different CoMFA models constructed for sublimation enthalpy (subHm(298.15 K)), the model that combined atom fitalignment and ESP charges yielded the greatest self-consistency (r2 0.976) and internal predictive ability (rcv2 0.750). This CoMFA model was used to predict subHm(298.15 K) of PCBs for which the corresponding experimental values are unavailable in the literature. |
| Databáze: |
Supplemental Index |
| Externí odkaz: |
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