| Abstract
| - Three-dimensional quantitative structure−property relationship (3D-QSPR) models have been constructedusing comparative molecular field analysis (CoMFA) to correlate the sublimation enthalpies at 298.15 K ofa series of polychlorinated biphenyls (PCBs) with their CoMFA-calculated physicochemical properties.Various alignment schemes, such as atom fit, as is, and inertial were employed in this study. SeparateCoMFA models were developed using different partial charge formalisms, namely, electrostatic potential(ESP) and Gasteiger-Marsili (GM) charges. Among the four different CoMFA models constructed forsublimation enthalpy (ΔsubHm(298.15 K)), the model that combined atom fit alignment and ESP chargesyielded the greatest self-consistency (r2 = 0.976) and internal predictive ability (rcv2 = 0.750). This CoMFAmodel was used to predict ΔsubHm(298.15 K) of PCBs for which the corresponding experimental values areunavailable in the literature.
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