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Research Article

Three-Dimensional Quantitative Structure−Property Relationship (3D-QSPR) Models for Prediction of Thermodynamic Properties of Polychlorinated Biphenyls (PCBs): Enthalpy of Sublimation

Swati Puri, James S. Chickos, and William J. Welsh*^†

Department of Chemistry & Biochemistry, and Center for Molecular Electronics, University of Missouri, St. Louis, 8001 Natural Bridge Road, St. Louis, Missouri 63121

J. Chem. Inf. Comput. Sci., 2002, 42 (1), pp 109–116

DOI: 10.1021/ci010081y

Publication Date (Web): January 9, 2002

Corresponding author phone: (732)235-5313; fax: (732)235-4073; e-mail: welshwj@umdnj.edu.

†

Present address: Department of Pharmacology, Robert Wood Johnson Medical School, University of Medicine & Dentistry of New Jersey, 675 Hoes Lane, Piscataway, NJ 08854-5635.

Abstract

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 inertial were 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 (Δ_subH_m(298.15 K)), the model that combined atom fit alignment and ESP charges yielded the greatest self-consistency (r² = 0.976) and internal predictive ability (r_cv² = 0.750). This CoMFA model was used to predict Δ_subH_m(298.15 K) of PCBs for which the corresponding experimental values are unavailable in the literature.