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, William J. Welsh

Research output: Contribution to journalArticle

28 Scopus citations

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 (ΔsubHm(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 (rcv2 = 0.750). This CoMFA model was used to predict ΔsubHm(298.15 K) of PCBs for which the corresponding experimental values are unavailable in the literature.

Original languageEnglish (US)
Pages (from-to)109-116
Number of pages8
JournalJournal of Chemical Information and Computer Sciences
Volume42
Issue number1
DOIs
StatePublished - Jan 2002

All Science Journal Classification (ASJC) codes

  • Chemistry(all)
  • Information Systems
  • Computer Science Applications
  • Computational Theory and Mathematics

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