Three-dimensional quantitative structure - Property relationship (3D-QSPR) models for prediction of thermodynamic properties of polychlorinated biphenyls (PCBs): Enthalpy of vaporization

Swati Puri, James S. Chickos, William J. Welsh

Research output: Contribution to journalArticlepeer-review

22 Scopus citations

Abstract

Three-dimensional Quantitative Structure-Property Relationship (QSPR) models have been derived using Comparative Molecular Field Analysis (CoMFA) to correlate the vaporization enthalpies of a representative set of polychlorinated biphenyls (PCBs) at 298.15 K with their CoMFA-calculated physicochemical properties. Various alignment schemes, such as inertial, as is, and atom fit, were employed in this study. The CoMFA models were also developed using different partial charge formalisms, namely, electrostatic potential (ESP) charges and Gasteiger-Marsili (GM) charges. The most predictive model for vaporization enthalpy (ΔvapHm- (298.15 K)), with atom fit alignment and Gasteiger-Marsili charges, yielded r2 values 0.852 (cross-validated) and 0.996 (conventional). The vaporization enthalpies of PCBs increased with the number of chlorine atoms and were found to be larger for the meta- and para-substituted isomers. This model was used to predict ΔvapHm(298.15 K) of the entire set of 209 PCB congeners.

Original languageEnglish (US)
Pages (from-to)299-304
Number of pages6
JournalJournal of Chemical Information and Computer Sciences
Volume42
Issue number2
DOIs
StatePublished - Mar 2002

All Science Journal Classification (ASJC) codes

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

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