QSPR modeling aqueous solubility of polychlorinated biphenyls by optimization of correlation weights of local and global graph invariants

Eduardo A. Castro, Andrey A. Toropov, Alexandra I. Nesterova, Ozad M. Nabiev

Research output: Contribution to journalArticle

Abstract

Aqueous solubilities of polychlorinated biphenyls have been correlated with topological molecular descriptors which are functions of local and global invariants of labeled hydrogen filled graphs. Morgan extended connectivity and nearest neighboring codes have been used as local graph invariants. The number of chlorine atoms in biphenyls has been employed as a global graph invariant. Present results show that taking into account correlation weights of global invariants gives quite reasonable improvement of statistical characteristics for the prediction of aqueous solubilities of polychlorinated biphenyls.

Original languageEnglish
Pages (from-to)500-523
Number of pages24
JournalCentral European Journal of Chemistry
Volume2
Issue number3
DOIs
Publication statusPublished - Jul 2004

Keywords

  • Aqueous solubility
  • Graph invariants
  • Polychlorinated biphenyls
  • QSPR modeling
  • Topological descriptors

ASJC Scopus subject areas

  • Chemistry(all)

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