QSPR modelling of the octanol/water partition coefficient of organometallic substances by optimal SMILES-based descriptors

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Abstract

Usually, QSPR is not used to model organometallic compounds. We have modeled the octanol/water partition coefficient for organometallic compounds of Na, K, Ca, Cu, Fe, Zn, Ni, As, and Hg by optimal descriptors calculated with simplified molecular input line entry system (SMILES) notations. The best model is characterized by the following statistics: n=54, r2=0.9807, s=0.677, F=2636 (training set); n=26, r2=0.9693, s=0.969, F=759 (test set). Empirical criteria for the definition of the applicability domain for these models are discussed.

Original languageEnglish
Pages (from-to)846-856
Number of pages11
JournalCentral European Journal of Chemistry
Volume7
Issue number4
DOIs
Publication statusPublished - 2009

Keywords

  • Applicability domain
  • Octanol/water partition coefficient
  • Organometallic compound
  • QSPR
  • SMILES

ASJC Scopus subject areas

  • Chemistry(all)
  • Materials Chemistry

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