Multiplicative SMILES-based optimal descriptors: QSPR modeling of fullerene C60 solubility in organic solvents

Andrey A. Toropov, Bakhtiyor F. Rasulev, Danuta Leszczynska, Jerzy Leszczynski

Research output: Contribution to journalArticlepeer-review

Abstract

Optimal descriptors calculated with simplified molecular input line entry system have been used for modeling solubility of fullerene C60 in organic solvents. This approach provides improvement over the previous models. Statistical characteristics of the developed model are: n = 92, R2 = 0.9372, Q2 = 0.9339, s = 0.270, F = 1342 (training set); n = 28, R2 = 0.9151, Rpred 2 = 0.9032, s = 0.334, F = 280 (test set).

Original languageEnglish
Pages (from-to)332-336
Number of pages5
JournalChemical Physics Letters
Volume457
Issue number4-6
DOIs
Publication statusPublished - May 27 2008

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry
  • Spectroscopy
  • Atomic and Molecular Physics, and Optics
  • Surfaces and Interfaces
  • Condensed Matter Physics

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