Additive 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. Statistical characteristics of the model are n = 92, R2 = 0.8612, Q2 = 0.8537, s = 0.401, F = 558 (training set) n = 30, R2 = 0.8908, Rpred 2 = 0.8748, s = 0.435, F = 228 (test set). The applied approach entirely based on topological data provides a reliable model for solubility of C60.

Original languageEnglish
Pages (from-to)209-214
Number of pages6
JournalChemical Physics Letters
Volume444
Issue number1-3
DOIs
Publication statusPublished - Aug 17 2007

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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