CORAL: QSPR models for solubility of [C60] and [C70] fullerene derivatives

Alla P. Toropova, Andrey A. Toropov, Emilio Benfenati, Giuseppina Gini, Danuta Leszczynska, Jerzy Leszczynski

Research output: Contribution to journalArticlepeer-review

Abstract

Quantitative structure-property relationships (QSPRs) between the molecular structure of [C60] and [C70] fullerene derivatives and their solubility in chlorobenzene (mg/mL) have been established by means of CORAL (CORrelations And Logic) freeware. The CORAL models are based on representation of the molecular structure by simplified molecular input line entry system (SMILES). Three random splits into the training and the external validation sets have been examined. The ranges of statistical characteristics of these models are as follows: n = 18, r2 = 0.748-0.815, s = 15.1 -17.5 (mg/mL), F = 47-71 (training set); n = 9, r2 = 0.806-0.936, s = 12.5-17.5 (mg/mL), F = 29-103 (validation set).

Original languageEnglish
Pages (from-to)249-256
Number of pages8
JournalMolecular Diversity
Volume15
Issue number1
DOIs
Publication statusPublished - Feb 2011

Keywords

  • Fullerene
  • Optimal descriptor
  • QSPR
  • SMILES
  • Solubility

ASJC Scopus subject areas

  • Molecular Biology
  • Drug Discovery
  • Information Systems
  • Physical and Theoretical Chemistry
  • Inorganic Chemistry
  • Catalysis
  • Organic Chemistry

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