QSPR model for dispersibility of graphene in various solvents

Alla P. Toropova, Andrey A. Toropov

Research output: Contribution to journalArticlepeer-review

Abstract

Background: The prediction of physicochemical properties is important task of the natural sciences. Quantitative structure - property relationships (QSPR) are a tool to solve the task. Objective: QSPR for dispersibility of graphene in various organic solvents has been built up by means of the CORAL software (http://www.insilico.eu/coral). Method: The Monte Carlo technique is the basis of the models for dispersibility of graphene in various organic solvents. Simplified molecular input-line entry systems (SMILES) are used to represent the molecular structure for the QSPR analysis. In other words, the graphene dispersibility is modeled as a mathematical function of the molecular structure. Results: The statistical characteristics of the models are quite good. They have the mechanistic interpretation: the structural features of molecules of solvents which are promoters of increase or decrease of graphene dispersibility have been discovered. Conclusion: The suggested approach can be used to predict dispersibility of graphene in various organic solvents.

Original languageEnglish
Pages (from-to)514-520
Number of pages7
JournalLetters in Drug Design and Discovery
Volume13
Issue number6
Publication statusPublished - Jul 1 2016

Keywords

  • CORAL software
  • Graphene dispesibility
  • Monte carlo method
  • QSPR

ASJC Scopus subject areas

  • Pharmaceutical Science
  • Drug Discovery
  • Molecular Medicine

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