Assessment of nano-QSPR models of organic contaminant absorption by carbon nanotubes for ecological impact studies

Alla P. Toropova, Andrey A. Toropov

Research output: Contribution to journalArticlepeer-review

Abstract

Adsorption of organic contaminants on carbon nanotubes is a critical ecological criterion. Consequently, a predictive model for this endpoint is useful from the point of view of ecological risk assessment. Quantitative Structure–Property Relationships (QSPRs) built by the CORAL software package (http://www.insilico.eu/coral) are used to develop predictive models for adsorption (log K) of organic contaminants by multi-walled carbon nanotubes (MWCNTs). The statistical characteristics of a CORAL model for external validation are: n = 30; r2 = 0.8878; and RMSE = 0.475 (mg/g). The probabilistic scheme of the definition of the domain of applicability for the CORAL models are suggested and the practical aspects of using the CORAL software are discussed.

Original languageEnglish
Pages (from-to)22-28
Number of pages7
JournalMaterials Discovery
Volume4
DOIs
Publication statusPublished - Jun 1 2016

Keywords

  • Adsorption
  • Carbon nanotube
  • Monte Carlo method
  • Nano-QSPR
  • OECD principles

ASJC Scopus subject areas

  • Information Systems
  • Materials Science(all)

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