Assessment of nano-QSPR models of organic contaminant absorption by carbon nanotubes for ecological impact studies. (June 2016)

• Record Type: Journal Article
• Authors: Toropova, Alla P.; Toropov, Andrey A.
• Is Part Of: Materials discovery. Volume 4(2016)
• Page Start: 22
• Page End: 28
• Publication Date: 2016-06
• Subjects: Nano-QSPR -- Carbon nanotube -- Adsorption -- Monte Carlo method -- OECD principles; Materials -- Periodicals; Materials; Electronic journals; Periodicals; 677.4
• DOI: 10.1016/j.md.2016.03.003
• Languages: English
• ISSNs: 2352-9245

Abstract

Graphical abstract: 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; r 2 = 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.