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 language | English |
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Pages (from-to) | 22-28 |
Number of pages | 7 |
Journal | Materials Discovery |
Volume | 4 |
DOIs | |
Publication status | Published - Jun 1 2016 |
Keywords
- Adsorption
- Carbon nanotube
- Monte Carlo method
- Nano-QSPR
- OECD principles
ASJC Scopus subject areas
- Information Systems
- Materials Science(all)