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

Alla P. Toropova; Andrey A. Toropov

doi:10.1016/j.md.2016.03.003

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

Alla P. Toropova, Andrey A. Toropov

Istituto di Ricerche Farmacologiche "Mario Negri"

Research output: Contribution to journal › Article › peer-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 language	English
Pages (from-to)	22-28
Number of pages	7
Journal	Materials Discovery
Volume	4
DOIs	https://doi.org/10.1016/j.md.2016.03.003
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)

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

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.",

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AU - Toropov, Andrey A.

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N2 - 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.

AB - 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.

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KW - Monte Carlo method

KW - Nano-QSPR

KW - OECD principles

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

Abstract

Keywords

ASJC Scopus subject areas

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