Computational enrichment of physicochemical data for the development of a ζ-potential read-across predictive model with Isalos Analytics Platform

Research output: Contribution to journalArticlepeer-review

Authors

  • Antreas Afantitis
  • Andreas Tsoumanis
  • Georgia Melagraki

Colleges, School and Institutes

External organisations

  • NovaMechanics Ltd

Abstract

The physicochemical characterisation data from a library of 69 engineered nanomaterials (ENMs) has been exploited in silico following enrichment with a set of molecular descriptors that can be easily acquired or calculated using atomic periodicity and other fundamental atomic parameters. Based on the extended set of twenty descriptors, a robust and validated nanoinformatics model has been proposed to predict the ENM ζ-potential. The five critical parameters selected as the most significant for the model development included the ENM size and coating as well as three molecular descriptors, metal ionic radius (rion), the sum of metal electronegativity divided by the number of oxygen atoms present in a particular metal oxide (Σχ/nO) and the absolute electronegativity (χabs), each of which is thoroughly discussed to interpret their influence on ζ-potential values. The model was developed using the Isalos Analytics Platform and is available to the community as a web service through the Horizon 2020 (H2020) NanoCommons Transnational Access services and the H2020 NanoSoveIT Integrated Approach to Testing and Assessment (IATA).

Bibliographic note

Funding Information: This work was funded by the POST-DOC/0718/0070 project, co-funded by the European Regional Development Fund and the Republic of Cyprus through the Research and Innovation Foundation , the EU H2020 project NanoSolveIT (Grant Agreement No. 814572 ) and the EU H2020 research infrastructure project NanoCommons (grant agreement no. 731032 ). Publisher Copyright: © 2021 The Author(s)

Details

Original languageEnglish
Article number100308
Number of pages12
JournalNanoImpact
Volume22
Early online date18 Mar 2021
Publication statusPublished - Apr 2021

Keywords

  • Engineered nanomaterials, Isalos Analytics Platform, Molecular descriptors, Nanoinformatics, Read across, Zeta potential

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