Using the Isalos platform to develop a (Q)SAR model that predicts metal oxide toxicity utilizing facet-based electronic, image analysis-based, and periodic table derived properties as descriptors

M. M. Thwala, A. Afantitis, A. G. Papadiamantis, A. Tsoumanis, G. Melagraki, L. N. Dlamini, C. N.M. Ouma, P. Ramasami, R. Harris, T. Puzyn, N. Sanabria, I. Lynch, M. Gulumian

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Abstract

Engineered nanoparticles (NPs) are being studied for their potential to harm humans and the environment. Biological activity, toxicity, physicochemical properties, fate, and transport of NPs must all be evaluated and/or predicted. In this work, we explored the influence of metal oxide nanoparticle facets on their toxicity towards bronchial epithelial (BEAS-2B), Murine myeloid (RAW 264.7), and E. coli cell lines. To estimate the toxicity of metal oxide nanoparticles grown to a low facet index, a quantitative structure–activity relationship ((Q)SAR) approach was used. The novel model employs theoretical (density functional theory calculations) and experimental studies (transmission electron microscopy images from which several particle descriptors are extracted and toxicity data extracted from the literature) to investigate the properties of faceted metal oxides, which are then utilized to construct a toxicity model. The classification mode of the k-nearest neighbour algorithm (EnaloskNN, Enalos Chem/Nanoinformatics) was used to create the presented model for metal oxide cytotoxicity. Four descriptors were identified as significant: core size, chemical potential, enthalpy of formation, and electronegativity count of metal oxides. The relationship between these descriptors and metal oxide facets is discussed to provide insights into the relative toxicities of the nanoparticle. The model and the underpinning dataset are freely available on the NanoSolveIT project cloud platform and the NanoPharos database, respectively.

Original languageEnglish
JournalStructural Chemistry
DOIs
Publication statusPublished - 23 Dec 2021

Bibliographical note

Funding Information:
This work has received funding from the European Union’s Horizon 2020 research and innovation programme via NanoSolveIT Project under grant agreement no. 814572. The authors received financial contribution from the Department of Science and Innovation (DSI93694), the National Institute of Occupational Health, Department of Toxicology and Biochemistry, and the University of Johannesburg, Department of Chemical Sciences. AGP, IL, and AA also received support from 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.

Publisher Copyright:
© 2021, The Author(s).

Keywords

  • Cytotoxicity
  • Descriptors
  • Facets
  • Nano-(Q)SAR
  • Nanotopography

ASJC Scopus subject areas

  • Condensed Matter Physics
  • Physical and Theoretical Chemistry

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