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).
Highlights
Engineered nanomaterials (ENMs) have become part of everyday life, as they are being used in a wide number of consumer and com mercial products
Using the Isalos Analytics Platform (Papadiamantis et al, 2020b)(Afantitis et al, 2020b) and the respective Enalos+ nodes (Varsou et al, 2018) we worked with a dataset (Joossens et al, 2019) of 69 engineered nanomaterials (ENMs), which was further enriched with a number of molecular descriptors
The benefits of using this dataset is that the physicochemical characterisation was performed using harmonised protocols, which reduced the risk for data variability due to experimental practices which has been identified as a major obstacle for data interoperability and reusability
Summary
Engineered nanomaterials (ENMs) have become part of everyday life, as they are being used in a wide number of consumer and com mercial products. The innovation potential of ENMs is inhibited by concerns regarding their potential adverse effects These can include toxic effects e.g. cytotoxicity, cell apoptosis, oxidative stress, genotoxicity, ecotoxicity etc. Following accumulation in different organs, Trojan horse effects and more (Valsami-Jones and Lynch, 2015; Yan et al, 2019; Lin et al, 2018; Lead et al, 2018; Saarimaki et al, 2020). These concerns have led regulatory agencies, including the Eu ropean Chemicals Agency (ECHA, 2020) and the U.S.A. Environmental Protection Agency (EPA, 2017) to publish guidelines on the testing and safety assessment of ENM. These regulatory frameworks (REACH, TSCA) are based on datasets generated in accordance with the OECD test guidelines for the physicochemical characterisation of ENMs, which currently have 15 listed endpoints (OECD, 2016), and for toxicity/
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