In Silico Toxicity Screening as a Tool for the Development of Sustainable Electronics, Exemplified with Organic Light-Emitting Electrochemical Cells

Sutar, Papri and McGrath, Thomas and Lulla Ramrakhiyani, Kunal and Somerton, Christopher and Ashton, Mark and Harper, Garry and Halcovitch, Nathan and Mort, Richard and Wright, Karen and Stowell, Alison and Bird, David and Young, Robert and Hardy, John (2024) In Silico Toxicity Screening as a Tool for the Development of Sustainable Electronics, Exemplified with Organic Light-Emitting Electrochemical Cells. ChemistrySelect, 9 (36): e20230168. ISSN 2365-6549

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Abstract

Electrical and electronic equipment (EEE) have revolutionized our lives, however, their associated waste (WEEE) presents a global challenge because at this time EEE relies heavily on metals that are not commonly found in the living environment (Biosphere), which find their way into the environment during both production/disposal of EEE/WEEE. The use of organic components in EEE is increasingly common, particularly with the growing interest in flexible electronics. Here we describe an approach to device design employing in silico toxicity screening to assess the toxicity of the components chosen for use in EEE that is exemplified using inorganic and organic components known in the literature for the production of prototype organic light-emitting electrochemical cells. This approach could easily be employed to screen a variety of components for which datasets to produce safety data sheets (SDSs) don't yet exist because they have not been produced in large scale or in a regulatory environment which necessitates this. The approach has significant potential to improve high throughput screening of components for EEE that are “safe-by-design”, potentially in combination with AI and ML approaches.