Understanding the importance of atmospheric transformation in assessing the hazards of liquid crystal monomers

Liquid crystal monomers (LCMs), a group of synthetic chemicals released from liquid crystal devices such as televisions and smartphones, have recently been recognized as emerging contaminants due to their widespread occurrence in the environment and potential negative impacts on human health. Airborne LCMs can undergo atmospheric oxidation reactions to form various transformation products. Despite the certainty of atmospheric transformation chemistry, the knowledge about the hazard properties of transformation products remains largely unknown. Here, we perform an in silico model-based evaluation of the persistence, bioaccumulation potential, mobility, and toxicity of two representative LCMs, namely, 1-ethyl-4-(4-(4-propylcyclohexyl)phenyl)benzene and 4''-ethyl-2'-fluoro-4-propyl-1,1':4',1''-terphenyl, and their transformation products. We found that, among the investigated transformation products, 38% have overall persistence greater than the minimum of 331 days among the persistent organic pollutants regulated by the Stockholm Convention, 62% meet the bioaccumulation threshold of 1000 L kg-1 used by the United States Environmental Protection Agency, 44% are classified "mobile" according to the criterion used by the German Environmental Agency, and 58% have the potential to induce unacceptable toxic effects in aquatic organisms. Furthermore, we identified several transformation products with increased persistence, bioaccumulation potential, and mobility compared to their parent compounds. These findings not only offer insights for prioritizing LCM transformation products for future risk assessment, but also underscore the significance of considering atmospheric transformation in the evaluation of environmental risks posed by emerging contaminants, including LCMs.