Abstract
Synthetic musks (SMs) are fragrance additives widely used in personal care products. SMs and their transformation by-products may reach the environment even after wastewater treatment, resulting in ecological and health concerns. The identification and toxicity assessment of SM by-products generated from different chemical and biological treatment processes have been rarely studied. This study established a 3D-QSAR model based on SMs’ molecular structures (independent variable) and their lethal concentration (LC50) of mysid (dependent variable). The developed model was further used to predict the LC50 of SMs transformation by-products. Fifty-eight by-products of six common SMs (i.e., galaxolide (HHCB), tonalide (AHTN), phantolide (PHAN), traseolide (TRASE), celestolide (ADBI), and musk ketone (MK)) generated from biodegradation, photodegradation, advanced oxidation, and chlorination were identified through literature review and lab experiment as the model inputs. Predicted LC50 results indicated that the toxicity of 40% chlorination by-products is higher than their precursors. Biodegradation is an effective method to treat AHTN. The advanced oxidation may be the best way to treat HHCB. This is the first study on biotoxicity of SM transformation by-products predicted by the 3D-QSAR model. The research outputs helped to provide valuable reference data and guidance to improve management of SMs and other emerging contaminants.
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The datasets generated and/or analyzed that support the findings of this study are available from the corresponding author upon reasonable request.
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Special thanks go to the Natural Sciences and Engineering Research Council of Canada (NSERC) and Canada Foundation for Innovation (CFI) for financing and supporting this research.
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XL initiated the research, conducted data collection and model development, analyzed the results, and generated the manuscript draft. GL performed the chlorination experiment. BC conducted data analysis and edited the manuscript. WL edited the manuscript. BZ guided XL throughout the research as supervisor and principle investigator of the manuscript involved research projects and finalized the manuscript. All authors read and approved the final manuscript.
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Li, X., Li, G., Chen, B. et al. 3D-QSAR-aided toxicity assessment of synthetic musks and their transformation by-products. Environ Sci Pollut Res 28, 57530–57542 (2021). https://doi.org/10.1007/s11356-021-14672-1
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DOI: https://doi.org/10.1007/s11356-021-14672-1