3D-QSAR-aided toxicity assessment of synthetic musks and their transformation by-products

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.

Automated summary

This study established a 3D-QSAR model to predict the toxicity of SM transformation by-products, finding that 40% chlorination by-products have higher toxicity and biodegradation is effective for treating AHTN, while advanced oxidation may be the best method for treating HHCB. This research provides valuable reference data and guidance for managing SMs and other emerging contaminants.