Development of functional improved and environmentally friendly synthetic musks with reduced human health risks using in silico methods

Li, Xixi (2022) Development of functional improved and environmentally friendly synthetic musks with reduced human health risks using in silico methods. Doctoral (PhD) thesis, Memorial University of Newfoundland.

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Synthetic musks (SMs) as alternatives to natural musk have been widely used in personal care products (PCPs), such as fragrances, shampoos, soaps, and household items. These SMs are used in increasingly large quantities and are widely detected in natural waters, soil, air, as well as sludge and effluent from the wastewater treatment plants worldwide, including the Arctic region. Some SMs like galaxolide (HHCB) have been recognized as emerging contaminants with potential human health concerns due to their ubiquitous existence, high lipophilicity, and long persistence in the environment. However, the studies on environmental properties, transformation processes, and toxicity of SMs are still very limited, and there is a strong desire for the design of functional approved and environmentally friendly SMs. This study thus focuses on the investigation and evaluation of the environmental and functional properties of SMs, their transformation and toxicity, as well as the design of new SM derivatives based on molecular modelling. It includes the following objectives: 1) conducting a comprehensive literature review to summarize SM classification, synthetic routes, analysis and occurrence, fate and toxicity in the environment, as well as the associated risk and toxicity assessment and pollution mitigation; and 2) evaluating the toxicity of SMs and their transformation by-products; and 3) designing functionally improved and environmentally friendly HHCB derivatives; and 4) evaluating and controlling spontaneous abortion risk in pregnant women caused by inhalation and ingestion of SMs; and 5) assessing the human health risks of SMs from dermal exposure, investigating the bioaccumulation mechanism of SMs on humans and developing the risk control strategies. The study would lead to a better understanding of SM environmental behaviors and health risks and provide the theoretical basis for designing functionally improved and environmentally friendly alternatives of other PCPs.

Item Type: Thesis (Doctoral (PhD))
Item ID: 15446
Additional Information: Includes bibliographical references (pages 270-301).
Keywords: synthetic musk, 3D-QSAR, human health risk, molecular modification, molecular dynamic simulation
Department(s): Engineering and Applied Science, Faculty of
Date: May 2022
Date Type: Submission
Digital Object Identifier (DOI):
Library of Congress Subject Heading: Aromatic compounds; Environmental health; Toxicity testing; Synthetic products.

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