Mitigating abortion risk of synthetic musk-contained body wash in pregnant women: Risk assessment and mechanism analysis.

Synthetic musks (SMs), the widely used odor component in personal care products have attracted attention due to their environmental impacts, especially the abortion risks. Given that women comprise a significant consumer demographic for personal care products, it is imperative to promptly initiate research on avoidance strategies for pregnant women concerning their exposure to synthetic chemicals (SMs). This study tried to establish novel theoretical approaches to eliminate the abortion risks of SM-contained body wash by designing the SM-contained proportioning scheme and analyzing the abortion risk mechanisms. The binding energy of SMs to estrogen-progesterone protein complex was used as an indicator of the abortion risk. A total of 324 SM-contained body wash proportioning schemes were designed using full factorial design and No. 218 was found as the most effective formula for body wash proportioning with the binding energy value of 68.6 kJ/mol. Results showed the abortion risk could be effectively alleviated (reduced 0.6%-163.4%) by regulating the proportioning scheme of SM-contained body wash. In addition, the mechanism analysis of SM-contained proportioning scheme proportioning scheme found that xanthan gum and disodium EDTA played essential roles in reducing the abortion risk in pregnant women after exposure. The selection of proper body wash components for reducing the abortion risk of SMs on pregnant women was first proposed. It sheds lights on the potential risks of people's daily life and proposes risk-eliminating strategies.

Dermal exposure to synthetic musks: Human health risk assessment, mechanism, and control strategy.

Synthetic musks (SMs) have been widely used as odor additives in personal care products (PCPs). Dermal exposure to SMs is the main pathway of the accumulation of these chemicals in human kerateins and poses potential health risks. In this study, in silico methods were established to reduce the human health risk of SMs from dermal exposure by investigating the risk mechanisms, designing lower bioaccumulation ability SMs and suggesting proper PCP ingredients using molecular docking, molecular dynamics simulation, and quantitative structure-activity relationship (QSAR) models. The binding energy, a parameter reflecting the binding ability of SMs and human keratin protein (4ZRY), was used as the indicator to assess the human health risk of SMs. According to the mechanism analysis, total energy was found as the most influential molecular structural feature influencing the bioaccumulation ability of a SM, and as one of the main factors influencing the function (i.e., odor sensitivity) of an SM. The 3D-QSAR models were constructed to control the human health risk of SMs by designing lower-risk SMs derivatives. The phantolide (PHAN)- 58 was determined to be the optimum SM derivative with lower bioaccumulation ability (reduced 17.25%) and improved odor sensitivity (increased 7.91%). A further reduction of bioaccumulation ability of PHAN-58 was found when adding proper body wash ingredients (i.e., alkyl ethoxylate sulfate (AES), dimethyloldimethyl (DMDM), EDTA-Na4, ethylene glycol distearate (EGDS), hydroxyethyl cellulose (HEC), lemon yellow and octyl glucose), leading to a significant reduction of the bioaccumulation ability (42.27%) compared with that of PHAN. Results demonstrated that the proposed theoretical mechanism and control strategies could effectively reduce the human health risk of SMs from dermal exposure.

OPFRs in e-waste sites: Integrating in silico approaches, selective bioremediation, and health risk management of residents surrounding.

A multilevel index system of organophosphate flame retardant bioremediation effect in an e-waste handling area was established under three bioremediation scenarios (scenario I, plant absorption; scenario II, plant-microbial combined remediation; scenario III, microbial degradation). Directional modification of OPFR substitutes with high selective bioremediation was performed. The virtual amino acid mutation approach was utilised to generate high-efficiency selective absorption/degradation mutant proteins (MPs) in a plant-microbial system under varying conditions. In scenario III, the MP's microbial degrading ability to replace molecules was increased to the greatest degree (165.82%). Appropriate foods such as corn, pig liver, and yam should be consumed, whereas the simultaneous consumption of high protein foods such as pig liver and walnut should be avoided; sweet potato and yam are believed to be prevent OPFRs and substitute molecules from entering the human body through multiple pathways for reduced genotoxicity of OPFRs in the populations of e-waste handling areas (the reduction degree can reach 85.12%). The study provides a theoretical basis for the development of ecologically acceptable OPFR substitutes and innovative high-efficiency bioremediation MPs, as well as for the reduction of the joint toxicity risk of multiple ingestion route exposure/gene damage of OPFRs in high OPFR exposure sites.

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.