Measurement of the Diffusion and Partition Coefficients of 6-Methyl-5-hepten-2-one in Clothing,Environmental Science & Technology Letters

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Measurement of the Diffusion and Partition Coefficients of 6-Methyl-5-hepten-2-one in Clothing
Environmental Science & Technology Letters ( IF 8.9 ) Pub Date : 2023-02-03 , DOI: 10.1021/acs.estlett.3c00024
Meixia Zhang _{1,

2} , Haimei Wang ₁ , Lihua Sun ₃ , Xuefei Yu ₃ , Jing Zhao ₃ , Jianyin Xiong ₁

Affiliation

Deep understanding of the chemical reaction and physical transport characteristics of 6-methyl-5-hepten-2-one (6-MHO) in different phases (e.g., skin, clothing) is important for modeling the indoor squalene/ozone reaction. In this study, we make the first attempt to accurately measure the physical transport parameters, i.e., the diffusion coefficient (D_m) and partition coefficient (K) of 6-MHO in different clothing (jeans, nylon, pure cotton T-shirt). A ventilated–airtight–ventilated testing procedure was designed, and relevant experiments were performed in 30 L small-scale chambers. The key parameters of 6-MHO (D_m and K) are determined by nonlinearly fitting the measured gas-phase concentration data with physical model using a hybrid optimization method. The high fitting accuracy (R² > 0.93), good replication (relative deviations of determined D_m and K less than 16% for duplicated experiments), and further sensitivity analysis demonstrate the reliability and robustness of the method. In addition, the variation of the key parameters of 6-MHO in the pure cotton T-shirt with temperature (in the range of 20–37 °C) is investigated. Results indicate that D_m increases while K decreases with increasing temperature. This study provides some of the fundamental data for characterizing the squalene/ozone reaction and should be helpful for the subsequent dermal exposure in realistic indoor environments.

中文翻译：

6-Methyl-5-hepten-2-one 在服装中扩散和分配系数的测定

深入了解 6-methyl-5-hepten-2-one (6-MHO) 在不同阶段（例如，皮肤、衣服）的化学反应和物理传输特性对于模拟室内角鲨烯/臭氧反应非常重要。在这项研究中，我们首次尝试准确测量物理传输参数，即6-MHO 在不同服装（牛仔裤、尼龙、纯棉 T 恤）中的扩散系数（ D _m）和分配系数（K ） . 设计了通风-密闭-通风测试流程，相关实验在30 L小室中进行。6-MHO 的关键参数（D _m和K) 是通过使用混合优化方法将测量的气相浓度数据与物理模型非线性拟合来确定的。拟合精度高（R ² > 0.93）、重复性好（重复实验测定的D _m和K的相对偏差小于16%）和进一步的灵敏度分析证明了该方法的可靠性和稳健性。此外，研究了纯棉 T 恤中 6-MHO 的关键参数随温度（20-37 °C 范围内）的变化。结果表明D _m增加而K随着温度的升高而降低。这项研究为表征角鲨烯/臭氧反应提供了一些基本数据，应该有助于随后在现实室内环境中的皮肤暴露。

更新日期：2023-02-03

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