Physical–Chemical Coupling Model for Characterizing the Reaction of Ozone with Squalene in Realistic Indoor Environments,Environmental Science & Technology

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Physical–Chemical Coupling Model for Characterizing the Reaction of Ozone with Squalene in Realistic Indoor Environments
Environmental Science & Technology ( IF 10.8 ) Pub Date : 2021-01-19 , DOI: 10.1021/acs.est.0c06216
Meixia Zhang ₁ , Jianyin Xiong _{1,

2} , Yingjun Liu _{2,

3} , Pawel K. Misztal _{2,

4} , Allen H. Goldstein _{2,

5}

Affiliation

Squalene can react with indoor ozone to generate a series of volatile and semi-volatile organic compounds, some of which may be skin or respiratory irritants, causing adverse health effects. Better understanding of the ozone/squalene reaction and product transport characteristics is thus important. In this study, we developed a physical–chemical coupling model to describe the behavior of ozone/squalene reaction products, that is, 6-methyl-5-hepten-2-one (6-MHO) and 4-oxopentanal (4-OPA) in the gas phase and skin, by considering the chemical reaction and physical transport processes (external convection, internal diffusion, and surface uptake). Experiments without intervention were performed in a single-family house in California utilizing time- and space-resolved measurements. The key parameters in the model were extracted from 5 day data and then used to predict the behaviors in some other days. Predictions from the present model can reproduce the concentration profiles of the three compounds (ozone, 6-MHO, and 4-OPA) well (R² = 0.82–0.89), indicating high accuracy of the model. Exposure analysis shows that the total amount of 6-MHO and 4-OPA entering the blood capillaries in 4 days can reach 14.6 and 30.1 μg, respectively. The contribution of different sinks to ozone removal in the tested realistic indoor environment was also analyzed.

中文翻译：

表征真实室内环境中臭氧与角鲨烯反应的物理化学耦合模型

角鲨烯可与室内臭氧发生反应，生成一系列挥发性和半挥发性有机化合物，其中一些可能是皮肤或呼吸道刺激物，对健康产生不利影响。因此，更好地了解臭氧/角鲨烯反应和产物传输特性非常重要。在这项研究中，我们开发了一个物理化学耦合模型来描述臭氧/角鲨烯反应产物的行为，即6-甲基-5-庚二烯-2-酮（6-MHO）和4-氧戊醛（4-OPA）。），并考虑化学反应和物理传输过程（外部对流，内部扩散和表面吸收）。没有时间干预的实验是利用时间和空间分辨的测量结果在加利福尼亚州的一个单户住宅中进行的。该模型中的关键参数是从5天的数据中提取的，然后用于预测其他几天的行为。根据本模型进行的预测可以很好地再现这三种化合物（臭氧，6-MHO和4-OPA）的浓度曲线（R ² = 0.82–0.89），表明模型的高精度。暴露分析表明，在4天内进入毛细血管的6-MHO和4-OPA总量分别达到14.6和30.1μg。还分析了在经过测试的真实室内环境中不同水槽对臭氧去除的贡献。

更新日期：2021-02-02

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