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Modeling the Time-Dependent Concentrations of Primary and Secondary Reaction Products of Ozone with Squalene in a University Classroom.

J. Xiong,Z. He,Xiaochen Tang,P. Misztal,A. Goldstein

Published 2019 in Environmental Science and Technology

ABSTRACT

Volatile organic chemicals are produced from reactions of ozone with squalene in human skin oil. Both primary and secondary reaction products, i.e., 6-methyl-5-hepten-2-one (6-MHO) and 4-oxopentanal (4-OPA), have been reported in indoor occupied spaces. However, the abundance of these products indoors is a function of many variables, including the amount of ozone and occupants present as well as indoor removal processes. In this study, we develop a time-dependent kinetic model describing the behavior of ozone/squalene reaction products indoors, including the reaction process and physical adsorption process of products on indoor surfaces. The key parameters in the model were obtained by fitting time-resolved concentrations of 6-MHO, 4-OPA, and ozone in a university classroom on 1 day with multiple class sessions. The model predictions were subsequently tested against observations from four additional measurement days in the same classroom. Model predictions and experimental data agreed well ( R2 = 0.87-0.92) for all test days, including ∼7 class sessions covering a range of occupants (10-70) and ozone concentrations (0.09-32 ppb), demonstrating the effectiveness of the model. Accounting for surface uptake of 6-MHO and 4-OPA significantly improved model predictions ( R2 = 0.52-0.76 without surface uptake), reflecting the importance of including surface interactions to quantitatively represent product behavior in indoor environments.

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