Modeling the time-dependent concentrations of primary and secondary reaction products of ozone with squalene in a university classroom

Xiong, Jianyin; He, Zhangcan; Tang, Xiaochen; Misztal, Pawel K.; Goldstein, Allen H.. 2019 Modeling the time-dependent concentrations of primary and secondary reaction products of ozone with squalene in a university classroom. Environmental Science & Technology, 53 (14). 8262-8270. 10.1021/acs.est.9b02302

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Official URL: http://dx.doi.org/10.1021/acs.est.9b02302

Abstract/Summary

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.

Item Type:	Publication - Article
Digital Object Identifier (DOI):	10.1021/acs.est.9b02302
UKCEH and CEH Sections/Science Areas:	Atmospheric Chemistry and Effects (Science Area 2017-)
ISSN:	0013-936X
NORA Subject Terms:	Atmospheric Sciences
Date made live:	29 Jul 2019 10:32 +0 (UTC)
URI:	https://nora.nerc.ac.uk/id/eprint/524546

Item Type:

Publication - Article

Digital Object Identifier (DOI):

10.1021/acs.est.9b02302

UKCEH and CEH Sections/Science Areas:

Atmospheric Chemistry and Effects (Science Area 2017-)

ISSN:

0013-936X

NORA Subject Terms:

Atmospheric Sciences

Date made live:

29 Jul 2019 10:32 +0 (UTC)