Temperature dependence of the rain-gas and snow-gas partition coefficients for nearly a thousand chemicals

Pu-Fei Yang; Wan-Li Ma; Hang Xiao; Kaj M Hansen; Liang Wang; Jing-Jing Sun; Li-Yan Liu; Zi-Feng Zhang; Hong-Liang Jia; Yi-Fan Li

doi:10.1016/j.chemosphere.2024.142565

Temperature dependence of the rain-gas and snow-gas partition coefficients for nearly a thousand chemicals

Chemosphere. 2024 Aug:362:142565. doi: 10.1016/j.chemosphere.2024.142565. Epub 2024 Jun 11.

Authors

Pu-Fei Yang¹, Wan-Li Ma², Hang Xiao³, Kaj M Hansen⁴, Liang Wang⁵, Jing-Jing Sun⁶, Li-Yan Liu², Zi-Feng Zhang², Hong-Liang Jia⁶, Yi-Fan Li⁷

Affiliations

¹ International Joint Research Center for Persistent Toxic Substances (IJRC-PTS), State Key Laboratory of Urban Water Resource and Environment, Harbin Institute of Technology, Harbin, 150090, China; International Joint Research Center for Arctic Environment and Ecosystem (IJRC-AEE), Polar Academy, Harbin Institute of Technology (PA-HIT), Harbin, 150090, China; Heilongjiang Provincial Key Laboratory of Polar Environment and Ecosystem (HPKL-PEE), Harbin, 150090, China; Department of Environmental Science, Aarhus University, Roskilde, 4000, Denmark.
² International Joint Research Center for Persistent Toxic Substances (IJRC-PTS), State Key Laboratory of Urban Water Resource and Environment, Harbin Institute of Technology, Harbin, 150090, China; International Joint Research Center for Arctic Environment and Ecosystem (IJRC-AEE), Polar Academy, Harbin Institute of Technology (PA-HIT), Harbin, 150090, China; Heilongjiang Provincial Key Laboratory of Polar Environment and Ecosystem (HPKL-PEE), Harbin, 150090, China.
³ Key Laboratory of Urban Environment and Health, Ningbo Observation and Research Station, Institute of Urban Environment, Chinese Academy of Sciences, Xiamen, 361021, China; Zhejiang Key Laboratory of Urban Environmental Processes and Pollution Control, CAS Haixi Industrial Technology Innovation Center in Beilun, Ningbo, 315800, China.
⁴ Department of Environmental Science, Aarhus University, Roskilde, 4000, Denmark.
⁵ Laboratory of Marine Ecological Environment Early Warning and Monitoring, Third Institute of Oceanography, Ministry of Natural Resources, Xiamen, 361005, China.
⁶ International Joint Research Centre for Persistent Toxic Substances (IJRC-PTS), College of Environmental Science and Engineering, Dalian Maritime University, Dalian, 116026, China.
⁷ International Joint Research Center for Persistent Toxic Substances (IJRC-PTS), State Key Laboratory of Urban Water Resource and Environment, Harbin Institute of Technology, Harbin, 150090, China; International Joint Research Center for Arctic Environment and Ecosystem (IJRC-AEE), Polar Academy, Harbin Institute of Technology (PA-HIT), Harbin, 150090, China; Heilongjiang Provincial Key Laboratory of Polar Environment and Ecosystem (HPKL-PEE), Harbin, 150090, China; IJRC-PTS-NA, Toronto, ON, M2J 3N8, Canada. Electronic address: dr_li_yifan@163.com.

PMID: 38871187
DOI: 10.1016/j.chemosphere.2024.142565

Abstract

Compared to the particle-gas partition coefficients (K_PG), the rain-gas (K_RG) and snow-gas (K_SG) partition coefficients are also essential in studying the environmental behavior and fate of chemicals in the atmosphere. While the temperature dependence for the K_PG have been extensively studied, the study for K_RG and K_SG are still lacking. Adsorption coefficients between water surface-air (K_IA) and snow surface-air (K_JA), as well as partition coefficients between water-air (K_WA) and octanol-air (K_OA) are vital in calculating K_RG and K_SG. These four basic adsorption and partition coefficients are also temperature-dependent, given by the well-known two-parameters Antoine equation logK_XY = A_XY + B_XY/T, where K_XY is the adsorption or partition coefficients, A_XY and B_XY are Antoine parameters (XY stand for IA, JA, WA, and OA), and T is the temperature in Kelvin. In this study, the parameters A_XY and B_XY are calculated for 943 chemicals, and logK_XY can be estimated at any ambient temperature for these chemicals using these Antoine parameters. The results are evaluated by comparing these data with published experimental and modeled data, and the results show reasonable accuracy. Based on these coefficients, temperature-dependence of logK_RG and logK_SG is studied. It is found that both logK_RG and logK_SG are linearly related to 1/T, and Antoine parameters for logK_RG and logK_SG are also estimated. Distributions of the 943 chemicals in the atmospheric phases (gas, particle, and rain/snow), are illustrated in a Chemical Space Map. The findings reveal that, at environmental temperatures and precipitation days, the dominant state for the majority of chemicals is the gaseous phase. All the A_XY and B_XY values for logK_SG, logK_RG, and basic adsorption and partition coefficients, both modeled by this study and collected from published work, are systematically organized into an accessible dataset for public utilization.

Keywords: Adsorption coefficients; Antoine parameters; Partition coefficients; Rain-gas partition; Snow-gas partition; Temperature-dependent.

MeSH terms

Adsorption
Air Pollutants / analysis
Air Pollutants / chemistry
Atmosphere / chemistry
Environmental Monitoring / methods
Gases / chemistry
Rain* / chemistry
Snow* / chemistry
Temperature*
Water / chemistry

Substances

Gases
Air Pollutants
Water