Articles | Volume 17, issue 12
https://doi.org/10.5194/acp-17-7529-2017
© Author(s) 2017. This work is distributed under
the Creative Commons Attribution 3.0 License.
the Creative Commons Attribution 3.0 License.
https://doi.org/10.5194/acp-17-7529-2017
© Author(s) 2017. This work is distributed under
the Creative Commons Attribution 3.0 License.
the Creative Commons Attribution 3.0 License.
Research article
| 
22 Jun 2017
Research article |
| 22 Jun 2017
Uncertain Henry's law constants compromise equilibrium partitioning calculations of atmospheric oxidation products
Chen Wang
Department of Physical and Environmental Sciences, University of Toronto Scarborough, 1265 Military Trail, Toronto, ON, M1C 1A4, Canada
Tiange Yuan
Department of Physical and Environmental Sciences, University of Toronto Scarborough, 1265 Military Trail, Toronto, ON, M1C 1A4, Canada
Stephen A. Wood
Department of Physical and Environmental Sciences, University of Toronto Scarborough, 1265 Military Trail, Toronto, ON, M1C 1A4, Canada
Kai-Uwe Goss
Department of Analytical Environmental Chemistry, Centre for Environmental Research UFZ Leipzig-Halle, Permoserstraße 15, 04318 Leipzig, Germany
Institute of Chemistry, University of Halle-Wittenberg, Kurt-Mothes-Straße 2, 06120 Halle, Germany
Jingyi Li
Environmental and Water Resources Division, Zachry Department of Civil Engineering, Texas A&M University College Station, TX 77843-3136, USA
current address: School of Environmental Science and Engineering, Nanjing University of Information Science & Technology, 219 Ningliu Road, Nanjing 210044, China
Qi Ying
Environmental and Water Resources Division, Zachry Department of Civil Engineering, Texas A&M University College Station, TX 77843-3136, USA
Department of Physical and Environmental Sciences, University of Toronto Scarborough, 1265 Military Trail, Toronto, ON, M1C 1A4, Canada
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Cited
30 citations as recorded by crossref.
- A new method for the determination of Henry's law constants (air-water-partition coefficients) M. Abraham et al. 10.1016/j.fluid.2019.112300
- Atomic structures, conformers and thermodynamic properties of 32k atmospheric molecules V. Besel et al. 10.1038/s41597-023-02366-x
- Simulation of organics in the atmosphere: evaluation of EMACv2.54 with the Mainz Organic Mechanism (MOM) coupled to the ORACLE (v1.0) submodel A. Pozzer et al. 10.5194/gmd-15-2673-2022
- Measurement of Henry's law and liquid-phase loss rate constants of peroxypropionic nitric anhydride (PPN) in deionized water and in n-octanol K. Easterbrook et al. 10.5194/acp-23-311-2023
- Combining Cluster Analysis of Air Pollution and Meteorological Data with Receptor Model Results for Ambient PM2.5 and PM10 H. Jorquera & A. Villalobos 10.3390/ijerph17228455
- The effect of atmospherically relevant aminium salts on water uptake N. Hyttinen 10.5194/acp-23-13809-2023
- Evidence for the Importance of Semivolatile Organic Ammonium Salts in Ambient Particulate Matter Y. Tao & J. Murphy 10.1021/acs.est.8b03800
- Development of a protocol for the auto-generation of explicit aqueous-phase oxidation schemes of organic compounds P. Bräuer et al. 10.5194/acp-19-9209-2019
- Predicting gas–particle partitioning coefficients of atmospheric molecules with machine learning E. Lumiaro et al. 10.5194/acp-21-13227-2021
- Partitioning of Ambient Organic Gases to Inorganic Salt Solutions: Influence of Salt Identity, Ionic Strength, and pH V. Pratap et al. 10.1029/2021GL095247
- Particle Formation from Photooxidation of αpinene, Limonene, and Myrcene D. Hanson et al. 10.1021/acs.jpca.1c08427
- Impact of organic molecular structure on the estimation of atmospherically relevant physicochemical parameters G. Isaacman-VanWertz & B. Aumont 10.5194/acp-21-6541-2021
- Recent advances for estimating environmental properties for small molecules from chromatographic measurements and the solvation parameter model C. Poole & S. Atapattu 10.1016/j.chroma.2022.463682
- Estimating the saturation vapor pressures of isoprene oxidation products C<sub>5</sub>H<sub>12</sub>O<sub>6</sub> and C<sub>5</sub>H<sub>10</sub>O<sub>6</sub> using COSMO-RS T. Kurtén et al. 10.5194/acp-18-17589-2018
- Light Absorption by Cinnamaldehyde Constituents of Biomass Burning Organic Aerosol Modeled Using Time-Dependent Density Functional Theory C. Calvert & E. Schnitzler 10.1021/acsearthspacechem.2c00344
- Gas-to-Particle Partitioning of Cyclohexene- and α-Pinene-Derived Highly Oxygenated Dimers Evaluated Using COSMOtherm N. Hyttinen et al. 10.1021/acs.jpca.0c11328
- The search for sparse data in molecular datasets: Application of active learning to identify extremely low volatile organic compounds V. Besel et al. 10.1016/j.jaerosci.2024.106375
- Aging of α-Pinene Secondary Organic Aerosol by Hydroxyl Radicals in the Aqueous Phase: Kinetics and Products B. Witkowski et al. 10.1021/acs.est.2c07630
- Measurement of Henry's law constants of ethyl nitrate in deionized water, synthetic sea salt solutions, and n-octanol K. Easterbrook et al. 10.1016/j.chemosphere.2023.140482
- Determining the Role of Acidity, Fate and Formation of IEPOX-Derived SOA in CMAQ P. Vasilakos et al. 10.3390/atmos12060707
- The effect of descriptor database selection on the physicochemical characterization and prediction of water-air, octanol-air and octanol-water partition constants using the solvation parameter model C. Poole 10.1016/j.chroma.2023.464213
- pH Dependence of the OH Reactivity of Organic Acids in the Aqueous Phase J. Amorim et al. 10.1021/acs.est.0c03331
- Comparison of saturation vapor pressures of <i>α</i>-pinene + O<sub>3</sub> oxidation products derived from COSMO-RS computations and thermal desorption experiments N. Hyttinen et al. 10.5194/acp-22-1195-2022
- Compilation of Henry's law constants (version 5.0.0) for water as solvent R. Sander 10.5194/acp-23-10901-2023
- Multiphase Oxidation of Sulfur Dioxide in Aerosol Particles: Implications for Sulfate Formation in Polluted Environments T. Liu et al. 10.1021/acs.est.0c06496
- Henry’s Law Constants and Indoor Partitioning of Microbial Volatile Organic Compounds S. Wu et al. 10.1021/acs.est.1c07882
- Surface reservoirs dominate dynamic gas-surface partitioning of many indoor air constituents C. Wang et al. 10.1126/sciadv.aay8973
- Molecular Dynamics Simulation Prediction of the Partitioning Constants (KH, Kiw, Kia) of 82 Legacy and Emerging Organic Contaminants at the Water–Air Interface A. Lemay et al. 10.1021/acs.est.3c00267
- Data‐Driven Compound Identification in Atmospheric Mass Spectrometry H. Sandström et al. 10.1002/advs.202306235
- Prediction of Henry's law constants of CO2 in imidazole ionic liquids using machine learning methods based on empirical descriptors T. Wu et al. 10.1007/s11696-020-01415-8
29 citations as recorded by crossref.
- A new method for the determination of Henry's law constants (air-water-partition coefficients) M. Abraham et al. 10.1016/j.fluid.2019.112300
- Atomic structures, conformers and thermodynamic properties of 32k atmospheric molecules V. Besel et al. 10.1038/s41597-023-02366-x
- Simulation of organics in the atmosphere: evaluation of EMACv2.54 with the Mainz Organic Mechanism (MOM) coupled to the ORACLE (v1.0) submodel A. Pozzer et al. 10.5194/gmd-15-2673-2022
- Measurement of Henry's law and liquid-phase loss rate constants of peroxypropionic nitric anhydride (PPN) in deionized water and in n-octanol K. Easterbrook et al. 10.5194/acp-23-311-2023
- Combining Cluster Analysis of Air Pollution and Meteorological Data with Receptor Model Results for Ambient PM2.5 and PM10 H. Jorquera & A. Villalobos 10.3390/ijerph17228455
- The effect of atmospherically relevant aminium salts on water uptake N. Hyttinen 10.5194/acp-23-13809-2023
- Evidence for the Importance of Semivolatile Organic Ammonium Salts in Ambient Particulate Matter Y. Tao & J. Murphy 10.1021/acs.est.8b03800
- Development of a protocol for the auto-generation of explicit aqueous-phase oxidation schemes of organic compounds P. Bräuer et al. 10.5194/acp-19-9209-2019
- Predicting gas–particle partitioning coefficients of atmospheric molecules with machine learning E. Lumiaro et al. 10.5194/acp-21-13227-2021
- Partitioning of Ambient Organic Gases to Inorganic Salt Solutions: Influence of Salt Identity, Ionic Strength, and pH V. Pratap et al. 10.1029/2021GL095247
- Particle Formation from Photooxidation of αpinene, Limonene, and Myrcene D. Hanson et al. 10.1021/acs.jpca.1c08427
- Impact of organic molecular structure on the estimation of atmospherically relevant physicochemical parameters G. Isaacman-VanWertz & B. Aumont 10.5194/acp-21-6541-2021
- Recent advances for estimating environmental properties for small molecules from chromatographic measurements and the solvation parameter model C. Poole & S. Atapattu 10.1016/j.chroma.2022.463682
- Estimating the saturation vapor pressures of isoprene oxidation products C<sub>5</sub>H<sub>12</sub>O<sub>6</sub> and C<sub>5</sub>H<sub>10</sub>O<sub>6</sub> using COSMO-RS T. Kurtén et al. 10.5194/acp-18-17589-2018
- Light Absorption by Cinnamaldehyde Constituents of Biomass Burning Organic Aerosol Modeled Using Time-Dependent Density Functional Theory C. Calvert & E. Schnitzler 10.1021/acsearthspacechem.2c00344
- Gas-to-Particle Partitioning of Cyclohexene- and α-Pinene-Derived Highly Oxygenated Dimers Evaluated Using COSMOtherm N. Hyttinen et al. 10.1021/acs.jpca.0c11328
- The search for sparse data in molecular datasets: Application of active learning to identify extremely low volatile organic compounds V. Besel et al. 10.1016/j.jaerosci.2024.106375
- Aging of α-Pinene Secondary Organic Aerosol by Hydroxyl Radicals in the Aqueous Phase: Kinetics and Products B. Witkowski et al. 10.1021/acs.est.2c07630
- Measurement of Henry's law constants of ethyl nitrate in deionized water, synthetic sea salt solutions, and n-octanol K. Easterbrook et al. 10.1016/j.chemosphere.2023.140482
- Determining the Role of Acidity, Fate and Formation of IEPOX-Derived SOA in CMAQ P. Vasilakos et al. 10.3390/atmos12060707
- The effect of descriptor database selection on the physicochemical characterization and prediction of water-air, octanol-air and octanol-water partition constants using the solvation parameter model C. Poole 10.1016/j.chroma.2023.464213
- pH Dependence of the OH Reactivity of Organic Acids in the Aqueous Phase J. Amorim et al. 10.1021/acs.est.0c03331
- Comparison of saturation vapor pressures of <i>α</i>-pinene + O<sub>3</sub> oxidation products derived from COSMO-RS computations and thermal desorption experiments N. Hyttinen et al. 10.5194/acp-22-1195-2022
- Compilation of Henry's law constants (version 5.0.0) for water as solvent R. Sander 10.5194/acp-23-10901-2023
- Multiphase Oxidation of Sulfur Dioxide in Aerosol Particles: Implications for Sulfate Formation in Polluted Environments T. Liu et al. 10.1021/acs.est.0c06496
- Henry’s Law Constants and Indoor Partitioning of Microbial Volatile Organic Compounds S. Wu et al. 10.1021/acs.est.1c07882
- Surface reservoirs dominate dynamic gas-surface partitioning of many indoor air constituents C. Wang et al. 10.1126/sciadv.aay8973
- Molecular Dynamics Simulation Prediction of the Partitioning Constants (KH, Kiw, Kia) of 82 Legacy and Emerging Organic Contaminants at the Water–Air Interface A. Lemay et al. 10.1021/acs.est.3c00267
- Data‐Driven Compound Identification in Atmospheric Mass Spectrometry H. Sandström et al. 10.1002/advs.202306235
Latest update: 22 Apr 2024
Short summary
Three property prediction methods are used to predict equilibrium partitioning coefficients for a set of 3414 compounds implicated in secondary organic aerosol formation. Partitioning from the gas phase to water is found to be much more uncertain than estimates of partitioning into the organic matter of aerosol. This uncertainty matters, as phase distribution is very different depending on which prediction method is applied.
Three property prediction methods are used to predict equilibrium partitioning coefficients for...
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