Articles | Volume 13, issue 23
https://doi.org/10.5194/acp-13-11625-2013
© Author(s) 2013. 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-13-11625-2013
© Author(s) 2013. This work is distributed under
the Creative Commons Attribution 3.0 License.
the Creative Commons Attribution 3.0 License.
Structure–activity relationship for the estimation of OH-oxidation rate constants of carbonyl compounds in the aqueous phase
J.-F. Doussin
Laboratoire Interuniversitaire des Systèmes Atmosphériques (LISA), CNRS UMR7583, Université Paris-Est Créteil et Université Paris Diderot, Institut Pierre Simon Laplace (IPSL), Créteil, France
University of Colorado, CIRES, Boulder, CO 80309, USA
A. Monod
Aix-Marseille Université, CNRS, LCE FRE 3416, 13331, Marseille, France
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Cited
64 citations as recorded by crossref.
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- Chemical transformation of a long-chain alkyl organosulfate via heterogeneous OH oxidation: a case study of sodium dodecyl sulfate S. Madeleine Ng et al. 10.1039/D2EA00026A
- Beyond the formation: unveiling the atmospheric transformation of organosulfatesviaheterogeneous OH oxidation S. Ng & M. Chan 10.1039/D3CC03700B
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- Deactivating Effect of Hydroxyl Radicals Reactivity by Sulfate and Sulfite Functional Groups in Aqueous Phase─Atmospheric Implications for Small Organosulfur Compounds D. Lai et al. 10.1021/acsestair.4c00033
- Competition kinetics of OH radical reactions with oxygenated organic compounds in aqueous solution: rate constants and internal optical absorption effects T. Schaefer & H. Herrmann 10.1039/C7CP08571K
- Interfacial Dimerization by Organic Radical Reactions during Heterogeneous Oxidative Aging of Oxygenated Organic Aerosols Z. Zhao et al. 10.1021/acs.jpca.9b10779
- Development of Predictive Models for the Degradation of Halogenated Disinfection Byproducts during the UV/H2O2Advanced Oxidation Process Y. Chuang et al. 10.1021/acs.est.6b03560
- OH Radical Oxidation of Organosulfates in the Atmospheric Aqueous Phase D. Gweme & S. Styler 10.1021/acs.jpca.4c02877
- Aqueous-phase oligomerization of methyl vinyl ketone through photooxidation – Part 2: Development of the chemical mechanism and atmospheric implications B. Ervens et al. 10.5194/acp-15-9109-2015
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- Aqueous OH kinetics of saturated C6–C10 dicarboxylic acids under acidic and basic conditions between 283 and 318 K; new structure-activity relationship parameters B. Witkowski et al. 10.1016/j.atmosenv.2021.118761
- Rapid Aqueous-Phase Photooxidation of Dimers in the α-Pinene Secondary Organic Aerosol R. Zhao et al. 10.1021/acs.estlett.7b00148
- Energetics of the OH radical H-abstraction reactions from simple aldehydes and their geminal diol forms Z. Salta et al. 10.1007/s00894-024-06058-0
- Photochemical Kinetics of Pyruvic Acid in Aqueous Solution A. Reed Harris et al. 10.1021/jp502186q
- T- and pH-Dependent Kinetics of the Reactions of ·OH(aq) with Glutaric and Adipic Acid for Atmospheric Aqueous-Phase Chemistry L. Wen et al. 10.1021/acsearthspacechem.1c00163
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- 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
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- Rate constants of hydroxyl radical oxidation of polychlorinated biphenyls in the gas phase: A single−descriptor based QSAR and DFT study Z. Yang et al. 10.1016/j.envpol.2015.12.044
- Development of a QSAR model for predicting aqueous reaction rate constants of organic chemicals with hydroxyl radicals X. Luo et al. 10.1039/C6EM00707D
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- Modeling the partitioning of organic chemical species in cloud phases with CLEPS (1.1) C. Rose et al. 10.5194/acp-18-2225-2018
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- T- and pH-dependent OH radical reaction kinetics with glycine, alanine, serine, and threonine in the aqueous phase L. Wen et al. 10.1039/D1CP05186E
- Mass Transport of Gases across the Air–Water Interface: Implications for Aldehyde Emissions in the Uinta Basin, Utah, USA M. Mansfield 10.3390/atmos11101057
- Kinetic and Theoretical Study of the Atmospheric Aqueous-Phase Reactions of OH Radicals with Methoxyphenolic Compounds L. He et al. 10.1021/acs.jpca.9b05696
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- Reversible Hydration of α-Dicarbonyl Compounds from Ab Initio Metadynamics Simulations: Comparison between Pyruvic and Glyoxylic Acids in Aqueous Solutions R. Pollet & W. Chin 10.1021/acs.jpcb.0c09748
- Oxygenated VOCs, aqueous chemistry, and potential impacts on residential indoor air composition S. Duncan et al. 10.1111/ina.12422
- Ubiquitous atmospheric production of organic acids mediated by cloud droplets B. Franco et al. 10.1038/s41586-021-03462-x
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- Shedding light on “Black Box” machine learning models for predicting the reactivity of HO radicals toward organic compounds S. Zhong et al. 10.1016/j.cej.2020.126627
- On the importance of atmospheric loss of organic nitrates by aqueous-phase ●OH oxidation J. González-Sánchez et al. 10.5194/acp-21-4915-2021
- Predicting reaction rate constants of organic compounds with oxidants in the atmospheric aqueous-phase through multi-task learning L. Gu & Z. Chen 10.1016/j.atmosenv.2024.120775
- pH- and Temperature-Dependent Kinetics of the Oxidation Reactions of OH with Succinic and Pimelic Acid in Aqueous Solution T. Schaefer et al. 10.3390/atmos11040320
- Prebiotic photoredox synthesis from carbon dioxide and sulfite Z. Liu et al. 10.1038/s41557-021-00789-w
- Analyzing the characteristics of degraded glucomannan of <i>Amorphophallus oncophyllus</i> using hydrogen peroxide and ultrasonication D. Wardhani et al. 10.3934/agrfood.2023031
- Indoor partitioning and potential thirdhand exposure to carbonyl flavoring agents added in e-cigarettes and hookah tobacco S. Wu et al. 10.1039/D2EM00365A
- Out of Thin Air? Catalytic Oxidation of Trace Aqueous Aldehydes with Ambient Dissolved Oxygen E. Kim et al. 10.1021/acs.est.2c00192
- Kinetic Study of OH Radical Reactions with Cyclopentenone Derivatives P. Rutto et al. 10.1021/acs.jpca.4c04060
- Multiphase Chemistry of Glyoxal: Revised Kinetics of the Alkyl Radical Reaction with Molecular Oxygen and the Reaction of Glyoxal with OH, NO3, and SO4– in Aqueous Solution T. Schaefer et al. 10.1021/es505860s
- Stochastic methods for aerosol chemistry: a compact molecular description of functionalization and fragmentation in the heterogeneous oxidation of squalane aerosol by OH radicals A. Wiegel et al. 10.1039/C4CP04927F
- CLEPS 1.0: A new protocol for cloud aqueous phase oxidation of VOC mechanisms C. Mouchel-Vallon et al. 10.5194/gmd-10-1339-2017
- Aqueous oxidation of green leaf volatiles by hydroxyl radical as a source of SOA: Kinetics and SOA yields N. Richards-Henderson et al. 10.1016/j.atmosenv.2014.06.026
- Green Leaf Volatiles in the Atmosphere—Properties, Transformation, and Significance K. Sarang et al. 10.3390/atmos12121655
- Phase State and Relative Humidity Regulate the Heterogeneous Oxidation Kinetics and Pathways of Organic-Inorganic Mixed Aerosols C. Shen et al. 10.1021/acs.est.2c04670
- Tropospheric Aqueous-Phase Oxidation of Isoprene-Derived Dihydroxycarbonyl Compounds T. Otto et al. 10.1021/acs.jpca.7b05879
- 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
- OH-Radical Oxidation of Surface-Active cis-Pinonic Acid at the Air–Water Interface S. Enami & Y. Sakamoto 10.1021/acs.jpca.6b01261
- Methylglyoxal Uptake Coefficients on Aqueous Aerosol Surfaces D. De Haan et al. 10.1021/acs.jpca.8b00533
- Tropospheric Aqueous-Phase Chemistry: Kinetics, Mechanisms, and Its Coupling to a Changing Gas Phase H. Herrmann et al. 10.1021/cr500447k
- Direct photolysis of carbonyl compounds dissolved in cloud and fog~droplets S. Epstein et al. 10.5194/acp-13-9461-2013
- Aerosol Fragmentation Driven by Coupling of Acid–Base and Free-Radical Chemistry in the Heterogeneous Oxidation of Aqueous Citric Acid by OH Radicals M. Liu et al. 10.1021/acs.jpca.7b04892
62 citations as recorded by crossref.
- Kinetics of Limonene Secondary Organic Aerosol Oxidation in the Aqueous Phase B. Witkowski et al. 10.1021/acs.est.8b02516
- Aqueous-Phase Oxidation of Terpene-Derived Acids by Atmospherically Relevant Radicals T. Otto et al. 10.1021/acs.jpca.8b08922
- Compositional evolution of particle-phase reaction products and water in the heterogeneous OH oxidation of model aqueous organic aerosols M. Chim et al. 10.5194/acp-17-14415-2017
- Biocatalytic oxidation of fatty alcohols into aldehydes for the flavors and fragrances industry D. Ribeaucourt et al. 10.1016/j.biotechadv.2021.107787
- Chemical transformation of a long-chain alkyl organosulfate via heterogeneous OH oxidation: a case study of sodium dodecyl sulfate S. Madeleine Ng et al. 10.1039/D2EA00026A
- Beyond the formation: unveiling the atmospheric transformation of organosulfatesviaheterogeneous OH oxidation S. Ng & M. Chan 10.1039/D3CC03700B
- Temperature- and pH- Dependent OH Radical Reaction Kinetics of Tartaric and Mucic Acids in the Aqueous Phase D. Yang et al. 10.1021/acs.jpca.2c03044
- Deactivating Effect of Hydroxyl Radicals Reactivity by Sulfate and Sulfite Functional Groups in Aqueous Phase─Atmospheric Implications for Small Organosulfur Compounds D. Lai et al. 10.1021/acsestair.4c00033
- Competition kinetics of OH radical reactions with oxygenated organic compounds in aqueous solution: rate constants and internal optical absorption effects T. Schaefer & H. Herrmann 10.1039/C7CP08571K
- Interfacial Dimerization by Organic Radical Reactions during Heterogeneous Oxidative Aging of Oxygenated Organic Aerosols Z. Zhao et al. 10.1021/acs.jpca.9b10779
- Development of Predictive Models for the Degradation of Halogenated Disinfection Byproducts during the UV/H2O2Advanced Oxidation Process Y. Chuang et al. 10.1021/acs.est.6b03560
- OH Radical Oxidation of Organosulfates in the Atmospheric Aqueous Phase D. Gweme & S. Styler 10.1021/acs.jpca.4c02877
- Aqueous-phase oligomerization of methyl vinyl ketone through photooxidation – Part 2: Development of the chemical mechanism and atmospheric implications B. Ervens et al. 10.5194/acp-15-9109-2015
- Secondary aerosol formation from dimethyl sulfide – improved mechanistic understanding based on smog chamber experiments and modelling R. Wollesen de Jonge et al. 10.5194/acp-21-9955-2021
- Aqueous OH kinetics of saturated C6–C10 dicarboxylic acids under acidic and basic conditions between 283 and 318 K; new structure-activity relationship parameters B. Witkowski et al. 10.1016/j.atmosenv.2021.118761
- Rapid Aqueous-Phase Photooxidation of Dimers in the α-Pinene Secondary Organic Aerosol R. Zhao et al. 10.1021/acs.estlett.7b00148
- Energetics of the OH radical H-abstraction reactions from simple aldehydes and their geminal diol forms Z. Salta et al. 10.1007/s00894-024-06058-0
- Photochemical Kinetics of Pyruvic Acid in Aqueous Solution A. Reed Harris et al. 10.1021/jp502186q
- T- and pH-Dependent Kinetics of the Reactions of ·OH(aq) with Glutaric and Adipic Acid for Atmospheric Aqueous-Phase Chemistry L. Wen et al. 10.1021/acsearthspacechem.1c00163
- cis-Pinonic Acid Oxidation by Hydroxyl Radicals in the Aqueous Phase under Acidic and Basic Conditions: Kinetics and Mechanism B. Witkowski & T. Gierczak 10.1021/acs.est.7b02427
- A new source of methylglyoxal in the aqueous phase M. Rodigast et al. 10.5194/acp-16-2689-2016
- Oxidation of low-molecular-weight organic compounds in cloud droplets: development of the Jülich Aqueous-phase Mechanism of Organic Chemistry (JAMOC) in CAABA/MECCA (version 4.5.0) S. Rosanka et al. 10.5194/gmd-14-4103-2021
- 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
- Modeling the Processing of Aerosol and Trace Gases in Clouds and Fogs B. Ervens 10.1021/cr5005887
- Rate constants of hydroxyl radical oxidation of polychlorinated biphenyls in the gas phase: A single−descriptor based QSAR and DFT study Z. Yang et al. 10.1016/j.envpol.2015.12.044
- Development of a QSAR model for predicting aqueous reaction rate constants of organic chemicals with hydroxyl radicals X. Luo et al. 10.1039/C6EM00707D
- Effect of Ammonium Salts on the Decarboxylation of Oxaloacetic Acid in Atmospheric Particles A. Klodt et al. 10.1021/acsearthspacechem.1c00025
- Temperature-dependent aqueous OH kinetics of C2–C10 linear and terpenoid alcohols and diols: new rate coefficients, structure–activity relationship, and atmospheric lifetimes B. Witkowski et al. 10.5194/acp-24-663-2024
- Aerosol Fragmentation Driven by Coupling of Acid–Base and Free-Radical Chemistry in the Heterogeneous Oxidation of Aqueous Citric Acid by OH Radicals M. Liu et al. 10.1021/acs.jpca.7b04892
- Modeling the partitioning of organic chemical species in cloud phases with CLEPS (1.1) C. Rose et al. 10.5194/acp-18-2225-2018
- Box Model Intercomparison of Cloud Chemistry M. Barth et al. 10.1029/2021JD035486
- Assessing the efficiency of water-soluble organic compound biodegradation in clouds under various environmental conditions L. Pailler et al. 10.1039/D2EA00153E
- Temperature-Dependent Oxidation of Hydroxylated Aldehydes by •OH, SO4•–, and NO3• Radicals in the Atmospheric Aqueous Phase M. Mekic et al. 10.1021/acs.jpca.3c00700
- T- and pH-dependent OH radical reaction kinetics with glycine, alanine, serine, and threonine in the aqueous phase L. Wen et al. 10.1039/D1CP05186E
- Mass Transport of Gases across the Air–Water Interface: Implications for Aldehyde Emissions in the Uinta Basin, Utah, USA M. Mansfield 10.3390/atmos11101057
- Kinetic and Theoretical Study of the Atmospheric Aqueous-Phase Reactions of OH Radicals with Methoxyphenolic Compounds L. He et al. 10.1021/acs.jpca.9b05696
- The role of humic-like substances as atmospheric surfactants in the formation of summer-heavy rainfall in downtown Tokyo T. Sugo et al. 10.1016/j.cacint.2020.100022
- Kinetics, Mechanism, and Secondary Organic Aerosol Yield of Aqueous Phase Photo-oxidation of α-Pinene Oxidation Products D. Aljawhary et al. 10.1021/acs.jpca.5b06237
- Reversible Hydration of α-Dicarbonyl Compounds from Ab Initio Metadynamics Simulations: Comparison between Pyruvic and Glyoxylic Acids in Aqueous Solutions R. Pollet & W. Chin 10.1021/acs.jpcb.0c09748
- Oxygenated VOCs, aqueous chemistry, and potential impacts on residential indoor air composition S. Duncan et al. 10.1111/ina.12422
- Ubiquitous atmospheric production of organic acids mediated by cloud droplets B. Franco et al. 10.1038/s41586-021-03462-x
- Aqueous-Phase Oxidation of cis-β-Isoprene Epoxydiol by Hydroxyl Radicals and Its Impact on Atmospheric Isoprene Processing T. Otto et al. 10.1021/acs.jpca.9b08836
- Shedding light on “Black Box” machine learning models for predicting the reactivity of HO radicals toward organic compounds S. Zhong et al. 10.1016/j.cej.2020.126627
- On the importance of atmospheric loss of organic nitrates by aqueous-phase ●OH oxidation J. González-Sánchez et al. 10.5194/acp-21-4915-2021
- Predicting reaction rate constants of organic compounds with oxidants in the atmospheric aqueous-phase through multi-task learning L. Gu & Z. Chen 10.1016/j.atmosenv.2024.120775
- pH- and Temperature-Dependent Kinetics of the Oxidation Reactions of OH with Succinic and Pimelic Acid in Aqueous Solution T. Schaefer et al. 10.3390/atmos11040320
- Prebiotic photoredox synthesis from carbon dioxide and sulfite Z. Liu et al. 10.1038/s41557-021-00789-w
- Analyzing the characteristics of degraded glucomannan of <i>Amorphophallus oncophyllus</i> using hydrogen peroxide and ultrasonication D. Wardhani et al. 10.3934/agrfood.2023031
- Indoor partitioning and potential thirdhand exposure to carbonyl flavoring agents added in e-cigarettes and hookah tobacco S. Wu et al. 10.1039/D2EM00365A
- Out of Thin Air? Catalytic Oxidation of Trace Aqueous Aldehydes with Ambient Dissolved Oxygen E. Kim et al. 10.1021/acs.est.2c00192
- Kinetic Study of OH Radical Reactions with Cyclopentenone Derivatives P. Rutto et al. 10.1021/acs.jpca.4c04060
- Multiphase Chemistry of Glyoxal: Revised Kinetics of the Alkyl Radical Reaction with Molecular Oxygen and the Reaction of Glyoxal with OH, NO3, and SO4– in Aqueous Solution T. Schaefer et al. 10.1021/es505860s
- Stochastic methods for aerosol chemistry: a compact molecular description of functionalization and fragmentation in the heterogeneous oxidation of squalane aerosol by OH radicals A. Wiegel et al. 10.1039/C4CP04927F
- CLEPS 1.0: A new protocol for cloud aqueous phase oxidation of VOC mechanisms C. Mouchel-Vallon et al. 10.5194/gmd-10-1339-2017
- Aqueous oxidation of green leaf volatiles by hydroxyl radical as a source of SOA: Kinetics and SOA yields N. Richards-Henderson et al. 10.1016/j.atmosenv.2014.06.026
- Green Leaf Volatiles in the Atmosphere—Properties, Transformation, and Significance K. Sarang et al. 10.3390/atmos12121655
- Phase State and Relative Humidity Regulate the Heterogeneous Oxidation Kinetics and Pathways of Organic-Inorganic Mixed Aerosols C. Shen et al. 10.1021/acs.est.2c04670
- Tropospheric Aqueous-Phase Oxidation of Isoprene-Derived Dihydroxycarbonyl Compounds T. Otto et al. 10.1021/acs.jpca.7b05879
- 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
- OH-Radical Oxidation of Surface-Active cis-Pinonic Acid at the Air–Water Interface S. Enami & Y. Sakamoto 10.1021/acs.jpca.6b01261
- Methylglyoxal Uptake Coefficients on Aqueous Aerosol Surfaces D. De Haan et al. 10.1021/acs.jpca.8b00533
- Tropospheric Aqueous-Phase Chemistry: Kinetics, Mechanisms, and Its Coupling to a Changing Gas Phase H. Herrmann et al. 10.1021/cr500447k
2 citations as recorded by crossref.
- Direct photolysis of carbonyl compounds dissolved in cloud and fog~droplets S. Epstein et al. 10.5194/acp-13-9461-2013
- Aerosol Fragmentation Driven by Coupling of Acid–Base and Free-Radical Chemistry in the Heterogeneous Oxidation of Aqueous Citric Acid by OH Radicals M. Liu et al. 10.1021/acs.jpca.7b04892
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