Aerosol oxidative potential and reactive species predicted with a chemical kinetics model (KM-OP)
Abstract
Exposure to ambient air pollution is a major risk factor for human health yet, the physiological effects of particulate matter (PM) remain poorly understood. Oxidative stress due to excess formation of reactive oxygen species (ROS) is a leading hypothesis for the molecular mechanism behind the adverse health effects of PM. Thus, measurements of ROS production and antioxidant depletion are widely used to assess the oxidative potential (OP) of PM. Here we introduce a chemical kinetic model of oxidative potential (KM-OP) to elucidate and quantify the effects of PM on the production of ROS and the consumption of ascorbic acid (AA) and dithiothreitol (DTT). The chemical mechanism of the model is based on literature rate coefficients and a large compilation of laboratory data on the effects of transition metal ions, quinones, and organic aerosol (OA). We apply the model to field measurement data of PM composition and OP from three European cities (Grenoble, Paris, London), obtaining good correlations (R 2 > 0.75) and low model bias (< 15 %) for 4 out of 6 data sets. Previous studies found that PM may inflict damage to biomolecules in the lungs mainly via the production of hydroxyl (.OH) radicals. The antioxidant-based OP assays investigated in this study show a good correlation with modeled .OH production. We identify OA as the strongest contributor to antioxidant-based OP assays, with minor contributions from Cu and Fe ions. Cu dominates the production of hydrogen peroxide (H₂O₂), but does not substantially affect .OH production. Our model and results provide a basis for further investigation and comparison of different metrics of the potential toxicity of PM.
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BibTeX
@article{mishra2026aerosol,
title = {{Aerosol oxidative potential and reactive species predicted with a chemical kinetics model (KM-OP)}},
author = {Ashmi Mishra and Steven Lelieveld and Matteo Krüger and Steven J Campbell and Deepchandra Srivastava and Grazia Maria Lanzafame and Sophie Tomaz and Olivier Favez and Nicolas Bonnaire and Franco Lucarelli and Laurent Y Alleman and Gaëlle Uzu and Jean-Luc Jaffrezo and Gang I Chen and David C Green and Max Priestman and Anja H Tremper and Alexandre Barth and Markus Kalberer and Benjamin a Musa Bandowe and Gerhard Lammel and Ulrich Pöschl and Pourya Shahpoury and Alexandre Albinet and Thomas Berkemeier},
journal = {Atmospheric Chemistry and Physics},
year = {2026},
month = jul,
doi = {10.5194/acp-26-10605-2026},
url = {https://hal.science/hal-05739291v1},
note = {CC BY 4.0},
}
RIS
TY - JOUR
TI - Aerosol oxidative potential and reactive species predicted with a chemical kinetics model (KM-OP)
AU - Ashmi Mishra
AU - Steven Lelieveld
AU - Matteo Krüger
AU - Steven J Campbell
AU - Deepchandra Srivastava
AU - Grazia Maria Lanzafame
AU - Sophie Tomaz
AU - Olivier Favez
AU - Nicolas Bonnaire
AU - Franco Lucarelli
AU - Laurent Y Alleman
AU - Gaëlle Uzu
AU - Jean-Luc Jaffrezo
AU - Gang I Chen
AU - David C Green
AU - Max Priestman
AU - Anja H Tremper
AU - Alexandre Barth
AU - Markus Kalberer
AU - Benjamin a Musa Bandowe
AU - Gerhard Lammel
AU - Ulrich Pöschl
AU - Pourya Shahpoury
AU - Alexandre Albinet
AU - Thomas Berkemeier
PY - 2026
DA - 2026/07/29
JO - Atmospheric Chemistry and Physics
DO - 10.5194/acp-26-10605-2026
UR - https://hal.science/hal-05739291v1
AB - Exposure to ambient air pollution is a major risk factor for human health yet, the physiological effects of particulate matter (PM) remain poorly understood. Oxidative stress due to excess formation of reactive oxygen species (ROS) is a leading hypothesis for the molecular mechanism behind the adverse health effects of PM. Thus, measurements of ROS production and antioxidant depletion are widely used to assess the oxidative potential (OP) of PM. Here we introduce a chemical kinetic model of oxidative potential (KM-OP) to elucidate and quantify the effects of PM on the production of ROS and the consumption of ascorbic acid (AA) and dithiothreitol (DTT). The chemical mechanism of the model is based on literature rate coefficients and a large compilation of laboratory data on the effects of transition metal ions, quinones, and organic aerosol (OA). We apply the model to field measurement data of PM composition and OP from three European cities (Grenoble, Paris, London), obtaining good correlations (R 2 > 0.75) and low model bias (< 15 %) for 4 out of 6 data sets. Previous studies found that PM may inflict damage to biomolecules in the lungs mainly via the production of hydroxyl (.OH) radicals. The antioxidant-based OP assays investigated in this study show a good correlation with modeled .OH production. We identify OA as the strongest contributor to antioxidant-based OP assays, with minor contributions from Cu and Fe ions. Cu dominates the production of hydrogen peroxide (H₂O₂), but does not substantially affect .OH production. Our model and results provide a basis for further investigation and comparison of different metrics of the potential toxicity of PM.
SN - 1680-7316
SN - 1680-7324
ER -