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Volume 18, issue 3
Atmos. Chem. Phys., 18, 2329–2340, 2018
https://doi.org/10.5194/acp-18-2329-2018
© Author(s) 2018. This work is distributed under
the Creative Commons Attribution 4.0 License.
Atmos. Chem. Phys., 18, 2329–2340, 2018
https://doi.org/10.5194/acp-18-2329-2018
© Author(s) 2018. This work is distributed under
the Creative Commons Attribution 4.0 License.

Research article 16 Feb 2018

Research article | 16 Feb 2018

Evaluating the mutagenic potential of aerosol organic compounds using informatics-based screening

Stefano Decesari1, Simona Kovarich2, Manuela Pavan2, Arianna Bassan2, Andrea Ciacci2, and David Topping3,4 Stefano Decesari et al.
  • 1Institute of Atmospheric Sciences and Climate, National Research Council of Italy (ISAC-CNR), 40121, Bologna, Italy
  • 2S-IN Soluzioni Informatiche Srl, 36100, Vicenza, Italy
  • 3School of Earth, Atmospheric and Environmental Sciences, The University of Manchester, M13 9PL, UK
  • 4National Centre for Atmospheric Science, The University of Manchester, M13 9PL, UK

Abstract. Whilst general policy objectives to reduce airborne particulate matter (PM) health effects are to reduce exposure to PM as a whole, emerging evidence suggests that more detailed metrics associating impacts with different aerosol components might be needed. Since it is impossible to conduct toxicological screening on all possible molecular species expected to occur in aerosol, in this study we perform a proof-of-concept evaluation on the information retrieved from in silico toxicological predictions, in which a subset (N = 104) of secondary organic aerosol (SOA) compounds were screened for their mutagenicity potential. An extensive database search showed that experimental data are available for 13 % of the compounds, while reliable predictions were obtained for 82 %. A multivariate statistical analysis of the compounds based on their physico-chemical, structural, and mechanistic properties showed that 80 % of the compounds predicted as mutagenic were grouped into six clusters, three of which (five-membered lactones from monoterpene oxidation, oxygenated multifunctional compounds from substituted benzene oxidation, and hydroperoxides from several precursors) represent new candidate groups of compounds for future toxicological screenings. These results demonstrate that coupling model-generated compositions to in silico toxicological screening might enable more comprehensive exploration of the mutagenic potential of specific SOA components.

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Particulate matter (PM) chemical composition includes thousands of individual organic compounds that have never been tested for their toxicological potential. Computational (in silico) screenings represent a promising approach to identify new target compounds for more in-depth toxicological analyses. We provide here a proof-of-concept evaluation based on ca. 100 aerosol organic compounds. Reliable toxicological predictions were obtained for more than 80 % of them.
Particulate matter (PM) chemical composition includes thousands of individual organic compounds...
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