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

Stefano Decesari, Simona Kovarich, Manuela Pavan, Arianna Bassan, Andrea Ciacci, David Topping

    Research output: Contribution to journalArticlepeer-review


    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 Combining double low line 104) of secondary organic aerosol (SOA) compounds were screened for their mutagenicity potential. An extensive database search showed that experimental data are available for 13ĝ€% of the compounds, while reliable predictions were obtained for 82ĝ€%. A multivariate statistical analysis of the compounds based on their physico-chemical, structural, and mechanistic properties showed that 80ĝ€% 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.

    Original languageEnglish
    Pages (from-to)2329-2340
    Number of pages12
    JournalAtmospheric Chemistry and Physics
    Issue number3
    Publication statusPublished - 16 Feb 2018


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