Application of (quantitative) structure–activity relationship models for screening of sea-dumped munition and related chemicals detected in environmental samples
Barbosa, J.; Janssen, C.; Lee, H.; Han, T.; Park, J.; Asselman, J. (2025). Application of (quantitative) structure–activity relationship models for screening of sea-dumped munition and related chemicals detected in environmental samples. Environ. Toxicol. Chem. Accepted. https://dx.doi.org/10.1093/etojnl/vgaf232
In: Environmental Toxicology and Chemistry. Setac Press: New York. ISSN 0730-7268; e-ISSN 1552-8618, more
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munition dumpsites, in silico, (quantitative) structure–activity relationship, (Q)SAR models |
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- Barbosa, J., more
- Janssen, C., more
- Lee, H.
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| Abstract |
Following World Wars I and II, extensive dumping of conventional and chemical munitions in the marine environment has left a lasting impact on coastal areas, particularly those directly involved in the conflicts. Over the decades, corrosion of munition shells has resulted in the release and subsequent detection of a range of hazardous chemicals in environmental samples. These include conventional explosives and related compounds (E&RC), as well as chemical warfare agents and related compounds (CWA&RC). Despite this legacy, significant data gaps persist concerning the persistence, bioaccumulation, and toxicity of these chemicals to human and environmental health. In this study, we applied an updated and expanded suite of (quantitative) structure–activity relationship, or (Q)SAR, tools—Ecological Structure–Activity Relationships Program Version 2.2, Estimation Program Interface Suite Version 4.11, and Organisation for Economic Co-operation and Development (Q)SAR Toolbox Version 4.5—to comprehensively and simultaneously screen and prioritize a broad range of E&RC and CWA&RC detected in environmental samples from global munition dumpsites. To our knowledge, this is the first application of this combined, up-to-date toolchain to field-detected munition compounds. Our results demonstrate that (Q)SAR models can generate conservative estimations useful for the prioritization of munition-related chemicals for further investigation, although the reliability for specific endpoints may vary by the available empirical data. We underline that trinitrotoluene and its metabolites, followed by tetryl and picric acid (all E&RC), require urgent monitoring in the environment and seafood, alongside defined human health safety thresholds in key exposure sources. In addition, sulfur mustard, arsenical CWA, and their metabolites should be prioritized for targeted human health and long-term environmental studies. This comprehensive screening approach addresses long-standing data gaps, providing a valuable framework for decision makers engaged in the management and remediation of munition dumpsites. |
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