Application of (Q)SAR models for screening of sea-dumped munition and related chemicals detected in environmental samples

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 chemicals (E&RC), as well as chemical warfare agents and related chemicals (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 updated and expanded suite of (Q)SAR tools—ECOSAR v2.2, EPI Suite v4.11, and OECD (Q)SAR Toolbox v4.5—to comprehensively and simultaneously screen and prioritize a broad range of both E&RC and CWA&RC chemicals 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 depending on the available empirical data. We underline that TNT 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, arsenicals CWA, and their metabolites should be prioritized for targeted human health and long-term environmental studies. This comprehensive screening approach addresses longstanding data gaps, providing a valuable framework for decision-makers engaged in the management and remediation of munition dumpsites.