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

IF 2.8 4区环境科学与生态学 Q2 ENVIRONMENTAL SCIENCES

Environmental Toxicology and Chemistry Pub Date : 2025-09-18 DOI:10.1093/etojnl/vgaf232

João Barbosa, Colin R Janssen, Hojun Lee, Taejun Han, Jihae Park, Jana Asselman

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引用次数: 0

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 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.

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应用(Q)SAR模型筛选在环境样品中检测到的海倾弹药和相关化学品。

在第一次和第二次世界大战之后，在海洋环境中大量倾倒常规和化学弹药对沿海地区，特别是直接参与冲突的沿海地区造成了持久的影响。几十年来，弹药外壳的腐蚀导致环境样本中释放并随后检测到一系列危险化学品。这些包括常规炸药和相关化学品（E&RC），以及化学战剂和相关化学品（CWA&RC）。尽管存在这些遗留问题，但在这些化学品对人类和环境健康的持久性、生物蓄积性和毒性方面，仍然存在重大的数据缺口。在这项研究中，我们应用了更新和扩展的(Q)SAR工具套件——ecosar v2.2、EPI suite v4.11和OECD (Q)SAR工具箱v4.5——来全面、同时筛选和优先考虑从全球弹药堆放地的环境样本中检测到的广泛的E&RC和CWA&RC化学物质。据我们所知，这是该组合最新工具链首次应用于现场检测弹药化合物。我们的研究结果表明，(Q)SAR模型可以产生保守估计，有助于进一步研究与弹药有关的化学品的优先级，尽管特定端点的可靠性可能因可用的经验数据而异。我们强调，需要紧急监测环境和海产品中的三硝基甲苯及其代谢物，其次是四酰和苦味酸（所有E&RC），并在关键暴露源中确定人类健康安全阈值。此外，芥子气、砷类CWA及其代谢物应优先用于有针对性的人类健康和长期环境研究。这种综合筛选方法解决了长期存在的数据缺口，为参与弹药堆放场管理和补救工作的决策者提供了一个宝贵的框架。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

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来源期刊

Environmental Toxicology and Chemistry 环境科学-毒理学

CiteScore

7.40

自引率

9.80%

发文量

265

审稿时长

3.4 months

期刊介绍： The Society of Environmental Toxicology and Chemistry (SETAC) publishes two journals: Environmental Toxicology and Chemistry (ET&C) and Integrated Environmental Assessment and Management (IEAM). Environmental Toxicology and Chemistry is dedicated to furthering scientific knowledge and disseminating information on environmental toxicology and chemistry, including the application of these sciences to risk assessment.[...] Environmental Toxicology and Chemistry is interdisciplinary in scope and integrates the fields of environmental toxicology; environmental, analytical, and molecular chemistry; ecology; physiology; biochemistry; microbiology; genetics; genomics; environmental engineering; chemical, environmental, and biological modeling; epidemiology; and earth sciences. ET&C seeks to publish papers describing original experimental or theoretical work that significantly advances understanding in the area of environmental toxicology, environmental chemistry and hazard/risk assessment. Emphasis is given to papers that enhance capabilities for the prediction, measurement, and assessment of the fate and effects of chemicals in the environment, rather than simply providing additional data. The scientific impact of papers is judged in terms of the breadth and depth of the findings and the expected influence on existing or future scientific practice. Methodological papers must make clear not only how the work differs from existing practice, but the significance of these differences to the field. Site-based research or monitoring must have regional or global implications beyond the particular site, such as evaluating processes, mechanisms, or theory under a natural environmental setting.