环境污染物的转化:揭示反应机制、识别新型产品并了解环境影响

IF 3.6 4区 环境科学与生态学 Q2 ENVIRONMENTAL SCIENCES Environmental Toxicology and Chemistry Pub Date : 2024-09-11 DOI:10.1002/etc.5994
Carrie A. McDonough, Shira Joudan, Natalia Soares Quinete, Xiaomeng Wang
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The potential for chemicals to transform into unknown products that are similarly or more toxic or persistent than the parent is often not considered in environmental risk assessment. In many cases, the disappearance of a chemical is taken to mean that risks associated with the parent substance have been attenuated, with no consideration of the potential for harmful transformation products. Predicting chemical reactivity, describing transformation reactions, and identifying transformation products are all essential to truly understand risks posed by environmental contaminants.</p><p>Many previous studies have demonstrated the formation of unexpected transformation products in indoor and outdoor environments and in engineered systems (e.g., wastewater and drinking water treatment facilities). These products are typically overlooked because they are not targeted by traditional chemical analyses. 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Microbial communities cause transformations in natural and engineered systems (Cook et al., <span>2022</span>; Fenner et al., <span>2021</span>). Metabolic reactions occurring in vivo also transform chemicals, often enhancing their solubility, their mobility, and potentially their reactivity, with implications for toxicity and for biomonitoring in humans and wildlife (Joudan et al., <span>2017</span>; Phillips et al., <span>2020</span>; Rand &amp; Mabury, <span>2013</span>). Rates and pathways of transformation are species specific, contributing to differences in body burdens and biomarkers among species (Letcher et al., <span>2014</span>; Roberts et al., <span>2011</span>). A diverse array of known and unknown PFAS transform via biological processes to ultimately form toxic and highly persistent perfluoroalkyl acids (PFAAs), potentially acting as an indirect source of PFAAs in humans (D'Eon &amp; Mabury, <span>2011</span>; McDonough et al., <span>2022</span>).</p><p>One reason that transformation of environmental contaminants is often overlooked is the lack of appropriate analytical techniques to detect and identify unexpected transformation products. Recent advances in untargeted high-resolution mass spectrometry (HRMS) and nuclear magnetic resonance (NMR) spectroscopy as well as technologies to map and predict potential metabolites, have expediated discovery of previously unknown transformation products (Abdallah et al., <span>2015</span>; Djoumbou-Feunang et al., <span>2019</span>; Han et al., <span>2021</span>). In addition, analyses that measure bioactivity (e.g., receptor-mediated activity) rather than targeting specific chemicals have become a useful integrative technique to highlight the toxicity of unknown transformation products (Cwiertny et al., <span>2014</span>). A hybrid toxicity identification evaluation and effect-directed analysis approach coupled with HRMS identified a highly toxic and mobile transformation product formed after ozonation of an antioxidant used in tires [N-(1,3-dimethylbutyl)-N′-phenyl-p-phenylenediamine-quinone] as likely responsible for acute mortality in coho salmon (Tian et al., <span>2021</span>).</p><p>In this special series, we highlight recent research employing innovative analytical techniques coupled with field sampling strategies and laboratory experiments to uncover the formation, occurrence, and environmental implications of transformation products in a variety of contexts. These studies explore how the structures of parent molecules determine their lability and fate, providing essential information for predicting environmental impacts of chemicals based on their molecular structure. They also demonstrate strategies to tackle the complexity of environmental mixtures containing thousands of trace organic contaminants. They showcase the use of novel approaches for risk-based chemical prioritization and untargeted chemical analysis and describe structure-based relationships that could be used to predict transformation products for novel chemicals. Three of the studies focus on various aspects of PFAS transformation, highlighting how much is still unknown about this chemical class, particularly when novel, potentially labile structures beyond the highly persistent PFAAs are under consideration.</p><p>All four studies in this series demonstrate the application of untargeted, integrative, and effects-based screening methods that can capture unexpected transformation products. Cardenas Perez et al. (<span>2024</span>) used transcriptomic analysis to generate comprehensive insights into the impacts on aquatic biota of micropollutant mixtures from environmental water samples. By combining this integrative effects-based approach with HRMS suspect screening and predicted effects based on the CompTox Chemicals Dashboard of the US Environmental Protection Agency, they prioritized contaminants and biological pathways of concern for environmental risk assessment. 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Folkerson and Mabury (<span>2023</span>) combined the total oxidizable precursor assay, mass spectrometry, and ion chromatography to achieve a detailed understanding of transformation products generated by novel hydrofluoroether alcohols in aerobic wastewater treatment plant microcosms and to investigate how the structure of these chemicals determines their ultimate fate in sunlit surface waters.</p><p>The research presented in this series contributes to our understanding of the transformation and environmental implications of emerging and novel organic contaminants. 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A diverse array of known and unknown PFAS transform via biological processes to ultimately form toxic and highly persistent perfluoroalkyl acids (PFAAs), potentially acting as an indirect source of PFAAs in humans (D'Eon &amp; Mabury, <span>2011</span>; McDonough et al., <span>2022</span>).</p><p>One reason that transformation of environmental contaminants is often overlooked is the lack of appropriate analytical techniques to detect and identify unexpected transformation products. Recent advances in untargeted high-resolution mass spectrometry (HRMS) and nuclear magnetic resonance (NMR) spectroscopy as well as technologies to map and predict potential metabolites, have expediated discovery of previously unknown transformation products (Abdallah et al., <span>2015</span>; Djoumbou-Feunang et al., <span>2019</span>; Han et al., <span>2021</span>). 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Three of the studies focus on various aspects of PFAS transformation, highlighting how much is still unknown about this chemical class, particularly when novel, potentially labile structures beyond the highly persistent PFAAs are under consideration.</p><p>All four studies in this series demonstrate the application of untargeted, integrative, and effects-based screening methods that can capture unexpected transformation products. Cardenas Perez et al. (<span>2024</span>) used transcriptomic analysis to generate comprehensive insights into the impacts on aquatic biota of micropollutant mixtures from environmental water samples. By combining this integrative effects-based approach with HRMS suspect screening and predicted effects based on the CompTox Chemicals Dashboard of the US Environmental Protection Agency, they prioritized contaminants and biological pathways of concern for environmental risk assessment. Dukes and McDonough (<span>2024</span>) used HRMS to screen for possible biological transformation products in urine collected from mice dosed with a complex aqueous film-forming foam mixture. They built their suspect screening list based on previous literature and predictive tools (BioTransformer) and confirmed identifications by generating transformation products in vitro. Mundhenke et al. (<span>2023</span>) used quantitative fluorine NMR spectroscopy and HRMS to identify intermediate and final products formed via photolysis of four fluorinated pharmaceuticals, providing insights into how molecular structure relates to the formation of organofluorine byproducts. 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引用次数: 0

摘要

数以千计的合成物质通过工业生产、废物处理、产品使用和其他人类活动释放到环境中,给环境风险评估人员带来了严峻的挑战(Persson 等人,2022 年)。具有持久性、生物累积性和毒性(PBT)或持久性、流动性和毒性(PMT)的化学物质通常被列为优先考虑的潜在污染物(Arp &amp; Hale, 2019)。然而,有些化学品并非完全具有持久性,而是会在环境或生物群中发生转变,其对 PBT/PMT 的影响尚不清楚(Chen 等人,2015 年;Cwiertny 等人,2014 年;Zahn 等人,2024 年)。在环境风险评估中,通常不会考虑化学品转化为未知产物的可能性,这些产物的毒性或持久性与母体相似或更强。在许多情况下,化学品的消失被认为意味着与母体物质相关的风险已经减弱,而没有考虑有害转化产物的可能性。要真正了解环境污染物带来的风险,预测化学反应性、描述转化反应和识别转化产物都是必不可少的。以前的许多研究已经证明,在室内外环境和工程系统(如废水和饮用水处理设施)中会形成意想不到的转化产物。这些产物通常被忽视,因为它们不是传统化学分析的目标。例如,在饮用水处理过程中,各种有机化合物形成的新型氯化副产物会在处理过的水中产生新型有毒化学物质,对人类健康构成风险(Cochran 等人,2024 年;Wong 等人,2019 年)。此外,塑料中的有机磷酸酯通过氧化和水解作用发生转化,形成了几种新型产品,利用非目标分析法在室内环境中初步确定了这些产品(Kutarna 等人,2023 年)。相反,未知的母体化学品可以转化为已知的有毒产物,在环境风险评估中也经常被忽视;全氟烷基/聚氟烷基物质(PFASs;Joudan 等人,2022 年;Xiao 等人,2018 年)往往就是这种情况。微生物群落会引起自然和工程系统中的转化(Cook 等人,2022 年;Fenner 等人,2021 年)。体内发生的代谢反应也会转化化学品,通常会提高其溶解度、流动性和潜在的反应性,从而对人类和野生动物的毒性和生物监测产生影响(Joudan 等人,2017 年;Phillips 等人,2020 年;Rand &amp; Mabury,2013 年)。转化率和转化途径因物种而异,导致不同物种的体内负荷和生物标志物存在差异(Letcher 等人,2014 年;Roberts 等人,2011 年)。各种已知和未知的全氟辛烷磺酸通过生物过程转化,最终形成具有毒性和高持久性的全氟烷基酸(PFAAs),可能成为人类体内 PFAAs 的间接来源(D'Eon &amp; Mabury, 2011; McDonough 等人,2022 年)。非靶向高分辨质谱法 (HRMS) 和核磁共振 (NMR) 光谱法以及绘制和预测潜在代谢物的技术的最新进展,加快了发现以前未知的转化产物的速度(Abdallah 等人,2015 年;Djoumbou-Feunang 等人,2019 年;Han 等人,2021 年)。此外,测量生物活性(如受体介导活性)而非针对特定化学物质的分析已成为一种有用的综合技术,可突出未知转化产物的毒性(Cwiertny 等人,2014 年)。一种混合毒性鉴定评估和效应定向分析方法与 HRMS 相结合,确定了一种用于轮胎的抗氧化剂[N-(1,3-二甲基丁基)-N′-苯基-对苯二胺-醌]经臭氧处理后形成的高毒性和流动性转化产物可能是造成库氏鲑急性死亡的原因(Tian 等人,2021 年)、在本特别系列中,我们将重点介绍最近的研究,这些研究采用创新的分析技术,结合实地采样策略和实验室实验,揭示了各种情况下转化产物的形成、出现及其对环境的影响。这些研究探索了母体分子的结构如何决定其易变性和归宿,为根据分子结构预测化学品对环境的影响提供了重要信息。这些研究还展示了解决含有数千种痕量有机污染物的环境混合物复杂性的策略。
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Transformation of Environmental Contaminants: Uncovering Reaction Mechanisms, Identifying Novel Products, and Understanding Environmental Implications

Thousands of synthetic substances are released into the environment through industrial processes, waste disposal, product usage, and other human activities, presenting a serious challenge for environmental risk assessors (Persson et al., 2022). Chemicals that are persistent, bioaccumulative, and toxic (PBT) or persistent, mobile, and toxic (PMT) are often prioritized as potential contaminants of concern (Arp & Hale, 2019). However, some chemicals are not persistent outright, but rather transform in the environment or in biota with poorly understood implications for PBT/PMT (Chen et al., 2015; Cwiertny et al., 2014; Zahn et al., 2024). The potential for chemicals to transform into unknown products that are similarly or more toxic or persistent than the parent is often not considered in environmental risk assessment. In many cases, the disappearance of a chemical is taken to mean that risks associated with the parent substance have been attenuated, with no consideration of the potential for harmful transformation products. Predicting chemical reactivity, describing transformation reactions, and identifying transformation products are all essential to truly understand risks posed by environmental contaminants.

Many previous studies have demonstrated the formation of unexpected transformation products in indoor and outdoor environments and in engineered systems (e.g., wastewater and drinking water treatment facilities). These products are typically overlooked because they are not targeted by traditional chemical analyses. For example, formation of novel chlorinated byproducts from various organic compounds during drinking water treatment can result in novel toxic chemicals in treated water, posing a human health risk (Cochran et al., 2024; Wong et al., 2019). In addition, transformation of organophosphates from plastics via oxidation and hydrolysis formed several novel products that were tentatively identified in an indoor environment using nontarget analysis (Kutarna et al., 2023). Conversely, unknown parent chemicals can transform into known toxic products and are also often overlooked in environmental risk assessment; this is often (although not always) the case for per/polyfluoroalkyl substances (PFASs; Joudan et al., 2022; Xiao et al., 2018).

Chemical transformation also occurs through a variety of biological processes. Microbial communities cause transformations in natural and engineered systems (Cook et al., 2022; Fenner et al., 2021). Metabolic reactions occurring in vivo also transform chemicals, often enhancing their solubility, their mobility, and potentially their reactivity, with implications for toxicity and for biomonitoring in humans and wildlife (Joudan et al., 2017; Phillips et al., 2020; Rand & Mabury, 2013). Rates and pathways of transformation are species specific, contributing to differences in body burdens and biomarkers among species (Letcher et al., 2014; Roberts et al., 2011). A diverse array of known and unknown PFAS transform via biological processes to ultimately form toxic and highly persistent perfluoroalkyl acids (PFAAs), potentially acting as an indirect source of PFAAs in humans (D'Eon & Mabury, 2011; McDonough et al., 2022).

One reason that transformation of environmental contaminants is often overlooked is the lack of appropriate analytical techniques to detect and identify unexpected transformation products. Recent advances in untargeted high-resolution mass spectrometry (HRMS) and nuclear magnetic resonance (NMR) spectroscopy as well as technologies to map and predict potential metabolites, have expediated discovery of previously unknown transformation products (Abdallah et al., 2015; Djoumbou-Feunang et al., 2019; Han et al., 2021). In addition, analyses that measure bioactivity (e.g., receptor-mediated activity) rather than targeting specific chemicals have become a useful integrative technique to highlight the toxicity of unknown transformation products (Cwiertny et al., 2014). A hybrid toxicity identification evaluation and effect-directed analysis approach coupled with HRMS identified a highly toxic and mobile transformation product formed after ozonation of an antioxidant used in tires [N-(1,3-dimethylbutyl)-N′-phenyl-p-phenylenediamine-quinone] as likely responsible for acute mortality in coho salmon (Tian et al., 2021).

In this special series, we highlight recent research employing innovative analytical techniques coupled with field sampling strategies and laboratory experiments to uncover the formation, occurrence, and environmental implications of transformation products in a variety of contexts. These studies explore how the structures of parent molecules determine their lability and fate, providing essential information for predicting environmental impacts of chemicals based on their molecular structure. They also demonstrate strategies to tackle the complexity of environmental mixtures containing thousands of trace organic contaminants. They showcase the use of novel approaches for risk-based chemical prioritization and untargeted chemical analysis and describe structure-based relationships that could be used to predict transformation products for novel chemicals. Three of the studies focus on various aspects of PFAS transformation, highlighting how much is still unknown about this chemical class, particularly when novel, potentially labile structures beyond the highly persistent PFAAs are under consideration.

All four studies in this series demonstrate the application of untargeted, integrative, and effects-based screening methods that can capture unexpected transformation products. Cardenas Perez et al. (2024) used transcriptomic analysis to generate comprehensive insights into the impacts on aquatic biota of micropollutant mixtures from environmental water samples. By combining this integrative effects-based approach with HRMS suspect screening and predicted effects based on the CompTox Chemicals Dashboard of the US Environmental Protection Agency, they prioritized contaminants and biological pathways of concern for environmental risk assessment. Dukes and McDonough (2024) used HRMS to screen for possible biological transformation products in urine collected from mice dosed with a complex aqueous film-forming foam mixture. They built their suspect screening list based on previous literature and predictive tools (BioTransformer) and confirmed identifications by generating transformation products in vitro. Mundhenke et al. (2023) used quantitative fluorine NMR spectroscopy and HRMS to identify intermediate and final products formed via photolysis of four fluorinated pharmaceuticals, providing insights into how molecular structure relates to the formation of organofluorine byproducts. Folkerson and Mabury (2023) combined the total oxidizable precursor assay, mass spectrometry, and ion chromatography to achieve a detailed understanding of transformation products generated by novel hydrofluoroether alcohols in aerobic wastewater treatment plant microcosms and to investigate how the structure of these chemicals determines their ultimate fate in sunlit surface waters.

The research presented in this series contributes to our understanding of the transformation and environmental implications of emerging and novel organic contaminants. These studies also highlight promising paths forward to improve environmental risk assessment by incorporating transformation processes and their expected products, including 1) generating new knowledge on how molecular structure relates to reactivity to inform predictive models for risk assessment and inform the design of safer chemicals, 2) using integrative chemical and biological techniques to get a much more comprehensive understanding of contaminant burdens that includes overlooked transformation products, and 3) analyzing real environmental samples and commercial products to capture unexpected, exposure-relevant substances.

Carrie A. McDonough: Writing—original draft; Writing—review & editing. Shira Joudan: Writing—review & editing. Natalia Soares Quinete: Writing—review & editing. Xiaomeng Wang: Writing—review & editing.

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来源期刊
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.
期刊最新文献
Correction. Spotlights are papers selected by editors published in peer-reviewed journals that may be more regionally specific or appearing in languages other than English Issue Information - Cover Editorial Board and Table of Contents Detection and Prediction of Toxic Aluminum Concentrations in High-Priority Salmon Rivers in Nova Scotia.
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