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Utilizing Omics Data for Chemical Grouping 利用 Omics 数据进行化学分组。
IF 3.6 4区 环境科学与生态学 Q2 ENVIRONMENTAL SCIENCES Pub Date : 2024-08-08 DOI: 10.1002/etc.5959
Mark R. Viant, Rosemary E. Barnett, Bruno Campos, John K. Colbourne, Marianne Barnard, Adam D. Biales, Mark T. D. Cronin, Kellie A. Fay, Kara Koehrn, Helen F. McGarry, Magdalini Sachana, Geoff Hodges
<p>Historically, regulatory decisions on the safety of chemicals to both humans and the environment have relied primarily on the availability of in vivo toxicity data to inform hazard and ultimately risk assessment. However, increasing recognition of the benefits of more mechanistically based scientific understanding, together with changing ethical and societal concerns, are driving the development of new approach methodologies (NAMs) that can support robust safety decision-making without animal testing. Grouping and read-across (G/RAx) is one of the most commonly used alternative approaches to animal testing in chemical risk assessment for filling data gaps with existing in vivo toxicity data (European Chemicals Agency [ECHA], <span>n.d</span>.; Organisation for Economic Co-operation and Development [OECD], <span>2017a</span>). As such, it exemplifies the efficient use of existing data and in some cases new nonanimal data. For example, under REACH (Registration, Evaluation, Authorisation and Restriction of Chemicals regulation) Annex XI, information from one or more analogous (or “source”) chemicals can be used to predict missing endpoint data for one or more “target” chemicals (European Commission, <span>2006</span>). With approximately 100,000 chemicals listed on the European inventory (ECHA, <span>2023</span>) and approximately 85,000 chemicals listed in the US Environmental Protection Agency's (USEPA's) Toxic Substances Control Act (TSCA) inventory (<span>2024a</span>), the use of G/RAx (described as chemical “categories” under the TSCA; USEPA, <span>2010</span>) is becoming an increasingly viewed option for addressing regulatory requirements for filling data gaps in chemical safety dossiers for human health and environmental endpoints. Furthermore, grouping of chemicals can facilitate other hazard-assessment practices, for example, the harmonized classification of multiple substances within a group in accordance with the classification, labeling, and packaging regulation (Swedish Chemicals Agency, <span>2020</span>).</p><p>There are numerous approaches for defining groups of chemicals, most often based on chemical similarity (Patlewicz et al., <span>2018</span>). Notable examples in a regulatory context include the approach documented in the ECHA Read-Across Assessment Framework (RAAF; ECHA, <span>2017</span>), supporting REACH, and within the TSCA (USEPA, <span>2010</span>). These existing schemes are traditionally and primarily based on firstly grouping “source” and “target” chemicals into categories based on structural and other physicochemical parameters and, secondly, reading across existing toxicity data (i.e., an apical endpoint) from one or more “source” chemical(s) to predict the toxicity of one or more “target” chemical(s). However, most grouping dossiers still fail to incorporate and utilize absorption, distribution, metabolism, and excretion (ADME)/toxicokinetic and toxicodynamic similarities, with the strong reliance on structu
本文介绍了化学品 G/RAx 作为化学品危害评估的一种替代测试方法的重要性,包括一般概念、术语和该方法可通过的立法。此外,还向广大读者介绍了 omics 技术和术语,以便分几个步骤介绍基于生物活性特征的分组:第一,设计研究,包括选择生物测试系统和 omics 检测方法;第二,生成 omics 数据;第三,通过对 omics 数据进行统计分析,计算化学品之间的生物活性相似性,并将这些结果用于证明分组假设的合理性;第四,尝试对 omics 数据进行合理的毒理学解释,以便与包括化学结构在内的其他数据源一起,为类似物或类别的合理性提供更有力的证据。一个可选的额外步骤是将在一个测试物种中进行的omics 研究得出的分组假设复制到(一个)其他物种中,其依据是有令人信服的证据表明,定义类别的MechoA/MoA 的分子途径在所考虑的物种中是一致的。然后,我们介绍了将全息图学应用于分组的几个好处,主要是解决了一个公认的问题,即基于化学结构的分组假说不够稳健,也就是说,通过引入共同的分子效应和潜在的机理基础,提供了严谨性。不过,仍存在一些挑战,包括需要确保用于化学分组的 omics 数据的相关性和可靠性,包括定义适合目的的分级验证标准。虽然与解释基于生物活性特征的分组结果相关的一些挑战依然存在,但之前发现的其他障碍正在通过当前的几项活动积极解决,包括更新经合组织关于化学品分组的主要指南(经合组织关于测试与样品的系列文件;评估编号:194;2017a),正在开展的一项研究活动(经合组织,2017b),以及在全球范围内开展的一项研究活动(经合组织,2017c)。194; 2017a);经合组织正在开展一个项目,以确定如何在 G/RAx 法规研究中报告 omics 数据;扩展 MATCHING 项目,以更深入地研究如何从代谢组学分组数据中得出 "合理的毒理学解释";以及欧盟化学品风险评估伙伴关系倡议内的项目,等等。总之,使用 omics 数据进行基于生物活性特征的分组的前景非常令人鼓舞,需要继续开展案例研究,以建立对这种方法的信心。辅助信息可在 Wiley 在线图书馆查阅:https://doi.org/10.1002/etc.5959.Professors Mark Viant 和 John Colbourne 是伯明翰大学的雇员。他们还是 Michabo Health Science 公司的创始人和董事,该公司是伯明翰大学的一家分拆公司,专门从事'omics'技术和计算毒理学研究,为非杀伤性武器提供科学咨询服务。本出版物的内容以及在其中表达的观点和采用的论据均为作者个人观点,并不一定反映经合组织或其成员国政府、美国环境保护局或健康与安全执行局的官方观点或政策:Mark R. Viant, Geoff Hodges: Conceptualization; Investigation; Supervision; Writing-original draft.罗斯玛丽-E-巴尼特:构思;调查;可视化;写作-原稿。布鲁诺-坎波斯、约翰-K-科尔本概念化、调查、写作-原稿。玛丽安-巴纳德:写作-原稿。Adam D. Biales, Mark T.D. Cronin、Kellie A. Fay、Kara Koehrn、Helen F. McGarry、Magdalini Sachana:调查;写作-原稿。
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引用次数: 0
Unlocking Biological Activity and Metabolomics Insights: Primary Screening of Cyanobacterial Biomass from a Tropical Reservoir 揭开生物活性和代谢组学的神秘面纱:对热带水库中的蓝藻生物质进行初步筛选。
IF 3.6 4区 环境科学与生态学 Q2 ENVIRONMENTAL SCIENCES Pub Date : 2024-08-07 DOI: 10.1002/etc.5962
Rhuana Valdetário Médice, Renan Silva Arruda, Jaewon Yoon, Ricardo Moreira Borges, Natália Pessoa Noyma, Miquel Lürling, Camila Manoel Crnkovic, Marcelo Manzi Marinho, Ernani Pinto

Cyanobacterial harmful algal blooms can pose risks to ecosystems and human health worldwide due to their capacity to produce natural toxins. The potential dangers associated with numerous metabolites produced by cyanobacteria remain unknown. Only select classes of cyanopeptides have been extensively studied with the aim of yielding substantial evidence regarding their toxicity, resulting in their inclusion in risk management and water quality regulations. Information about exposure concentrations, co-occurrence, and toxic impacts of several cyanopeptides remains largely unexplored. We used liquid chromatography–mass spectrometry (LC–MS)-based metabolomic methods associated with chemometric tools (NP Analyst and Data Fusion-based Discovery), as well as an acute toxicity essay, in an innovative approach to evaluate the association of spectral signatures and biological activity from natural cyanobacterial biomass collected in a eutrophic reservoir in southeastern Brazil. Four classes of cyanopeptides were revealed through metabolomics: microcystins, microginins, aeruginosins, and cyanopeptolins. The bioinformatics tools showed high bioactivity correlation scores for compounds of the cyanopeptolin class (0.54), in addition to microcystins (0.54–0.58). These results emphasize the pressing need for a comprehensive evaluation of the (eco)toxicological risks associated with different cyanopeptides, considering their potential for exposure. Our study also demonstrated that the combined use of LC–MS/MS-based metabolomics and chemometric techniques for ecotoxicological research can offer a time-efficient strategy for mapping compounds with potential toxicological risk. Environ Toxicol Chem 2024;43:2222–2231. © 2024 SETAC

由于蓝藻能产生天然毒素,蓝藻有害藻华会对全球生态系统和人类健康造成危害。蓝藻产生的多种代谢物的潜在危害仍不为人知。目前只对部分类别的蓝藻肽进行了广泛研究,旨在获得有关其毒性的实质性证据,从而将其纳入风险管理和水质法规中。有关几种蓝藻肽的暴露浓度、共存性和毒性影响的信息在很大程度上仍未得到探索。我们采用基于液相色谱-质谱(LC-MS)的代谢组学方法、化学计量学工具(NP Analyst 和基于数据融合的发现)以及急性毒性论文,以一种创新的方法评估了从巴西东南部富营养化水库中采集的天然蓝藻生物质的光谱特征与生物活性之间的关联。通过代谢组学研究发现了四类蓝藻肽:微囊藻毒素、微精藻毒素、气藻毒素和蓝藻肽。生物信息学工具显示,除微囊藻毒素(0.54-0.58)外,氰肽类化合物的生物活性相关性得分也很高(0.54)。这些结果表明,考虑到不同蓝藻肽的潜在暴露风险,迫切需要对其相关(生态)毒理学风险进行全面评估。我们的研究还表明,在生态毒理学研究中结合使用基于 LC-MS/MS 的代谢组学和化学计量学技术,可为绘制具有潜在毒理学风险的化合物图谱提供一种省时高效的策略。环境毒物化学 2024;00:1-10。© 2024 SETAC.
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引用次数: 0
Phytoremediation Potential of Azolla filiculoides: Uptake and Toxicity of Seven Per- and Polyfluoroalkyl Substances (PFAS) at Environmentally Relevant Water Concentrations 丝兰的植物修复潜力:在环境相关水浓度下对七种全氟和多氟烷基物质 (PFAS) 的吸收和毒性。
IF 3.6 4区 环境科学与生态学 Q2 ENVIRONMENTAL SCIENCES Pub Date : 2024-08-07 DOI: 10.1002/etc.5967
Gina Lintern, Alan G. Scarlett, Marthe Monique Gagnon, John Leeder, Aydin Amhet, Damian C. Lettoof, Victor O. Leshyk, Alexandra Bujak, Jonathan Bujak, Kliti Grice

Environmental contamination of aquatic systems by per- and polyfluoroalkyl substances (PFAS) has generated significant health concerns. Remediation of contaminated sites such as the fire-fighting emergency training grounds that use aqueous film-forming foams is a high priority. Phytoremediation may help play a part in removing PFAS from such contaminated waters. We investigated the potential of the water fern Azolla filiculoides, which is used for phytoremediation of a wide range of contaminants, to uptake seven common PFAS (perfluorobutanoic acid [PFBA], perfluorobutane sulfonic acid [PFBS], perfluoroheptanoic acid [PFHpA], perfluorohexanoic acid [PFHxA], perfluorohexane sulfonic acid [PFHxS], perfluorooctanoic acid [PFOA], and perfluoropentanoic acid [PFPeA]), during a 12-day exposure to environmentally relevant concentrations delivered as equimolar mixtures: low (∑PFAS = 0.0123 ± 1.89 μmol L−1), medium (∑PFAS = 0.123 ± 2.88 μmol L−1), and high (∑PFAS = 1.39 μmol L−1) treatments, equivalent to approximately 5, 50, and 500 µg L−1 total PFAS, respectively. The possible phytotoxic effects of PFAS were measured at 3-day intervals using chlorophyll a content, photosystem II efficiency (Fv/Fm), performance index, and specific growth rate. The PFAS concentrations in plant tissue and water were also measured every 3 days using ultra-high-performance liquid chromatography—tandem mass spectrometry. Treatments with PFAS did not lead to any detectable phytotoxic effects. All seven PFAS were detected in plant tissue, with the greatest uptake occurring during the first 6 days of exposure. After 12 days of exposure, a maximum bioconcentration factor was recorded for PFBA of 1.30 and a minimum of 0.192 for PFBS. Consequently, the application of Azolla spp. as a stand-alone system for phytoremediation of PFAS in aquatic environments is not sufficient to substantially reduce PFAS concentrations. Environ Toxicol Chem 2024;43:2157–2168. © 2024 The Author(s). Environmental Toxicology and Chemistry published by Wiley Periodicals LLC on behalf of SETAC.

全氟烷基和多氟烷基物质(PFAS)对水生系统造成的环境污染引起了人们对健康的极大关注。对使用水成膜泡沫的消防应急训练场等受污染场所进行补救是当务之急。植物修复可能有助于清除此类受污染水体中的全氟辛烷磺酸。我们研究了水蕨类植物丝兰(Azolla filiculoides)吸收七种常见全氟辛烷磺酸(全氟丁酸 [PFBA]、全氟丁烷磺酸 [PFBS]、全氟庚酸 [PFHpA]、全氟己酸 [PFHpA]、全氟辛酸 [PFBA]、全氟丁烷磺酸 [PFBS]、全氟庚酸 [PFHpA])的潜力、全氟己酸[PFHxA]、全氟己烷磺酸[PFHxS]、全氟辛酸[PFOA]和全氟戊酸[PFPeA])的等摩尔混合物的环境相关浓度下暴露 12 天:低浓度(∑PFAS = 0.0123 ± 1.89 μmol L-1)、中浓度(∑PFAS = 0.123 ± 2.88 μmol L-1)和高浓度(∑PFAS = 1.39 μmol L-1)处理,分别相当于约 5、50 和 500 µg L-1 的全氟辛烷磺酸总量。每隔 3 天使用叶绿素 a 含量、光系统 II 效率 (Fv/Fm)、表现指数和特定生长率测量 PFAS 可能的植物毒性效应。此外,每隔 3 天还使用超高效液相色谱-串联质谱法测量植物组织和水中的 PFAS 浓度。使用 PFAS 处理不会产生任何可检测到的植物毒性效应。在植物组织中检测到了所有七种 PFAS,最大摄取量出现在接触的前 6 天。接触 12 天后,PFBA 的最大生物富集系数为 1.30,PFBS 的最小生物富集系数为 0.192。因此,在水生环境中应用杜鹃花属植物作为独立的全氟辛烷磺酸植物修复系统不足以大幅降低全氟辛烷磺酸的浓度。环境毒物化学 2024;00:1-12。© 2024 The Author(s).环境毒理学与化学》由 Wiley Periodicals LLC 代表 SETAC 出版。
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引用次数: 0
Assessment of the Aryl Hydrocarbon Receptor–Mediated Effects of Aromatic Sensitizers in Paper Recycling Effluent Employing Zebrafish Embryos and in Silico Docking 利用斑马鱼胚胎和硅对接评估造纸回收废水中芳香烃受体介导的芳香敏化剂效应
IF 3.6 4区 环境科学与生态学 Q2 ENVIRONMENTAL SCIENCES Pub Date : 2024-08-02 DOI: 10.1002/etc.5969
Kazuki Takeda, Aoi Sarata, Masanori Terasaki, Akira Kubota, Keita Shimizu, Ryo Kamata

Aromatic sensitizers and related substances (SRCs), which are crucial in the paper industry for facilitating color-forming and color-developing chemical reactions, inadvertently contaminate effluents during paper recycling. Owing to their structural resemblance to endocrine-disrupting aromatic organic compounds, concerns have arisen about potential adverse effects on aquatic organisms. We focused on SRC effects via the aryl hydrocarbon receptor (AHR), employing molecular docking simulations and zebrafish (Danio rerio) embryo exposure assessments. Molecular docking revealed heightened binding affinities between certain SRCs in the paper recycling effluents and zebrafish Ahr2 and human AHR, which are pivotal components in the SRC toxicity mechanism. Fertilized zebrafish eggs were exposed to SRCs for up to 96 h post fertilization; among these substances, benzyl 2-naphthyl ether (BNE) caused morphological abnormalities, such as pericardial edema and shortened body length, at relatively low concentrations (1 μM) during embryogenesis. Gene expression of cytochrome P450 1A (cyp1a) and ahr2 was also significantly increased by BNE. Co-exposure to the AHR antagonist CH-223191 only partially mitigated BNE's phenotypic effects, despite the effects of 2,3,7,8-tetrachlorodibenzo-p-dioxin being relatively well restored by CH-223191, indicating BNE's AHR-independent toxic mechanisms. Furthermore, some SRCs, including BNE, exhibited in silico binding affinity to the estrogen receptor and upregulation of cyp19a1b gene expression. Therefore, additional insights into the toxicity of SRCs and their mechanisms are essential. The present results provide important information on SRCs and other papermaking chemicals that could help minimize the environmental impact of the paper industry. Environ Toxicol Chem 2024;43:2176–2188. © 2024 SETAC

芳香族敏化剂及相关物质 (SRC) 在造纸工业中对促进成色和显色化学反应至关重要,但在纸张回收过程中却无意中污染了污水。由于它们在结构上与干扰内分泌的芳香族有机化合物相似,人们担心它们会对水生生物产生潜在的不利影响。我们通过分子对接模拟和斑马鱼(Danio rerio)胚胎暴露评估,重点研究了 SRC 通过芳基烃受体(AHR)产生的影响。分子对接显示,造纸回收废水中的某些 SRC 与斑马鱼 Ahr2 和人类 AHR(SRC 毒性机制中的关键成分)之间的结合亲和力增强。受精斑马鱼卵在受精后接触SRC长达96小时;在这些物质中,苄基2-萘醚(BNE)在相对较低的浓度(1 μM)下就会在胚胎发育过程中引起形态异常,如心包水肿和体长缩短。细胞色素 P450 1A (cyp1a) 和 ahr2 的基因表达也因 BNE 而显著增加。同时暴露于AHR拮抗剂CH-223191只能部分减轻BNE的表型效应,尽管CH-223191能相对较好地恢复2,3,7,8-四氯二苯并-对-二恶英的效应,这表明BNE的毒性机制与AHR无关。此外,包括 BNE 在内的一些 SRC 与雌激素受体的结合亲和力和 cyp19a1b 基因表达的上调也在硅学中有所表现。因此,进一步了解 SRC 的毒性及其机制至关重要。本研究结果提供了有关SRC及其他造纸化学品的重要信息,有助于将造纸业对环境的影响降至最低。环境毒物化学 2024;00:1-13。© 2024 SETAC.
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引用次数: 0
Biomarkers at the Individual and Biochemical Level: Effects of Pure and Formulated Lambda-Cyhalothrin in Boana pulchella Tadpoles (Duméril and Bibron, 1841) 个体和生化水平的生物标志物:纯溴氰菊酯和配制溴氰菊酯对 Boana pulchella 蝌蚪(Duméril 和 Bibron,1841 年)的影响。
IF 3.6 4区 环境科学与生态学 Q2 ENVIRONMENTAL SCIENCES Pub Date : 2024-08-02 DOI: 10.1002/etc.5961
Evelina Barreto, Jorgelina Villanova, Carolina Parra, Manuel Flores, Carolina Salgado Costa, Cecilia Lascano, Guillermo Natale, Andrés Venturino

We compared the effects of lambda-cyhalothrin as the pure active ingredient and as a formulated product (Zero®), on the larval stage of the autochthonous species Boana pulchella. We evaluated ecotoxicological endpoints, behavioral and developmental alterations, and the biochemical detoxifying, neurotoxic, and oxidative stress responses, covering a wide concentration range from environmental to high application levels. Both pyrethroid preparations displayed similar ecotoxicity (median lethal concentration of ~0.5 mg/L), with the lethal effect of Zero® being more pronounced than that of the active ingredient. Sublethal behavioral alterations in natatory activity were observed at 1000 times lower concentrations, indicating the ecological hazard of tadpole exposure to this pyrethroid at environmentally relevant concentrations. Biochemical endpoints in B. pulchella larvae showed significant responses to lambda-cyhalothrin in the ng/L range; these responses were different for the pure or the formulated product, and they were variable at higher concentrations. Principal components analysis confirmed the prevalence of biochemical responses as early endpoints at the lowest lambda-cyhalothrin concentrations; the Integrated Biomarker Response Index proportionally increased with pyrethroid concentration in a similar way for the pure and the formulated products. We conclude that lambda-cyhalothrin is of concern from an environmental perspective, with particular emphasis on autochthonous anuran development. The battery of biochemical biomarkers included in our study showed a consistent integrated biomarker response, indicating that this is a potent tool for monitoring impacts on amphibians. Environ Toxicol Chem 2024;43:2134–2144. © 2024 SETAC

我们比较了纯活性成分高效氯氟氰菊酯和配制产品(Zero®)对自生物种 Boana pulchella 幼虫期的影响。我们评估了生态毒理学终点、行为和发育改变,以及生化解毒、神经毒性和氧化应激反应,涵盖了从环境浓度到高施用水平的广泛浓度范围。两种拟除虫菊酯制剂显示出相似的生态毒性(中位数致死浓度约为 0.5 毫克/升),Zero® 的致死效应比活性成分的致死效应更明显。在浓度低1000倍的情况下,蝌蚪的产卵活动会发生亚致死行为改变,这表明在环境相关浓度下,蝌蚪接触这种拟除虫菊酯会对生态造成危害。B.pulchella幼虫的生化终点显示,在纳克/升的范围内,溴氰菊酯会产生显著的反应;这些反应对于纯产品或配制产品是不同的,并且在浓度较高时是可变的。主成分分析证实,在最低的高效氯氟氰菊酯浓度下,生化反应作为早期终点的普遍性;综合生物标记反应指数随拟除虫菊酯浓度的增加而增加,纯品和配方产品的情况类似。我们得出的结论是,从环境角度来看,高效氯氟氰菊酯值得关注,尤其是对自生无尾类动物的发展而言。我们的研究中包含的一系列生化生物标志物显示出一致的综合生物标志物反应,表明这是一种监测对两栖动物影响的有效工具。环境毒物化学 2024;00:1-11。© 2024 SETAC.
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引用次数: 0
A Quantitative Adverse Outcome Pathway for Embryonic Activation of the Aryl Hydrocarbon Receptor of Fishes by Polycyclic Aromatic Hydrocarbons Leading to Decreased Fecundity at Adulthood 多环芳香烃对鱼类芳香烃受体的胚胎激活导致成年后繁殖力下降的量化不良后果途径。
IF 3.6 4区 环境科学与生态学 Q2 ENVIRONMENTAL SCIENCES Pub Date : 2024-08-02 DOI: 10.1002/etc.5964
Jon A. Doering, Justin Dubiel, Eric Stock, Cameron H. Collins, Ian Frick, Hunter M. Johnson, Christopher M. Lowrey-Dufour, Justin G. P. Miller, Zhe Xia, Gregg T. Tomy, Steve Wiseman

Quantitative adverse outcome pathways (qAOPs) describe the response–response relationships that link the magnitude and/or duration of chemical interaction with a specific molecular target to the probability and/or severity of the resulting apical-level toxicity of regulatory relevance. The present study developed the first qAOP for latent toxicities showing that early life exposure adversely affects health at adulthood. Specifically, a qAOP for embryonic activation of the aryl hydrocarbon receptor 2 (AHR2) of fishes by polycyclic aromatic hydrocarbons (PAHs) leading to decreased fecundity of females at adulthood was developed by building on existing qAOPs for (1) activation of the AHR leading to early life mortality in birds and fishes, and (2) inhibition of cytochrome P450 aromatase activity leading to decreased fecundity in fishes. Using zebrafish (Danio rerio) as a model species and benzo[a]pyrene as a model PAH, three linked quantitative relationships were developed: (1) plasma estrogen in adult females as a function of embryonic exposure, (2) plasma vitellogenin in adult females as a function of plasma estrogen, and (3) fecundity of adult females as a function of plasma vitellogenin. A fourth quantitative relationship was developed for early life mortality as a function of sensitivity to activation of the AHR2 in a standardized in vitro AHR transactivation assay to integrate toxic equivalence calculations that would allow prediction of effects of exposure to untested PAHs. The accuracy of the predictions from the resulting qAOP were evaluated using experimental data from zebrafish exposed as embryos to another PAH, benzo[k]fluoranthene. The qAOP developed in the present study demonstrates the potential of the AOP framework in enabling consideration of latent toxicities in quantitative ecological risk assessments and regulatory decision-making. Environ Toxicol Chem 2024;43:2145–2156. © 2024 SETAC

定量不良后果途径(qAOPs)描述了反应-反应关系,这种关系将化学物质与特定分子靶点相互作用的程度和/或持续时间与由此产生的与监管相关的顶端毒性的概率和/或严重程度联系起来。本研究首次开发了潜伏毒性 qAOP,表明生命早期暴露会对成年后的健康产生不利影响。具体来说,本研究以现有的 qAOPs 为基础,开发了多环芳烃(PAHs)激活鱼类胚胎期芳烃受体 2(AHR2)导致雌鱼成年后繁殖力下降的 qAOPs:(1) 激活 AHR 导致鸟类和鱼类生命早期死亡;(2) 抑制细胞色素 P450 芳香化酶活性导致鱼类繁殖力下降。以斑马鱼(Danio rerio)为模式物种,以苯并[a]芘为模式多环芳烃,建立了三种相关的定量关系:(1) 成年雌鱼血浆雌激素与胚胎暴露的函数关系;(2) 成年雌鱼血浆卵黄素与血浆雌激素的函数关系;(3) 成年雌鱼的繁殖力与血浆卵黄素的函数关系。第四种定量关系是在标准化体外 AHR 反式激活试验中,将生命早期死亡率作为 AHR2 激活敏感性的函数,以整合毒性当量计算,从而预测暴露于未经测试的多环芳烃的影响。利用斑马鱼胚胎暴露于另一种多环芳烃--苯并[k]荧蒽的实验数据,对由此得出的 qAOP 预测结果的准确性进行了评估。本研究开发的 qAOP 展示了 AOP 框架在定量生态风险评估和监管决策中考虑潜在毒性的潜力。环境毒物化学 2024;00:1-12。© 2024 SETAC.
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引用次数: 0
Trifluoroacetic Acid in the Environment: Consensus, Gaps, and Next Steps 环境中的三氟乙酸:共识、差距和下一步行动。
IF 3.6 4区 环境科学与生态学 Q2 ENVIRONMENTAL SCIENCES Pub Date : 2024-07-30 DOI: 10.1002/etc.5963
Mark L. Hanson, Sasha Madronich, Keith Solomon, Mads P. Sulbaek Andersen, Timothy J. Wallington
<p>There is ongoing debate about the sources, fate, toxicity, and, ultimately, the ecological risk posed by trifluoroacetic acid (TFA; Brunn et al., <span>2023</span>; Joudan et al., <span>2021</span>; Madronich et al., <span>2023</span>; Scheringer et al., <span>2024</span>). The debate is sparked in part by TFA's persistence; ubiquity in the environment, especially aquatic ecosystems; and increasing concentrations globally. This Point of Reference provides an overview of the current science, including a distillation of which topics have significant uncertainty or ongoing debate, and suggests the next steps to move our collective understanding of the potential ecological impact of TFA forward.</p><p>There is broad scientific consensus on the following: TFA is a short-chain perfluoroalkyl carboxylic acid that contains a single −CF<sub>3</sub> moiety bound to a carboxyl functional group, is a strong acid with a negative base-10 logarithm of the acid dissociation constant (pKa) of 0.3, and is completely miscible with water. It is an atmospheric degradation product of some ozone-depleting chlorofluorocarbon (CFC) replacements, including several hydrochlorofluorocarbons (HCFCs), hydrofluorocarbons (HFCs), and hydrofluoroolefins (HFOs). These compounds produce TFA through hydrolysis of acyl halides, for example, CF<sub>3</sub>CFO (trifluoroacetyl fluoride; Wallington et al., <span>1994</span>), or via secondary photochemistry of trifluoroacetaldehyde (CF<sub>3</sub>CHO; Sulbaek Andersen et al., <span>2004</span>). Once in the environment, TFA has no obvious or significant pathway of degradation and will be deprotonated as its freely dissolved salt that will move with flowing water and accumulate in terminal (endorheic) water bodies, especially marine systems (Boutonnet et al., <span>1999</span>). The Environmental Effects Assessment Panel of the United Nations Environment Programme has routinely assessed global contributions of TFA from replacement CFC gases under the purview of the Montreal Protocol. It is estimated that between 2020 and the year 2100, 31.5 to 51.9 Tg of TFA (acid equivalent) will be produced from the atmospheric degradation of CFC replacement gases. Simplified models show that deposition to the ocean would increase the concentration of TFA from a nominal value of 200 ng L<sup>−1</sup> (acid equivalent) in 2020 to 736 to 1058 ng L<sup>−1</sup> (as Na salt) if uptake is limited to the epipelagic zone (top 200 m of the ocean) or 266 to 284 ng L<sup>−1</sup> (as Na salt) if distributed throughout the ocean (Madronich et al., <span>2023</span>). The salts of TFA are not toxic to aquatic and terrestrial organisms at these environmental concentrations (Berends et al., <span>1999</span>; Boutonnet et al., <span>1999</span>; Figure 1). Because of its physicochemical properties such as high water solubility and low log octanol–water partition coefficient, TFA is unlikely to accumulate in biota (Boutonnet et al., <span>1999</span>; Madronich e
关于三氟乙酸(TFA;Brunn 等人,2023 年;Joudan 等人,2021 年;Madronich 等人,2023 年;Scheringer 等人,2024 年)的来源、归宿、毒性以及最终造成的生态风险一直存在争议。引发这场争论的部分原因是反式脂肪酸的持久性、在环境中无处不在(尤其是水生生态系统)以及全球浓度的不断增加。本《参考要点》概述了当前的科学状况,包括对存在重大不确定性或持续争论的主题进行了提炼,并提出了下一步建议,以推动我们对反式脂肪酸潜在生态影响的集体认识:反式脂肪酸是一种短链全氟烷基羧酸,含有与羧基官能团结合的单个 -CF3 分子,是一种强酸,其酸解离常数 (pKa) 的负碱-10 对数为 0.3,并且完全与水混溶。它是一些消耗臭氧层的氟氯化碳(CFC)替代品在大气中的降解产物,其中包括几种氯氟烃(HCFC)、氢氟碳化物(HFC)和氢氟烯烃(HFO)。这些化合物通过酰基卤(例如 CF3CFO(三氟乙酰氟;Wallington 等人,1994 年))的水解或三氟乙醛(CF3CHO;Sulbaek Andersen 等人,2004 年)的二次光化学作用产生反式脂肪酸。一旦进入环境,反式脂肪酸没有明显或重要的降解途径,会被去质子化为可自由溶解的盐,随水流移动,并在终端(内流)水体,尤其是海洋系统中积累(Boutonnet 等人,1999 年)。联合国环境规划署环境影响评估小组对《蒙特利尔议定书》范围内替代氟氯化碳气体产生的反式脂肪酸的全球贡献进行了例行评估。据估计,从 2020 年到 2100 年,氟氯化碳替代气体的大气降解将产生 31.5 到 51.9 千兆克的反式脂肪酸(酸当量)。简化模型显示,沉积到海洋中的反式脂肪酸浓度将从 2020 年的 200 纳克/升(酸当量)增加到 736 至 1058 纳克/升(作为 Na 盐),如果吸收仅限于上深海区(海洋顶部 200 米),或者如果分布在整个海洋中,则为 266 至 284 纳克/升(作为 Na 盐)(Madronich 等人,2023 年)。在这些环境浓度下,反式脂肪酸盐对水生和陆生生物无毒性(Berends 等人,1999 年;Boutonnet 等人,1999 年;图 1)。由于反式脂肪酸具有高水溶性和低辛醇-水分配系数对数等物理化学特性,因此不太可能在生物群中积累(Boutonnet 等人,1999 年;Madronich 等人,2024 年)。目前和预测(到 2100 年)海洋中的反式脂肪酸浓度比毒性阈值低几个数量级,对环境健康的风险被评估为微乎其微(图 1;Boutonnet 等人,1999 年;Madronich 等人,2024 年)。20 世纪 90 年代,有人提出了天然来源,而最近对 20 世纪 30 年代至 1999 年期间含氟矿物在工业中的使用情况进行的清查确定,这些使用无法解释 20 世纪末海洋中反式脂肪酸的浓度,并得出结论认为,一定存在尚未完全了解的地质来源(Lindley,2023 年)。最近,人们对地质来源的可能性提出了质疑,主要理由是在深海中检测到反式脂肪酸本身并不能证明存在天然来源,而且人们对所使用的分析方法和报告时有限的采样范围(20 年前)表示担忧,因为此后几乎没有新的数据(Joudan 等人,2021 年)。为了填补这些知识空白并验证地质生成的假设,需要对海洋中的反式脂肪酸进行系统监测,并沿着从推测的天然来源(如火山和热液喷口)到未知来源的梯度进行监测,同时阐明其形成机制。另一个不确定来源是除 CFC 替代品以外的人为来源产生的反式脂肪酸,例如含氟化学品的制造以及含有 -CF3 分子的药品和杀虫剂的降解。添加 -CF3 分子可提供有用的特性,如增强稳定性;不过,这些化合物仍可在环境中发生转化(如通过光解和/或新陈代谢),产生反式脂肪酸。然而,它们对全球反式脂肪酸质量平衡的相对贡献并不确定,因为制造库存和使用数据并不容易获得,而且大多数化合物的降解率还没有定性(Madronich 等人,2024 年)。
{"title":"Trifluoroacetic Acid in the Environment: Consensus, Gaps, and Next Steps","authors":"Mark L. Hanson,&nbsp;Sasha Madronich,&nbsp;Keith Solomon,&nbsp;Mads P. Sulbaek Andersen,&nbsp;Timothy J. Wallington","doi":"10.1002/etc.5963","DOIUrl":"10.1002/etc.5963","url":null,"abstract":"&lt;p&gt;There is ongoing debate about the sources, fate, toxicity, and, ultimately, the ecological risk posed by trifluoroacetic acid (TFA; Brunn et al., &lt;span&gt;2023&lt;/span&gt;; Joudan et al., &lt;span&gt;2021&lt;/span&gt;; Madronich et al., &lt;span&gt;2023&lt;/span&gt;; Scheringer et al., &lt;span&gt;2024&lt;/span&gt;). The debate is sparked in part by TFA's persistence; ubiquity in the environment, especially aquatic ecosystems; and increasing concentrations globally. This Point of Reference provides an overview of the current science, including a distillation of which topics have significant uncertainty or ongoing debate, and suggests the next steps to move our collective understanding of the potential ecological impact of TFA forward.&lt;/p&gt;&lt;p&gt;There is broad scientific consensus on the following: TFA is a short-chain perfluoroalkyl carboxylic acid that contains a single −CF&lt;sub&gt;3&lt;/sub&gt; moiety bound to a carboxyl functional group, is a strong acid with a negative base-10 logarithm of the acid dissociation constant (pKa) of 0.3, and is completely miscible with water. It is an atmospheric degradation product of some ozone-depleting chlorofluorocarbon (CFC) replacements, including several hydrochlorofluorocarbons (HCFCs), hydrofluorocarbons (HFCs), and hydrofluoroolefins (HFOs). These compounds produce TFA through hydrolysis of acyl halides, for example, CF&lt;sub&gt;3&lt;/sub&gt;CFO (trifluoroacetyl fluoride; Wallington et al., &lt;span&gt;1994&lt;/span&gt;), or via secondary photochemistry of trifluoroacetaldehyde (CF&lt;sub&gt;3&lt;/sub&gt;CHO; Sulbaek Andersen et al., &lt;span&gt;2004&lt;/span&gt;). Once in the environment, TFA has no obvious or significant pathway of degradation and will be deprotonated as its freely dissolved salt that will move with flowing water and accumulate in terminal (endorheic) water bodies, especially marine systems (Boutonnet et al., &lt;span&gt;1999&lt;/span&gt;). The Environmental Effects Assessment Panel of the United Nations Environment Programme has routinely assessed global contributions of TFA from replacement CFC gases under the purview of the Montreal Protocol. It is estimated that between 2020 and the year 2100, 31.5 to 51.9 Tg of TFA (acid equivalent) will be produced from the atmospheric degradation of CFC replacement gases. Simplified models show that deposition to the ocean would increase the concentration of TFA from a nominal value of 200 ng L&lt;sup&gt;−1&lt;/sup&gt; (acid equivalent) in 2020 to 736 to 1058 ng L&lt;sup&gt;−1&lt;/sup&gt; (as Na salt) if uptake is limited to the epipelagic zone (top 200 m of the ocean) or 266 to 284 ng L&lt;sup&gt;−1&lt;/sup&gt; (as Na salt) if distributed throughout the ocean (Madronich et al., &lt;span&gt;2023&lt;/span&gt;). The salts of TFA are not toxic to aquatic and terrestrial organisms at these environmental concentrations (Berends et al., &lt;span&gt;1999&lt;/span&gt;; Boutonnet et al., &lt;span&gt;1999&lt;/span&gt;; Figure 1). Because of its physicochemical properties such as high water solubility and low log octanol–water partition coefficient, TFA is unlikely to accumulate in biota (Boutonnet et al., &lt;span&gt;1999&lt;/span&gt;; Madronich e","PeriodicalId":11793,"journal":{"name":"Environmental Toxicology and Chemistry","volume":"43 10","pages":"2091-2093"},"PeriodicalIF":3.6,"publicationDate":"2024-07-30","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://onlinelibrary.wiley.com/doi/epdf/10.1002/etc.5963","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141792185","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"环境科学与生态学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Occurrence and Environmental Risk Assessment of Contaminants of Emerging Concern in Brazilian Surface Waters 巴西地表水中新关注污染物的出现和环境风险评估。
IF 3.6 4区 环境科学与生态学 Q2 ENVIRONMENTAL SCIENCES Pub Date : 2024-07-29 DOI: 10.1002/etc.5953
Thiessa M. A. Oliveira, Adrislaine S. Mansano, Carlos A. Holanda, Tiago S. Pinto, Jonas B. Reis, Eduardo B. Azevedo, Raphael T. Verbinnen, José Lucas Viana, Teresa C. R. S. Franco, Eny M. Vieira

We investigated the occurrence and the environmental risk of eight contaminants of emerging concern (CECs; acetaminophen, naproxen, diclofenac, methylparaben, 17β-estradiol, sulfathiazole, sulfadimethoxine, and sulfamethazine) in three Brazilian water bodies, namely, the Monjolinho River Basin (São Paulo State), the Mogi Guaçu River (São Paulo State), and the Itapecuru River (Maranhão State) in three sampling campaigns. The CECs were only quantified in surface water samples collected at the Monjolinho River Basin. Acetaminophen, naproxen, and methylparaben were detected in the range of <200 to 575.9 ng L−1, <200 to 224.7 ng L−1, and <200 to 303.6 ng L−1, respectively. The detection frequencies of the three measured compounds were between 33% and 67%. The highest concentrations of CECs were associated with intense urbanization and untreated sewage discharge. Furthermore, CEC concentrations were significantly correlated with total organic carbon, electrical conductivity, and dissolved oxygen levels, suggesting that domestic pollution from urban areas is an important source in the distribution of CECs in the Monjolinho River Basin. The environmental risk assessment indicated a high risk for acetaminophen (risk quotient [RQ] values between 2.1 and 5.8), a medium risk for naproxen (RQs between 0.6 and 0.7), and a low risk for methylparaben (RQs < 0.1) to the freshwater biota of the Monjolinho River Basin. Our findings show potential threats of CECs in Brazilian water bodies, especially in vulnerable areas, and reinforce the need for improvements in environmental regulations to include monitoring and control of these compounds in aquatic systems. Environ Toxicol Chem 2024;43:2199–2210. © 2024 SETAC

我们调查了八种新关注污染物(CECs)的发生率和环境风险;对乙酰氨基酚、萘普生、双氯芬酸、苯甲酸甲酯、17β-雌二醇、磺胺噻唑、磺胺二甲氧嘧啶和磺胺甲噁嗪)在巴西三个水体中的存在情况和环境风险进行了调查,这三个水体分别是蒙约利霍河流域(圣保罗州)、莫吉瓜库河(圣保罗州)和伊塔佩库鲁河(马拉尼昂州)。仅在蒙约林霍河流域采集的地表水样本中对 CECs 进行了定量。对乙酰氨基酚、萘普生和苯甲酸甲酯的检测范围分别为-1、-1 和-1。这三种化合物的检测频率介于 33% 和 67% 之间。CEC 的最高浓度与密集的城市化和未经处理的污水排放有关。此外,CEC 的浓度与总有机碳、电导率和溶解氧水平有明显的相关性,这表明城市地区的生活污染是蒙霍林霍河流域 CEC 分布的一个重要来源。环境风险评估结果表明,对乙酰氨基酚的风险较高(风险商[RQ]值介于 2.1 和 5.8 之间),萘普生的风险中等(风险商值介于 0.6 和 0.7 之间),而苯甲酸甲酯的风险较低(风险商值介于 0.6 和 0.7 之间)。
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引用次数: 0
Inconsistent Transcriptomic Responses to Hexabromocyclododecane in Japanese Quail: A Comparative Analysis of Results From Four Different Study Designs. 日本鹌鹑对六溴环十二烷不一致的转录组反应:四种不同研究设计结果的比较分析。
IF 3.6 4区 环境科学与生态学 Q2 ENVIRONMENTAL SCIENCES Pub Date : 2024-07-29 DOI: 10.1002/etc.5955
Paul Béziers, Elena Legrand, Emily Boulanger, Niladri Basu, Jessica D Ewald, Paula Henry, Markus Hecker, Jianguo Xia, Natalie Karouna-Renier, Doug Crump, Jessica Head

Efforts to use transcriptomics for toxicity testing have classically relied on the assumption that chemicals consistently produce characteristic transcriptomic signatures that are reflective of their mechanism of action. However, the degree to which transcriptomic responses are conserved across different test methodologies has seldom been explored. With increasing regulatory demand for New Approach Methods (NAMs) that use alternatives to animal models and high-content approaches such as transcriptomics, this type of comparative analysis is needed. We examined whether common genes are dysregulated in Japanese quail (Coturnix japonica) liver following sublethal exposure to the flame retardant hexabromocyclododecane (HBCD), when life stage and test methodologies differ. The four exposure scenarios included one NAM: Study 1-early-life stage (ELS) exposure via a single egg injection, and three more traditional approaches; Study 2-adult exposure using a single oral gavage; Study 3-ELS exposure via maternal deposition after adults were exposed through their diet for 7 weeks; and Study 4-ELS exposure via maternal deposition and re-exposure of nestlings through their diet for 17 weeks. The total number of differentially expressed genes (DEGs) detected in each study was variable (Study 1, 550; Study 2, 192; Study 3, 1; Study 4, 3) with only 19 DEGs shared between Studies 1 and 2. Factors contributing to this lack of concordance are discussed and include differences in dose, but also quail strain, exposure route, sampling time, and HBCD stereoisomer composition. The results provide a detailed overview of the transcriptomic responses to HBCD at different life stages and routes of exposure in a model avian species and highlight certain challenges and limits of comparing transcriptomics across different test methodologies. Environ Toxicol Chem 2024;00:1-11. © 2024 The Author(s). Environmental Toxicology and Chemistry published by Wiley Periodicals LLC on behalf of SETAC.

利用转录组学进行毒性测试的努力通常依赖于这样一种假设,即化学品会持续产生反映其作用机制的特征性转录组特征。然而,人们很少探讨不同测试方法的转录组反应在多大程度上是一致的。随着监管部门对使用动物模型和转录组学等高内涵方法以外的新方法(NAM)的需求不断增加,这种类型的比较分析非常必要。我们研究了日本鹌鹑(Coturnix japonica)肝脏在亚致死暴露于阻燃剂六溴环十二烷(HBCD)后,当生命阶段和测试方法不同时,常见基因是否会发生失调。四种暴露情景包括一种营养物质:研究 1--通过单次卵注射进行生命早期阶段(ELS)暴露,以及三种更传统的方法;研究 2--通过单次口服灌胃进行成体暴露;研究 3--在成体通过饮食暴露 7 周后,通过母体沉积进行 ELS 暴露;以及研究 4--通过母体沉积进行 ELS 暴露,并让雏鸟通过饮食再次暴露 17 周。每项研究中检测到的差异表达基因(DEG)总数各不相同(研究1,550个;研究2,192个;研究3,1个;研究4,3个),研究1和研究2中只有19个差异表达基因是相同的。研究讨论了造成这种不一致的因素,包括剂量差异、鹌鹑品系差异、暴露途径差异、采样时间差异以及六溴环十二烷立体异构体成分差异。研究结果提供了鸟类模型物种在不同生命阶段和暴露途径中对六溴环十二烷转录组反应的详细概述,并强调了比较不同测试方法中转录组的某些挑战和限制。环境毒物化学 2024;00:1-11。© 2024 The Author(s).环境毒理学与化学》由 Wiley Periodicals LLC 代表 SETAC 出版。
{"title":"Inconsistent Transcriptomic Responses to Hexabromocyclododecane in Japanese Quail: A Comparative Analysis of Results From Four Different Study Designs.","authors":"Paul Béziers, Elena Legrand, Emily Boulanger, Niladri Basu, Jessica D Ewald, Paula Henry, Markus Hecker, Jianguo Xia, Natalie Karouna-Renier, Doug Crump, Jessica Head","doi":"10.1002/etc.5955","DOIUrl":"https://doi.org/10.1002/etc.5955","url":null,"abstract":"<p><p>Efforts to use transcriptomics for toxicity testing have classically relied on the assumption that chemicals consistently produce characteristic transcriptomic signatures that are reflective of their mechanism of action. However, the degree to which transcriptomic responses are conserved across different test methodologies has seldom been explored. With increasing regulatory demand for New Approach Methods (NAMs) that use alternatives to animal models and high-content approaches such as transcriptomics, this type of comparative analysis is needed. We examined whether common genes are dysregulated in Japanese quail (Coturnix japonica) liver following sublethal exposure to the flame retardant hexabromocyclododecane (HBCD), when life stage and test methodologies differ. The four exposure scenarios included one NAM: Study 1-early-life stage (ELS) exposure via a single egg injection, and three more traditional approaches; Study 2-adult exposure using a single oral gavage; Study 3-ELS exposure via maternal deposition after adults were exposed through their diet for 7 weeks; and Study 4-ELS exposure via maternal deposition and re-exposure of nestlings through their diet for 17 weeks. The total number of differentially expressed genes (DEGs) detected in each study was variable (Study 1, 550; Study 2, 192; Study 3, 1; Study 4, 3) with only 19 DEGs shared between Studies 1 and 2. Factors contributing to this lack of concordance are discussed and include differences in dose, but also quail strain, exposure route, sampling time, and HBCD stereoisomer composition. The results provide a detailed overview of the transcriptomic responses to HBCD at different life stages and routes of exposure in a model avian species and highlight certain challenges and limits of comparing transcriptomics across different test methodologies. Environ Toxicol Chem 2024;00:1-11. © 2024 The Author(s). Environmental Toxicology and Chemistry published by Wiley Periodicals LLC on behalf of SETAC.</p>","PeriodicalId":11793,"journal":{"name":"Environmental Toxicology and Chemistry","volume":" ","pages":""},"PeriodicalIF":3.6,"publicationDate":"2024-07-29","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141787646","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"环境科学与生态学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Characterization of The Permeation Properties of Membrane Filters and Sorption Properties of Sorbents Used for Polar Organic Chemical Integrative Samplers 极性有机化学综合采样器所用膜过滤器的渗透特性和吸附剂的吸附特性的表征。
IF 3.6 4区 环境科学与生态学 Q2 ENVIRONMENTAL SCIENCES Pub Date : 2024-07-26 DOI: 10.1002/etc.5957
Miyu Moriya, Kazushi Noro, Aika Nagaosa, Arisa Banno, Junko Ono, Takashi Amagai, Yoshinori Yabuki

Polar organic chemical integrative samplers (POCIS) are promising devices for measuring the time-weighted average concentrations of hydrophilic compounds in aquatic environments. However, the mechanisms underlying compound uptake by POCIS remain unclear. We investigated the permeation kinetics of polyethersulfone and polytetrafluoroethylene membrane filters, and the sorption kinetics of Oasis HLB (Waters), Envi-Carb (Supelco), and Oasis WAX (Waters) sorbents. The log octanol−water partition coefficient (KOW) values of the 19 targeted compounds ranged from −0.55 to 6.0. The overall mass-transfer coefficients were negatively correlated with KOW, indicating that interactions between hydrophobic compounds and the membrane inhibit permeation. The sorption rate coefficient showed no correlation with KOW and depended on the type of sorbent used. These results imply that the uptake of highly hydrophilic compounds by POCIS is determined by both the membrane and the sorbent kinetics; however, membrane kinetics dominate the uptake of hydrophobic compounds. Environ Toxicol Chem 2024;43:2115–2121. © 2024 SETAC

极地有机化学综合采样器(POCIS)是测量水生环境中亲水性化合物时间加权平均浓度的理想设备。然而,极性有机化学综合采样器吸收化合物的机理仍不清楚。我们研究了聚醚砜和聚四氟乙烯膜过滤器的渗透动力学,以及 Oasis HLB(沃特斯)、Envi-Carb(Supelco)和 Oasis WAX(沃特斯)吸附剂的吸附动力学。19 种目标化合物的辛醇-水分配系数(KOW)对数值从 -0.55 到 6.0 不等。总体质量转移系数与 KOW 呈负相关,表明疏水性化合物与膜之间的相互作用抑制了渗透。吸附速率系数与 KOW 无关,取决于所用吸附剂的类型。这些结果表明,POCIS 对高亲水性化合物的吸收是由膜和吸附剂动力学共同决定的;然而,膜动力学对疏水性化合物的吸收起主导作用。环境毒物化学 2024;00:1-7。© 2024 SETAC.
{"title":"Characterization of The Permeation Properties of Membrane Filters and Sorption Properties of Sorbents Used for Polar Organic Chemical Integrative Samplers","authors":"Miyu Moriya,&nbsp;Kazushi Noro,&nbsp;Aika Nagaosa,&nbsp;Arisa Banno,&nbsp;Junko Ono,&nbsp;Takashi Amagai,&nbsp;Yoshinori Yabuki","doi":"10.1002/etc.5957","DOIUrl":"10.1002/etc.5957","url":null,"abstract":"<p>Polar organic chemical integrative samplers (POCIS) are promising devices for measuring the time-weighted average concentrations of hydrophilic compounds in aquatic environments. However, the mechanisms underlying compound uptake by POCIS remain unclear. We investigated the permeation kinetics of polyethersulfone and polytetrafluoroethylene membrane filters, and the sorption kinetics of Oasis HLB (Waters), Envi-Carb (Supelco), and Oasis WAX (Waters) sorbents. The log octanol−water partition coefficient (<i>K</i><sub>OW</sub>) values of the 19 targeted compounds ranged from −0.55 to 6.0. The overall mass-transfer coefficients were negatively correlated with <i>K</i><sub>OW</sub>, indicating that interactions between hydrophobic compounds and the membrane inhibit permeation. The sorption rate coefficient showed no correlation with <i>K</i><sub>OW</sub> and depended on the type of sorbent used. These results imply that the uptake of highly hydrophilic compounds by POCIS is determined by both the membrane and the sorbent kinetics; however, membrane kinetics dominate the uptake of hydrophobic compounds. <i>Environ Toxicol Chem</i> 2024;43:2115–2121. © 2024 SETAC</p>","PeriodicalId":11793,"journal":{"name":"Environmental Toxicology and Chemistry","volume":"43 10","pages":"2115-2121"},"PeriodicalIF":3.6,"publicationDate":"2024-07-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141757886","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"环境科学与生态学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
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Environmental Toxicology and Chemistry
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