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Distribution of semi-volatile organic compounds, metals, and biological activities in two industrialized cities in Ontario, Canada using passive air sampling 利用被动空气采样分析加拿大安大略省两个工业化城市中半挥发性有机化合物、金属和生物活性的分布。
IF 3.9 3区 环境科学与生态学 Q1 CHEMISTRY, ANALYTICAL Pub Date : 2025-09-24 DOI: 10.1039/D5EM00493D
Emmanuel C. Tolefe, Robert Healy, Sonya Kleywegt, Andre J. Simpson, Myrna J. Simpson and Karl J. Jobst

Industrial emissions contribute to air pollution in industrialized cities in North America, where higher concentrations of chemicals are linked to adverse effects on human health. In the present study, polyurethane foam passive air samplers (PUF-PAS) were deployed over a one-year period in two industrialized cities (5 sites per city – rural, residential, and urban) to determine the spatial and temporal distribution of 30 semi-volatile organic compounds (SVOCs) and 12 metals. Targeted SVOCs included polychlorinated biphenyls (PCBs), flame retardants (PBDEs and TDCPP), and organochlorine pesticides (OCPs; cis-chlordane, endosulfan I and 4,4′-DDE), and most pollutants were elevated at industrial locations. The annual average air concentrations of PCBs, PBDEs and OCPs ranged between 17–631 pg m−3, while those of the polycyclic aromatic hydrocarbons (PAHs) ranged from 2–42 ng m−3. Concentrations of benzo[a]pyrene were greatest during the Winter and Spring, and exceeded the ambient air quality criterion (0.01 ng m−3) at all sites (0.03–0.50 ng m−3). Iron was the most abundant metal detected, and its spatial distribution likely reflected the presence of steel production. Chemical activated luciferase gene expression (CALUX®) assays for estrogenicity were below detection limits, while anti-androgenicity activity was measured at all sites with the greatest activity observed at locations most impacted by industrial emissions.

工业排放加剧了北美工业化城市的空气污染,在这些城市,较高浓度的化学品与对人类健康的不利影响有关。在本研究中,聚氨酯泡沫被动空气采样器(PUF-PAS)在两个工业化城市(每个城市5个站点-农村,住宅和城市)进行了为期一年的研究,以确定30种半挥发性有机化合物(SVOCs)和12种金属的时空分布。目标SVOCs包括多氯联苯(PCBs)、阻燃剂(PBDEs和TDCPP)和有机氯农药(OCPs;顺氯丹、硫丹I和4,4'-DDE),大多数污染物在工业场所升高。多氯联苯、多溴二苯醚和OCPs的年平均空气浓度在17-631微克/立方米之间,而多环芳烃(PAHs)的年平均空气浓度在2-42微克/立方米之间。苯并[a]芘的浓度在冬季和春季最高,在所有站点(0.03 ~ 0.50 ng m-3)均超过环境空气质量标准(0.01 ng m-3)。铁是检测到的最丰富的金属,其空间分布可能反映了钢铁生产的存在。化学激活的荧光素酶基因表达(CALUX®)测定的雌激素活性低于检测限,而抗雄激素活性在所有地点都被测量,在受工业排放影响最大的地点观察到最大的活性。
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引用次数: 0
Correction: Tiny pollutants, big consequences: investigating the influence of nano- and microplastics on soil properties and plant health with mitigation strategies 更正:微小的污染物,巨大的后果:研究纳米和微塑料对土壤特性和植物健康的影响,并制定缓解战略。
IF 3.9 3区 环境科学与生态学 Q1 CHEMISTRY, ANALYTICAL Pub Date : 2025-09-23 DOI: 10.1039/D5EM90034D
Wael Hamd, Vanessa El Bitar, Mantoura Nakad and Elie A. Daher

Correction for ‘Tiny pollutants, big consequences: investigating the influence of nano- and microplastics on soil properties and plant health with mitigation strategies’ by W. Hamd et al., Environ. Sci.: Processes Impacts, 2025, 27, 860–877, https://doi.org/10.1039/D4EM00688G.

对《微小的污染物,巨大的后果:研究纳米和微塑料对土壤特性和植物健康的影响及其缓解策略》(W. Hamd等人,Environ)的更正。科学。:过程影响,2025,27,860-877,https://doi.org/10.1039/D4EM00688G。
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引用次数: 0
Why you should triple-check fluoride data in PFAS destruction and environmental fluorine balance 为什么要反复检查PFAS破坏和环境氟平衡中的氟化物数据。
IF 3.9 3区 环境科学与生态学 Q1 CHEMISTRY, ANALYTICAL Pub Date : 2025-09-19 DOI: 10.1039/D5EM00502G
Mohamed Ateia and Fuhar Dixit

Accurate quantification of inorganic fluoride (F) release is an essential metric for evaluating the efficacy of poly- and perfluoroalkyl substance (PFAS) degradation processes. However, current analytical methods for F measurement, including ion chromatography (IC), the use of ion selective electrodes (ISEs), and combustion ion chromatography (CIC), possess inherent limitations and susceptibility to interferences within complex environmental matrices. This perspective critically examines these under-recognized analytical pitfalls, such as the co-elution of inorganic fluoride with short-chain organic acids in IC, the inherent sensitivity limitations and stability issues of ISEs at trace concentrations, and the variable recovery of ultra-short-chain or volatile fluorinated species in combustion-based sum parameter analyses. We explain how these analytical discrepancies can lead to mischaracterization of defluorination efficiency and potentially result in overestimation of technological performance, misinformed risk assessments, and regulatory ambiguity. We propose a series of methodological recommendations, emphasizing the routine application of hyphenated techniques such as IC-mass spectrometry (IC-MS) for enhanced F validation, and the strategic utilization of fluorine-19 nuclear magnetic resonance (19F NMR) spectroscopy for comprehensive tracking of diverse organofluorine species. Emphasizing analytical cross-validation and holistic fluorine mass balance approaches is paramount for enabling reliable advancements in PFAS remediation.

准确定量无机氟(F-)释放是评价多氟和全氟烷基物质(PFAS)降解过程有效性的重要指标。然而,目前用于测量F-的分析方法,包括离子色谱法(IC)、离子选择电极法(ISEs)和燃烧离子色谱法(CIC),在复杂的环境基质中具有固有的局限性和对干扰的敏感性。这一观点批判性地审视了这些未被认识到的分析陷阱,例如无机氟与短链有机酸在集成电路中的共洗脱,在痕量浓度下集成电路固有的灵敏度限制和稳定性问题,以及在基于燃烧的和参数分析中超短链或挥发性氟化物质的可变回收率。我们解释了这些分析差异如何导致对除氟效率的错误描述,并可能导致对技术性能的高估、错误的风险评估和监管模糊。我们提出了一系列方法建议,强调常规应用ic -质谱(IC-MS)等联用技术来增强F-验证,以及战略性地利用氟-19核磁共振(19F NMR)光谱来综合跟踪各种有机氟物种。强调分析交叉验证和整体氟质量平衡方法对于实现PFAS修复的可靠进展至关重要。
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引用次数: 0
Uncovering the aerobic degradation dynamics of polystyrene (PS) and polyethylene (PE) by mealworms through real-time oxygen monitoring 通过实时氧监测揭示了粉虫对聚苯乙烯(PS)和聚乙烯(PE)的好氧降解动力学。
IF 3.9 3区 环境科学与生态学 Q1 CHEMISTRY, ANALYTICAL Pub Date : 2025-09-19 DOI: 10.1039/D5EM00454C
Suleman Shahzad, Fida Hussain, Syed Ejaz Hussain Mehdi, Aparna Sharma, Woochang Kang, Sandesh Pandey, Hakwon Yoon, Youri Yang, Mostafa Rahimnejad and Sang Eun Oh

Mealworm larvae (Tenebrio molitor) exhibit the potential for biodegrading synthetic plastics, providing a sustainable strategy to reduce plastic waste. Real-time data on plastic consumption rates and degradation mechanisms, particularly those linked to oxygen consumption, remain limited. This study aimed to quantify the ability of mealworms to consume commercial plastics—polystyrene (PS) and polyethylene (PE)—over a 28 day period under controlled conditions (75% ± 5% humidity, 25 ± 0.5 °C) using a respirometer. Twenty-eight-day survival rates exceeded 80% in plastic-fed groups, versus 44.2% in the unfed control. Daily plastic consumption per 100 larvae was 15.9 ± 0.5 mg (PS) and 17.9 ± 0.9 mg (PE). Reductions in the molecular weights (Mw, Mn, and Mz) of residual PS and PE in larval frass, compared to feedstock, confirmed plastic depolymerization and biodegradation. GC-MS identified surface chemical changes with oxygen-rich functional groups and short alkanes, while 1H-NMR and FTIR analyses revealed chemical modifications consistent with the partial oxidation of the polymer. The gut microbiome of T. molitor adapted significantly to PS and PE exposure, reshaping microbial diversity and ecological niches. Notably, Spiroplasma sp., Lactococcus sp., and Enterococcus sp. were associated with all four plastics, whereas Staphylococcus sp. and Providencia sp. played key roles in PS metabolism. Our finding demonstrates for the first time that oxygen consumption can serve as a quantitative indicator of plastic biodegradation, highlighting the mealworm gut microbiome as a promising tool for plastic biodegradation while expanding scientific insights into its microbial functions.

粉虫幼虫(tenbrio molitor)具有生物降解合成塑料的潜力,为减少塑料废物提供了一种可持续的策略。关于塑料消耗率和降解机制的实时数据,特别是与氧气消耗有关的数据仍然有限。本研究旨在量化粉虫在控制条件下(75%±5%湿度,25±0.5°C) 28天内消耗商业塑料(聚苯乙烯(PS)和聚乙烯(PE)的能力。塑料喂养组的28天存活率超过80%,而未喂食组的存活率为44.2%。每100只幼虫日塑料消耗量分别为15.9±0.5 mg (PS)和17.9±0.9 mg (PE)。与原料相比,幼虫草中残余PS和PE的分子量(Mw, Mn和Mz)降低,证实了塑料解聚和生物降解。GC-MS鉴定了表面富氧官能团和短链烷烃的化学变化,而1H-NMR和FTIR分析显示了与聚合物部分氧化一致的化学修饰。黄颡鱼肠道微生物组对PS和PE暴露具有显著的适应性,重塑了微生物多样性和生态位。值得注意的是,螺原体、乳球菌和肠球菌与所有四种塑料都有关,而葡萄球菌和普罗维登斯在PS代谢中起关键作用。我们的发现首次证明了氧气消耗可以作为塑料生物降解的定量指标,突出了粉虫肠道微生物组作为塑料生物降解的有前途的工具,同时扩大了对其微生物功能的科学见解。
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引用次数: 0
Critical biotransformation half-lives of chemicals in air-breathing wildlife to assess food-chain bioaccumulation and biomagnification 化学物质在呼吸空气的野生动物体内的关键生物转化半衰期,以评估食物链的生物积累和生物放大。
IF 3.9 3区 环境科学与生态学 Q1 CHEMISTRY, ANALYTICAL Pub Date : 2025-09-18 DOI: 10.1039/D5EM00220F
Roman Ashauer

Biomagnification, the process by which chemical concentrations increase in organisms at higher trophic levels, can pose significant risks to wildlife and ecosystems. Despite its importance, our understanding of species-specific differences in biomagnification potential remains limited. The analysis of the critical biotransformation half-life, the maximum half-life to avoid biomagnification of a chemical, can help address this gap. Here, I present a comprehensive analysis of critical biotransformation half-lives across diverse air-breathing wildlife species, providing novel insights into the factors influencing biomagnification. By constructing species-specific contour plots in chemical partition space, I reveal substantial variations in biomagnification potential among different organisms, with differences in critical biotransformation half-lives reaching more than two orders of magnitude. These substantial interspecies differences underscore the need for species-specific biotransformation data and biomagnification modelling. This analysis also demonstrates that model normalisation methods significantly impact these species-specific differences, suggesting that the choice of normalisation can alter biomagnification assessments. I further delineate the chemical partition space regions where elimination is dominated by urination versus respiration, highlighting important interspecies variations. Finally, I introduce a weight-of-evidence approach for assessing potential food-chain biomagnification, illustrated through a case study on methoxychlor, which is a generalizable approach that differs from current approaches by its stronger focus on biotransformation. A critical discussion of allometric scaling and sources of uncertainty identifies further research needs. This work enhances our ability to predict and assess biomagnification risks across diverse ecosystems and species, offering valuable tools for environmental risk assessment and conservation efforts.

生物放大是指处于较高营养水平的生物体中化学物质浓度增加的过程,它可能对野生动物和生态系统构成重大风险。尽管它很重要,但我们对生物放大潜力的物种特异性差异的理解仍然有限。关键生物转化半衰期的分析,最大半衰期,以避免生物放大的化学物质,可以帮助解决这一差距。在这里,我提出了一个综合分析的关键生物转化半衰期在不同的呼吸空气的野生动物物种,提供新的见解影响生物放大的因素。通过在化学分区空间中构建物种特异性等高线图,我揭示了不同生物之间生物放大潜力的实质性变化,关键生物转化半衰期的差异达到两个数量级以上。这些巨大的物种间差异强调了对物种特异性生物转化数据和生物放大模型的需求。该分析还表明,模型归一化方法显著影响这些物种特异性差异,表明归一化的选择可以改变生物放大评估。我进一步描绘了化学分区空间区域,其中排尿和呼吸占主导地位,突出了重要的物种间差异。最后,我介绍了一种评估潜在食物链生物放大的证据权重方法,通过甲氧氯的案例研究来说明,这是一种可推广的方法,与目前的方法不同,它更侧重于生物转化。对异速缩放和不确定性来源的关键讨论确定了进一步的研究需求。这项工作提高了我们预测和评估不同生态系统和物种的生物放大风险的能力,为环境风险评估和保护工作提供了有价值的工具。
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引用次数: 0
Protists as potential microbial tools for environmental microplastic remediation: a mini review 原生生物作为环境微塑料修复的潜在微生物工具:综述。
IF 3.9 3区 环境科学与生态学 Q1 CHEMISTRY, ANALYTICAL Pub Date : 2025-09-17 DOI: 10.1039/D5EM00623F
Sarika Kumari, Komal A. Chandarana and Natarajan Amaresan

Microplastics (MPs) are persistent pollutants that pose serious ecological and health hazards across terrestrial and aquatic ecosystems. Compared with physical and chemical degradation methods, the biological degradation of MPs is more pronounced and eco-friendlier. Although bacterial and fungal contributions to MP biodegradation have been extensively studied, the role of protists remains comparatively underexplored. Earlier laboratory studies have demonstrated that various protistan taxa can ingest latex microspheres through phagocytosis and influence their fate in an ecosystem. However, beyond ingestion and transfer, the potential of protists to transform and partially degrade MPs via enzymatic or oxidative processes has only recently attracted attention. Therefore, beyond existing summaries on protist–latex bead interactions, this review proposes a novel conceptual framework that not only positions protists as vectors that transfer MPs within food webs, but also as active agents in degradation processes and facilitators of microbial colonization. By introducing emerging evidence, we highlight protists as overlooked yet promising components of MP fate and outline future research directions to establish them as part of integrated microbial tools for environmental microplastic remediation.

微塑料是一种持久性污染物,对陆地和水生生态系统造成严重的生态和健康危害。与物理和化学降解方法相比,生物降解MPs更明显,更环保。虽然细菌和真菌对MP生物降解的贡献已经被广泛研究,但原生生物的作用仍然相对较少。早期的实验室研究表明,各种原生生物类群可以通过吞噬作用摄入乳胶微球,并影响其在生态系统中的命运。然而,除了摄取和转移之外,原生生物通过酶或氧化过程转化和部分降解MPs的潜力直到最近才引起人们的注意。因此,除了现有的关于原生生物与乳胶珠相互作用的综述之外,本综述提出了一个新的概念框架,该框架不仅将原生生物定位为在食物网中转移MPs的载体,而且还将其定位为降解过程中的活性剂和微生物定植的促进者。通过介绍新出现的证据,我们强调原生生物是MP命运中被忽视但有希望的组成部分,并概述了未来的研究方向,以使它们成为环境微塑料修复的综合微生物工具的一部分。
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引用次数: 0
Impact of labile organic carbon and manganese oxide on chromium and vanadium subsurface mobility: evidence from laboratory incubation experiments 不稳定有机碳和氧化锰对铬和钒地下迁移率的影响:来自实验室孵化实验的证据。
IF 3.9 3区 环境科学与生态学 Q1 CHEMISTRY, ANALYTICAL Pub Date : 2025-09-16 DOI: 10.1039/D5EM00115C
Fatai O. Balogun, Markus W. Koeneke, Hannah R. Peel, David S. Vinson, Owen W. Duckworth and Matthew L. Polizzotto

Chromium (Cr) and vanadium(V) are redox-active, geogenic contaminants observed to co-occur in groundwater in the North Carolina (NC) Piedmont region. On a landscape-scale, factors controlling Cr and V solubilization to groundwater in the Piedmont are understood to be largely associated with the regional geology. However, the specific mechanisms mediating (bio)geochemical interactions among heterogeneous geologic materials and redox active chemical inputs in the subsurface are poorly understood. The specific goal of this research was to elucidate the chemical controls on the solubilization of Cr and V from saprolite – chemically weathered rock between soil and bedrock – to groundwater. We conducted 40-day batch incubation experiments using chemically variable saprolites from the NC Piedmont to evaluate dynamics of Cr and V solubilization as influenced by interactions between common chemical inputs. Organic carbon (citric acid) additions stimulated dissolution of Cr and V to the aqueous phase, with abiotic controls generating greater concentrations of Cr and V than biotic incubations. Addition of the oxidant manganese (Mn)-oxide suppressed solubilization of Cr and V from the saprolites. Across all experiments, dissolved Cr and V concentrations were positively correlated (R2 = 0.81–0.99) with dissolved iron (Fe) concentrations. Overall, these results highlight how organic carbon inputs can modulate the cycling and solubilization of Cr and V in heterogeneous media, and our results may be impactful in making better predictive and vulnerability assessments plans, particularly in delineating abiotic vs. biotic roles driving Cr and V dissolution to groundwater.

铬(Cr)和钒(V)是在北卡罗来纳州皮埃蒙特地区的地下水中发现的具有氧化还原活性的地质污染物。在景观尺度上,控制山前地区Cr和V向地下水溶解的因素主要与区域地质有关。然而,在非均质地质物质和地下氧化还原活性化学物质之间介导(生物)地球化学相互作用的具体机制尚不清楚。本研究的具体目的是阐明腐岩体(土壤和基岩之间的化学风化岩石)向地下水增溶Cr和V的化学控制。我们利用NC山前地区化学变化的腐绿岩进行了为期40天的间歇培养实验,以评估常见化学输入之间相互作用对Cr和V增溶作用的影响。添加有机碳(柠檬酸)刺激Cr和V溶解到水相中,非生物对照比生物培养产生更高的Cr和V浓度。氧化锰的加入抑制了腐殖岩中Cr和V的增溶。在所有实验中,溶解Cr和V浓度与溶解铁(Fe)浓度呈正相关(R2 = 0.81-0.99)。总的来说,这些结果强调了有机碳输入如何调节非均质介质中Cr和V的循环和增溶,我们的结果可能对制定更好的预测和脆弱性评估计划有影响,特别是在描述驱动Cr和V溶解到地下水的非生物和生物作用方面。
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引用次数: 0
Modified MAGIC model to assess and predict acidification effects on water chemistry changes in Taihu lake, China 修正MAGIC模型评估和预测酸化对太湖水体化学变化的影响。
IF 3.9 3区 环境科学与生态学 Q1 CHEMISTRY, ANALYTICAL Pub Date : 2025-09-15 DOI: 10.1039/D5EM00081E
Taoran Shi, Xiaoke Zhuo, Gaoying Xu, Jinbiao Ma, Juntao Fan and Tao Yu

Acid deposition, nitrogen (N) fertilizer and wastewater discharge are multiple stressors producing great impacts on natural water chemistry. However, few studies have quantitatively estimated the effects of these stressors on Taihu water chemistry. Here, the MAGIC model was used to simulate and predict long-term changes in lake water chemistry after adaptive modifications. Long term historical water chemistry data and our field data on soil properties were used to calibrate the model. The result indicated that Cl, Na+, and SO42− were the most sensitive to wastewater discharges, resulting in around an 80% increase in Cl and Na+; and after “wastewater calibration” the modelled results were in good agreement with calculated ones. Modelled Ca2+ and Mg2+ losses were consistent with measured results before 2000, and the acid deposition-induced effect was not different from the combined effect of acid deposition and N fertilization application; while after that base cation losses caused by dual acidification were significantly higher than those caused by acid deposition alone, which corresponded well with the N fertilizer consumption and SO2 emissions. The modelled results indicated that after 2000, the annual loss of Ca2+ and Mg2+ caused by double acidification (acid deposition and N fertilization) was 27% and 11% higher than that caused by acid deposition, respectively. The MAGIC prediction based on different scenarios showed that the reduction of wastewater discharge would effectively inhibit the increase of Cl, Na+, and SO42−, while the effect of acidification would last longer than expected even under SO2 reduction. This work is expected to provide a scientific basis for integrated watershed management and recovery planning.

酸沉降、氮肥和废水排放是对天然水化学产生重大影响的多重应激源。然而,很少有研究定量地评估这些压力源对太湖水化学的影响。本研究采用MAGIC模型模拟和预测自适应修正后湖泊水化学的长期变化。长期的历史水化学数据和我们的土壤性质的实地数据被用来校准模型。结果表明,Cl-、Na+和SO42-对废水排放最敏感,导致Cl-和Na+增加80%左右;经“废水标定”后,模拟结果与计算结果吻合较好。模拟的Ca2+和Mg2+损失与2000年以前的实测结果一致,酸沉降的效应与酸沉降和施氮的联合效应没有差异;此后,双酸化引起的碱阳离子损失显著高于单酸沉降,这与氮肥消耗和SO2排放相吻合。模拟结果表明,2000年以后,双酸化(酸沉降和施氮)造成的Ca2+和Mg2+的年损失量分别比酸沉降造成的高27%和11%。基于不同情景的MAGIC预测表明,减少废水排放可以有效抑制Cl-、Na+和SO42-的增加,而酸化效果即使在SO2减少的情况下也会比预期持续更长时间。该研究可为流域综合管理和恢复规划提供科学依据。
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引用次数: 0
Transfer learning for transient NOx, PN and THC emission prediction of non-road diesel engines based on NRTC experiments 基于NRTC实验的非道路柴油机瞬态NOx、PN和THC排放预测迁移学习
IF 3.9 3区 环境科学与生态学 Q1 CHEMISTRY, ANALYTICAL Pub Date : 2025-09-11 DOI: 10.1039/D5EM00321K
Wen Zeng, Haiyi Wang, Feng Zhou, Jianqin Fu, Tao Wen, Kainan Yuan and Xiongbo Duan

This study introduces a novel task transfer learning framework for predicting transient emissions (NOx, PN, and THC) in non-road diesel engines. Our key innovation lies in eliminating model re-optimization through a fixed-architecture approach where pretrained hyperparameters are preserved and only task-specific layers are fine-tuned. Validated on NRTC data across all emission transfer scenarios, the method achieves near-identical accuracy to pretrained models (R2 difference ≤0.0044), peak R2 values of 98.87% (NOx), 99.54% (PN), and 99.52% (THC) and computational cost reduction by 72% versus conventional methods. The framework surpasses operational vehicle sensor accuracy and matches laboratory-grade equipment precision. Analysis confirms the efficacy of transfer learning for emission prediction and establishes an efficient pre-trained model organization paradigm.

本研究引入了一种新的任务迁移学习框架,用于预测非道路柴油发动机的瞬态排放(NOx, PN和THC)。我们的关键创新在于通过固定架构方法消除了模型重新优化,其中保留了预训练的超参数,并且仅对特定任务的层进行微调。在所有排放转移情景下的NRTC数据上验证,该方法与预训练模型的准确率接近(R2差≤0.0044),峰值R2值为98.87% (NOx), 99.54% (PN)和99.52% (THC),计算成本比传统方法降低72%。该框架超过了操作车辆传感器的精度,并匹配实验室级设备的精度。分析证实了迁移学习对排放预测的有效性,并建立了一个有效的预训练模型组织范式。
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引用次数: 0
Molecular docking for screening chemicals of environmental health concern: insight from a case study on bisphenols 筛选环境健康关注的化学品的分子对接:来自双酚类案例研究的见解。
IF 3.9 3区 环境科学与生态学 Q1 CHEMISTRY, ANALYTICAL Pub Date : 2025-09-10 DOI: 10.1039/D5EM00084J
Samira Norouzi, Noah Nahmiach, German Perez, Ying Zhu, Gilles H. Peslherbe, Derek C. G. Muir and Xianming Zhang

To explore the use of molecular docking as a high throughput in silico screening tool for identifying chemicals of environmental health concern, we conducted a case study to assess endocrine disruption effects due to targeting of nuclear receptors (NRs) by chemicals with backbone structures like bisphenols, but with varied functional groups. The molecular docking analysis elucidates how functional groups of the chemicals, such as NH2, Cl, and OCH3, influence their interaction with the human estrogen receptor alpha (hERα), a key player in endocrine regulation. Through comparative docking analysis, we examined how bisphenol analogs interact with three distinct conformations of hERα: the apo structure and two structures with bound agonist and antagonist ligands. Water molecules within the protein and surrounding the ligand binding domain (LBD) were found to have little impact on the affinity of compounds binding to the receptor across various conformations. This can be attributed to the hydrophobic nature of the ligand-binding pocket, which consists mainly of hydrophobic amino acid residues and binding sites. In the assessment of bisphenol analogs compared to well established endocrine disrupting chemicals (EDCs), it was observed that these analogs exhibit characteristics commonly associated with endocrine disruptors. While compounds like BPA and BPF exhibited partial agonist activity, stimulating hERα activity to varying degrees, other compounds displayed non-agonist behavior, suggesting a different mode of interaction with the receptor. Further analysis revealed the significance of specific functional groups, such as hydroxyl or amine groups, on the aromatic ring of these compounds in modulating their binding affinity to hERα. Within the ligand binding site of hERα, amino acid residues Glu353, Arg394, and His524 have the capacity to form hydrogen bonds with hydroxyl or amine groups. Protonation or deprotonation of these groups can further alter their binding affinity, thereby influencing their interaction with estrogen receptors and subsequent estrogenic effects. Via this case study, we demonstrate the potential and provide best practices of using molecular docking as a new approach methodology (NAM) for chemical assessments and regulations.

为了探索分子对接作为一种高通量的硅筛选工具用于识别环境健康关注的化学物质,我们进行了一个案例研究,以评估具有双酚类骨干结构但具有不同功能基的化学物质靶向核受体(nr)所产生的内分泌干扰效应。分子对接分析阐明了化学物质的功能基团,如NH2、Cl和OCH3,如何影响它们与人类雌激素受体α (hERα)的相互作用,hERα是内分泌调节的关键角色。通过比较对接分析,我们研究了双酚类似物如何与hERα的三种不同构象相互作用:载脂蛋白结构和结合激动剂和拮抗剂配体的两种结构。发现蛋白质内部和配体结合域(LBD)周围的水分子对不同构象的化合物与受体结合的亲和力几乎没有影响。这可以归因于配体结合袋的疏水性,它主要由疏水氨基酸残基和结合位点组成。在将双酚类似物与公认的内分泌干扰物(EDCs)进行比较的评估中,观察到这些类似物表现出通常与内分泌干扰物相关的特征。虽然BPA和BPF等化合物表现出部分激动剂活性,不同程度地刺激hERα活性,但其他化合物表现出非激动剂行为,表明与受体的相互作用模式不同。进一步分析揭示了这些化合物芳香环上的特定官能团(如羟基或胺基)在调节其与hERα的结合亲和力方面的重要性。在hERα的配体结合位点,氨基酸残基Glu353、Arg394和His524具有与羟基或胺基形成氢键的能力。这些基团的质子化或去质子化可以进一步改变它们的结合亲和力,从而影响它们与雌激素受体的相互作用和随后的雌激素效应。通过本案例研究,我们展示了分子对接作为化学评估和监管新方法(NAM)的潜力,并提供了最佳实践。
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Environmental Science: Processes & Impacts
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