Environmental Toxicology and Chemistry最新文献

{"title":"Development of the fish invitrome for animal-free environmental risk assessment of chemicals.","authors":"Marion Revel, Ksenia Groh, Jessica Bertoli, Mihai-Ovidiu Degeratu, Melanie Fischer, Stephan Fischer, Jarno Hoekman, Barbara Jozef, Roman Li, Sven Lukas Mosimann, Colette Vom Berg, Anže Županič, Bernhard Truffer, Kristin Schirmer","doi":"10.1093/etojnl/vgaf028","DOIUrl":"https://doi.org/10.1093/etojnl/vgaf028","url":null,"abstract":"<p><p>Given the need to reduce animal testing for environmental risk assessment, we aim to develop a fish invitrome, an alternative fish modular framework capable of predicting chemical toxicity in fish without the use of animals. The central module of the framework is the validated RTgill-W1 cell line assay that predicts fish acute toxicity of chemicals (Organization for Economic Cooperation and Development Test Guideline (OECD TG) 249). Expanding towards prediction of chronic toxicity, the fish invitrome includes two other well-advanced modules for chemical bioaccumulation/biotransformation and inhibition of fish growth. This framework is expected to continuously evolve with the development of modules that predict, for instance, neurotoxicity and reproductive toxicity. We envisage the fish invitrome framework to become part of the broader academic field of New Approach Methodologies (NAMs), where it will remain flexible and open to integration of new developments from research groups around the world. To accelerate the development and uptake of this framework, we strive for transdisciplinarity, integrating both natural and social sciences, along with broader stakeholder interactions. A stepwise socio-technical approach has been chosen, where mainstreaming the fish invitrome involves progressive adoption across various ecotoxicological contexts. The framework will be co-designed with stakeholders from academia, industry, and regulatory bodies. Rather than aiming for immediate regulatory acceptance, this approach aims to build trust and familiarity with fish cell line-based testing among stakeholders. By doing so, it encourages broader use of the framework in practical applications while gradually overcoming institutional, cultural, and technical barriers. Additionally, establishing a clear roadmap for mainstreaming the fish invitrome will help identify and address challenges to its uptake, ensuring a smoother transition to non-organismal testing methodologies.</p>","PeriodicalId":11793,"journal":{"name":"Environmental Toxicology and Chemistry","volume":" ","pages":""},"PeriodicalIF":3.6,"publicationDate":"2025-01-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143064474","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}

{"title":"Developing Adverse Outcome Pathways to support radioecological risk assessment: Challenges and insights.","authors":"E Dufourcq-Sekatcheff, L Quevarec, M-L Delignette-Muller, C Car, J-M Bonzom, R Gilbin, K-E Tollefsen, O Armant, S Frelon","doi":"10.1093/etojnl/vgaf031","DOIUrl":"https://doi.org/10.1093/etojnl/vgaf031","url":null,"abstract":"<p><p>Environmental pollution associated with long term effects, especially in the case of ionizing radiation, poses significant risks to wildlife, necessitating a more nuanced approach to Ecological Risk Assessment (ERA). In radioecology, current methods, as outlined by the International Commission on Radiological Protection (ICRP), focus primarily on exposure and individual/population-level effects, often both suffering a lack of ecological realism due to the nature of data used, and, sidelining a big amount of critical non-individual effects such as sub-individual one like genotoxicity. This review aims to address these gaps by suggesting the integration of New Approach Methods (NAMs) and the Adverse Outcome Pathway (AOP) framework in the field of radioecology. NAMs encompass innovative techniques, such as in silico and in vitro methodologies, that can provide predictive insights without relying solely on traditional animal testing. The AOP framework, developed by the Organization for Economic Cooperation and Development (OECD), structures effects data into a sequence of causally linked events, enabling a clearer understanding of how molecular changes lead to adverse ecological outcomes. In the first section of the review, we explore the challenges of applying AOPs within radioecology, including the complexities of modelling realistic exposure scenarios, the temporal dynamics of effects, and the impacts of multiple stressors. The second section highlights the potential and the application of some NAMs within an AOP framework to contribute improving risk assessment methodologies (in species realism issue and the use of sub-individual data). This part also offers other potential solutions to increase the number of data to be used in ERA as well as their ecological realism, through the use of AOP framework with relevant biological scales and ecological endpoints still uninvestigated in such way. In conclusion, leveraging NAMs and AOPs is much valuable for bridging molecular data and ecological implications, thereby advancing regulatory practices in radioecology and ensuring more comprehensive protection of ecosystems from radiological hazards.</p>","PeriodicalId":11793,"journal":{"name":"Environmental Toxicology and Chemistry","volume":" ","pages":""},"PeriodicalIF":3.6,"publicationDate":"2025-01-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143051986","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}

{"title":"A comprehensive assessment of membrane bioreactor contaminant removal efficacy through analytical chemistry, fish exposures, and microbiome characterization.","authors":"Charles H Christen, Sarah M Elliott, Richard L Kiesling, Alissa VanDenBoom, Satomi Kohno, Carrie E Givens, Heiko L Schoenfuss","doi":"10.1093/etojnl/vgaf027","DOIUrl":"https://doi.org/10.1093/etojnl/vgaf027","url":null,"abstract":"<p><p>Treated municipal wastewater effluent is an important pathway for Contaminants of Emerging Concern (CEC) to enter aquatic ecosystems. As the aging wastewater infrastructure in many industrialized countries requires upgrades or replacement, assessing new treatment technologies in the context of CEC effects may provide additional support for science-based resource management. Here, we used three lines of evidence, analytical chemistry, fish exposure experiments, and fish and water microbiome analysis, to assess the effectiveness of membrane bioreactor treatment (MBR) to replace traditional activated sludge treatment. To do this, we sampled a municipal wastewater treatment plant with a split wastewater stream, a portion of which was treated with an MBR and another via an oxidation ditch (OXI). The OXI and MBR treatments substantially reduced most measured CECs compared to the primary effluent (PRI). Only pesticides and some pharmaceuticals were recalcitrant to both secondary treatment methods. While ammonia toxicity of PRI prevented its inclusion in fish exposure experiments, exposure of fish with waters from the OXI or MBR treated wastewater produced only subtle biological differences with no adverse apical outcomes. These findings were consistent with low chemically derived exposure: activity ratios (EARs) for OXI and MBR. Microbiome analysis of fish and wastewater highlighted the significant reduction of microbial abundance and diversity in the MBR treatment compared to all other treatments. The comparable removal efficacy of CECs in MBR makes it an attractive alternative to traditional OXI, especially when MBR may eliminate the need for tertiary treatment for wastewater disinfection.</p>","PeriodicalId":11793,"journal":{"name":"Environmental Toxicology and Chemistry","volume":" ","pages":""},"PeriodicalIF":3.6,"publicationDate":"2025-01-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143051978","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}

{"title":"Depletion of fenbendazole sulfone residues in Northern Bobwhite (Colinus virginianus) liver following medicated feed treatment.","authors":"Brett J Henry, Cassandra Henry, Dhaval Patel, Matthew Z Brym, Aravindan Kalyanasundaram, Jeremiah Leach, Ronald J Kendall","doi":"10.1093/etojnl/vgaf026","DOIUrl":"https://doi.org/10.1093/etojnl/vgaf026","url":null,"abstract":"<p><p>Northern bobwhite quail (Colinus virginianus) are an important game bird that generates substantial revenue for rural communities and is also an important grassland conservation species. Unfortunately, Northern bobwhite populations have been declining across their range for over 50 years. In the southwest bobwhite range, parasites are suspected to contribute substantially to the decline. To test the relationship of parasites and wild Northern bobwhite populations, an anthelmintic medicated feed was developed. The medicated feed was then tested as part of the U.S. Food and Drug Administration registration process. Because Northern bobwhite are a game species and harvested birds are ingested by people, it was necessary to estimate the tissue clearance rate of the drug. This study examined how quickly the conjugated metabolite fenbendazole sulphone was cleared from quail liver. A validated LC/MS-MS method was used to determine clearance rate from pen-reared northern bobwhite fed the anthelmintic at 110 ppm in feed. Results of the tissue clearance study found the drug never exceeded the maximum allowable concentration of 6 ppm and was cleared from the liver in 9.38 hours. Based on the Center for Veterinary Medicine guidance for industry #3, a 0-day withdrawal period was assigned to the recently registered medicated feed in wild northern bobwhite. Thus, the anthelmintic fenbendazole was shown to be rapidly cleared from Northern bobwhite and represents a viable option for treating wild populations for parasite infections while treated game birds remain safe for human consumption.</p>","PeriodicalId":11793,"journal":{"name":"Environmental Toxicology and Chemistry","volume":" ","pages":""},"PeriodicalIF":3.6,"publicationDate":"2025-01-23","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143028247","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}

{"title":"Influences of gonad developmental stage on ovary selenium concentrations in fish-implications for ovary selenium monitoring.","authors":"Kevin V Brix, Lucinda M Tear, James Elphick, Jennifer Ings, Claire Detering, Meghan Carr, Katherine Raes, Mariah C Arnold, Marko Adzic, Markus Hecker, Adrian de Bruyn, David K DeForest","doi":"10.1093/etojnl/vgaf024","DOIUrl":"https://doi.org/10.1093/etojnl/vgaf024","url":null,"abstract":"<p><p>Monitoring selenium (Se) concentrations in fish ovaries is an important tool for evaluating the ecological risk posed by Se in aquatic systems. Most guidance recommends sampling fish ovaries as closely as possible to when fish spawn on the premise that Se is mobilized from the liver to the ovary during vitellogenesis, and therefore, sampling ovaries during the early phases of oocyte maturation may underestimate egg Se concentrations at the time of spawning. In this study, we evaluated ovary Se data from two species with synchronous oocyte development (Ptychocheilus oregonensis and Prosopium williamsoni), one species with asynchronous oocyte development (Richardsonius balteatus), and one where the mode of development is unclear (Mylocheilus caurinus). A multivariate analysis of ovary Se as a function of fish sampling location, size, and gonado-somatic index (GSI) demonstrated ovary Se was strongly negatively correlated with GSI in fish species with synchronous oocyte development but only weakly correlated in a species with asynchronous development. In R. balteatus, a relationship between expressible (released) egg Se and remaining ovary Se was observed, with egg concentrations ∼54% of ovary concentrations on average. Overall, our findings suggest that current understanding of the mechanisms by which Se is maternally transferred to oocytes is not entirely correct and raises questions regarding how and when during the reproductive cycle Se is mobilized to ovaries. Further, our findings have significant implications for interpretation of ovary Se monitoring data collected from unripe fish. We developed regression-based models to correct ovary Se data that are biased by sampling females not in spawning condition and demonstrate how this bias can impact evaluation of Se risk to fish.</p>","PeriodicalId":11793,"journal":{"name":"Environmental Toxicology and Chemistry","volume":" ","pages":""},"PeriodicalIF":3.6,"publicationDate":"2025-01-23","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143028271","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}

{"title":"Daphnids can safeguard the use of alternative bioassays to the acute fish toxicity test: A focus on neurotoxicity.","authors":"Christoph Schür, Martin Paparella, Christopher Faßbender, Gilly Stoddart, Marco Baity Jesi, Kristin Schirmer","doi":"10.1093/etojnl/vgaf014","DOIUrl":"https://doi.org/10.1093/etojnl/vgaf014","url":null,"abstract":"<p><p>Assessment of potential impacts of chemicals on the environment traditionally involves regulatory standard data requirements for acute aquatic toxicity testing using algae, daphnids and fish (e.g., OECD test guidelines (TG) 201, 202, and 203, respectively), representing different trophic levels. In line with the societal goal to replace or reduce vertebrate animal testing, alternative bioassays were developed to replace testing with fish: the fish cell line RTgill-W1 acute toxicity assay (OECD TG249) and the zebrafish embryo acute toxicity test (zFET, OECD TG236). However, previous studies revealed the lower sensitivity of the RTgill-W1 cell line assay and zFET for some neurotoxic chemicals and allyl alcohol, which is presumably biotransformed in fish to the more toxic acrolein (which is predicted well through the cell line assay). To provide an additional alternative to acute fish toxicity, in this study, we analyzed historic ecotoxicity data for fish and daphnids from the EnviroTox Database. We found a considerable variability in acute fish LC50 and acute daphnids EC50 values, particularly for neurotoxic chemicals. Comparing sensitivity of these taxonomic groups according to different neurotoxicity classification schemes indicates that fish rarely represent the most sensitive trophic level of the two. Exceptions here most prominently include a few cyclodiene compounds, which are no longer marketed, and a chemical group that could be identified through structural alerts. Moreover, daphnids are more sensitive than fish to acrolein. This analysis highlights the potential of the Daphnia acute toxicity test, which is usually a standard regulatory data requirement, in safeguarding the environmental protection level provided by the RTgill-W1 cell line assay and the zFET. This research, rooted in decades of efforts to replace the fish acute toxicity test, shifts the focus from predicting fish toxicity 1-to-1 to emphasizing the protectiveness of alternative methods, paving the way for further eliminating vertebrate tests in environmental toxicology.</p>","PeriodicalId":11793,"journal":{"name":"Environmental Toxicology and Chemistry","volume":" ","pages":""},"PeriodicalIF":3.6,"publicationDate":"2025-01-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143002385","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}

{"title":"Comparison of in vitro transcriptomic points of departure with fish acute and chronic toxicity values: A case study of rainbow trout cells exposed to pesticides.","authors":"Sophie Emberley-Korkmaz, Krittika Mittal, Ke Xu, Jessica Head, Niladri Basu","doi":"10.1093/etojnl/vgaf017","DOIUrl":"https://doi.org/10.1093/etojnl/vgaf017","url":null,"abstract":"<p><p>There is growing interest in transcriptomic points of departure (tPOD) values from in vitro experiments as an alternative to animal test method. The study objective was to calculate tPODs in rainbow trout gill cells (RTgill-W1 following OECD 249) exposed to pesticides, and to evaluate how these values compare to fish acute and chronic toxicity data. Cells were exposed to one fungicide (chlorothalonil), ten herbicides (atrazine, glyphosate, imazethapyr, metolachlor, diquat, s-metolachlor, AMPA, dicamba, dimethenamid-P, metribuzin), eight insecticides (chlorpyrifos, diazinon, permethrin, carbaryl, clothianidin, imidacloprid, thiamethoxam, chlorantraniliprole), and OECD 249 positive control 3,4-dichloroaniline. Pesticide concentrations in wells were modeled with IV-MBM EQP v2.1. Sequencing libraries were prepared with UPXome, and tPODs calculated with ExpressAnalyst. The method identified 14,449 unique genes, with 1,115 genes having >5 counts in the 576 samples sequenced. For all chemicals, tPODs were derived and tPOD mode values ranged from 0.0004 to 125µM with an average of 36µM. There were significant correlations between tPOD mode values (x-value) and EC50s from RTgill-W1 cells (y = 0.92x+1.2, R2=0.9, p < 0.00001; n = 11), rainbow trout acute toxicity LC50s (y = 0.81x+0.8, R2=0.63, p < 0.0001; n = 20), fish chronic sub-lethal effect concentrations (y = 0.53x-0.2, R2=0.4, p = 0.009; n = 16) and fish chronic lethal effect concentrations (y = 0.64x-0.023, R2=0.59, p = 0.0013; n = 14). Bland-Altman plot analyses of these comparisons also showed good agreement. Pathway-level benchmark doses were calculated when statistical requirements were met, and only possible for four pesticides. These findings support the notion that tPODs from short-term in vitro studies may be comparable to effect concentration data from in vivo studies of fish exposed for chronic durations.</p>","PeriodicalId":11793,"journal":{"name":"Environmental Toxicology and Chemistry","volume":" ","pages":""},"PeriodicalIF":3.6,"publicationDate":"2025-01-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143002380","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}

{"title":"Influence of source contributions and seasonal variations on particle-associated polycyclic aromatic hydrocarbons and cancer risks in a rapidly urbanizing South American City (Fortaleza, Brazil).","authors":"Íthala S Saldanha, Camille A Rocha, Fernanda Pontes, Rafael P Santos, Ronaldo F Nascimento, Ana B Costa, Bruno Bertoncini, Rivelino M Cavalcante","doi":"10.1093/etojnl/vgaf011","DOIUrl":"https://doi.org/10.1093/etojnl/vgaf011","url":null,"abstract":"<p><p>Particulate matter (PM) was recently classified as a Group 1 (carcinogen to humans), marking a significant step forward in prioritizing the monitoring of airborne particles in urban environments. In this sense, the primary objective was to evaluate the cancer risk associated with PM10 and polycyclic aromatic hydrocarbons (PAHs) levels, with a focus on the contribution of different source types and seasonal variations in a highly urbanized city located in the tropical semiarid region of South America, where air quality studies and understanding remain scarce. The PM was collected using a Hivol sampler, and the PAHs contained within were extracted using Soxhlet extraction and analyzed by gas chromatograph with mass spectrometery. The PM10 levels ranged from 8.9 to 33.3 µg/m³ and from 17.2 to 33.2 µg/m³, in the rainy and dry season, respectively, while the ΣPAHs ranged from 0.18 to 2.03 ng/m³ (wet season) and from 0.14 to 0.64 ng/m³ (dry season). The ratio of PM10 levels between wet and dry periods remained relatively stable throughout the year, consistently staying below 1 across most parts of the city. However, in areas with higher traffic flow, classified as moderate to deep urban canyon zones, levels were significantly higher during the dry period. The sources appointment indicates that the contribution of the vehicle fleet is geographically predominant, followed by contributions from the burning of coal and wood, and, more succinctly, the influence of the existing industrial sectors in the region. Compared to other urban and industrial regions worldwide, Fortaleza's risk levels are moderate to relatively low. However, the relative cancer risk is approximately 22% higher for smokers compared to nonsmokers.</p>","PeriodicalId":11793,"journal":{"name":"Environmental Toxicology and Chemistry","volume":" ","pages":""},"PeriodicalIF":3.6,"publicationDate":"2025-01-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143669449","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}

{"title":"Occurrence, toxicity, ecological risk, and remediation of diclofenac in surface water environments: a review with a focus on China.","authors":"Xiding An, Yanru Tao, Jiaqing Wu, Zechan Li, Huixian Li, Shuqin Chen, Yan Pang","doi":"10.1093/etojnl/vgaf005","DOIUrl":"https://doi.org/10.1093/etojnl/vgaf005","url":null,"abstract":"<p><p>Diclofenac (DCF) is a nonsteroidal anti-inflammatory drug commonly used in health care, livestock, and pharmaceuticals and widely detected in surface water environments globally. Here, we reviewed the occurrence characteristics, migration pathways, and aquatic toxicity of DCF in surface water environments. Asian and African populations are exposed to high concentrations of DCF (> 8,000 ng L-1). Wastewater discharge, livestock, and industrial pollution are the primary factors influencing the concentration and distribution of DCF. Diclofenac can cause acute toxicity, oxidative stress, and other toxic effects on aquatic organisms. We focused on China and analyzed the ecological risks of DCF in surface water environments and found low risk in the south and high risk in the north, as well as low risk during the rainy season and high risk during the dry season. Finally, we discuss the removal methods for DCF and propose the potential of metal-organic frameworks as a new material to replace conventional methods for DCF removal. This study comprehensively reveals the pollution status of DCF and the ecological risk it poses to surface water environments, providing a reference for the environmental management of DCF.</p>","PeriodicalId":11793,"journal":{"name":"Environmental Toxicology and Chemistry","volume":" ","pages":""},"PeriodicalIF":3.6,"publicationDate":"2025-01-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143364228","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}

{"title":"Integrating machine learning and nano-QSAR models to predict the oxidative stress potential caused by single and mixed carbon nanomaterials in algal cells.","authors":"Qi Qi, Zhuang Wang","doi":"10.1093/etojnl/vgae049","DOIUrl":"https://doi.org/10.1093/etojnl/vgae049","url":null,"abstract":"<p><p>In silico methods are increasingly important in predicting the ecotoxicity of engineered nanomaterials (ENMs), encompassing both individual and mixture toxicity predictions. It is widely recognized that ENMs trigger oxidative stress effects by generating intracellular reactive oxygen species (ROS), serving as a key mechanism in their cytotoxicity studies. However, existing in silico methods still face significant challenges in predicting the oxidative stress effects induced by ENMs. Herein, we utilized laboratory-derived toxicity data and machine learning methods to develop quantitative nanostructure-activity relationship (nano-QSAR) classification and regression models, aiming to predict the oxidative stress effects of five carbon nanomaterials (fullerene, graphene, graphene oxide, single-walled carbon nanotubes, and multi-walled carbon nanotubes) and their binary mixtures on Scenedesmus obliquus cells. We constructed five nano-QSAR classification models by combining zeta potential (ζP) with the C4.5 decision tree, support vector machine, artificial neural network, naive Bayes, and K-nearest neighbor algorithms. Moreover, we constructed three classification models by integrating the features including ζP, hydrodynamic diameter (DH), and specific surface area (SSA) with the logistic regression, random forest, and Adaboost algorithms. The Accuracy, Recall, Precision and harmonic mean of Precision and Recall (F1-score) values of these models were all higher than 0.600, indicating an excellent performance in distinguishing whether CNMs have the potential to generate ROS. In addition, using the ζP, DH, and SSA descriptors, we combined decision tree regression, random forest regression, gradient boosting, and the Adaboost algorithm, and successfully constructed four nano-QSAR regression models with applicable application domains (all training and testing data points lie within 95% confidence intervals), goodness-of-fit (Rtrain2 ≥ 0.850), and robustness (cross-validation R2 ≥ 0.650) as well as predictive power (Rtest2 ≥ 0.610). The method developed would establish a fundamental basis for more precise evaluations of ecological risks posed by these materials from a mechanistic standpoint.</p>","PeriodicalId":11793,"journal":{"name":"Environmental Toxicology and Chemistry","volume":" ","pages":""},"PeriodicalIF":3.6,"publicationDate":"2025-01-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142970188","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}