{"title":"Sustainable Bio-Based Adsorbents for Simultaneous and Efficient Removal of Hazardous Dyes from Aqueous Solutions.","authors":"Dhwani Vara, Stuti Jha, Shweta Bisht, Syed Shahabuddin, R. Gaur, Suhas, Inderjeet Tyagi","doi":"10.3390/toxics12040266","DOIUrl":"https://doi.org/10.3390/toxics12040266","url":null,"abstract":"Dyes provide a notable environmental issue as a result of their intrinsic poisonous and carcinogenic characteristics. An estimated 60,000 metric tons of dyes has been discharged into the environment, leading to a substantial increase in water pollution. The mitigation of these dyes is a substantial and intricate challenge. The primary objective of this research is to conduct a comprehensive analysis of the adsorption of cationic dyes containing positively charged groups such as sulphonates, amines, and triphenylmethanes. The adsorption study was carried out using four different low-cost adsorbents derived from biowaste, specifically Groundnut Shell (GS), Mosambi Peel (MP), Mango Bark (MBARK), and Mango Leaves (ML). The adsorbent materials were characterized using FTIR, UV-Vis spectroscopy, scanning electron microscopy (SEM), point-of-zero charge (PZC), and BET techniques. The adsorption capacity was found to be between 1.5 and 2.2 mg/gm for Groundnut Shell, Mosambi Peel, Mango Bark, and Mango Leaves for individual dye removal (Crystal violet, Methylene blue, Rhodamine B, and Malachite green). It was observed that adsorbent derived from mango bark showed excellent adsorption (%) in a mono-component dye system and, thus, was explored for the simultaneous removal of a mixture of the same dyes. MBARK exhibited an excellent overall dye removal efficiency of 94.44% (Qe = 2.7 mg/g) for the dye mixture in 60 min. From a detailed kinetic investigation, it was concluded that the adsorption followed the pseudo-second-order model (R2= 0.99963 to 1 for different dyes and adsorbents) hinting at chemisorption. The effect of the pH of the analyte solution and the dosage of adsorbent was also studied for simultaneous removal. The isothermal studies demonstrated that the Langmuir adsorption model (R2 = 0.99416) was the best-fitted model, suggesting monolayer adsorption. The adsorption process was predicted to be governed by ion exchange, electrostatic interaction, hydrogen bonding, pi-pi interaction, etc., based on charge, functional groups, and pH of dyes and adsorbent. Thus, this study highlights the application of low-cost biowaste as a potential adsorbent for the mitigation of toxic industrial dyes present in wastewater.","PeriodicalId":508978,"journal":{"name":"Toxics","volume":"262 ","pages":""},"PeriodicalIF":0.0,"publicationDate":"2024-04-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"140765295","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
ToxicsPub Date : 2024-03-01DOI: 10.3390/toxics12030193
Adriana Duringer Jacques, Mirian Akiko Furutani de Oliveira, Mayara Calixto da Silva, Cristina Barroso Hofer, P. C. Basta
{"title":"Clinical, Laboratory and Neurodevelopmental Findings in Children from the Yanomami-Ninam Population Chronically Exposed to Methylmercury","authors":"Adriana Duringer Jacques, Mirian Akiko Furutani de Oliveira, Mayara Calixto da Silva, Cristina Barroso Hofer, P. C. Basta","doi":"10.3390/toxics12030193","DOIUrl":"https://doi.org/10.3390/toxics12030193","url":null,"abstract":"Despite legal safeguards, the Yanomami community faces challenges such as unauthorized incursions by gold miners, resulting in environmental degradation, particularly from mercury. This jeopardizes the health and food security of indigenous individuals, especially due to the consumption of contaminated fish. Ethnic and racial disparities persist in indigenous healthcare, marked by troubling health indicators such as malnutrition, anemia, and infectious diseases. This cross-sectional study, conducted in October 2022 in the Yanomami Indigenous Territory in the Amazon Forest, Brazil, presented clinical, laboratory, and neurodevelopmental findings in Yanomami children chronically exposed to methylmercury. The results revealed that Yanomami children exhibited weights and heights below expectations (median Z-scores of −1.855 for weight for age and −2.7 for height for age), a high prevalence of anemia (25%), low vaccination coverage (15%), and low IQ (average 68.6). The Total Hair Mercury (Total Hg) levels ranged from 0.16 µg/g to 10.20 µg/g (mean: 3.30 µg/g; median: 3.70 µg/g). Of 117 children tested, 93 children (79.4%) had levels ≥ 2.0 µg/g (had no significant difference between sex). Among the 58 children for whom it was possible to estimate the Total Intelligence Quotient (TIQ), the average value was 68.6, ranging from 42 to 92 points (median: 69.5; standard deviation: 10.5). Additionally, the lowest score on the IQ test was associated with 5 times the risk of having high levels of mercury in their hair, 2,5 fold the risk of having an older age, and almost 8 times the risk of consuming fish, adjusting for nut consumption. Notwithstanding the study’s limitations, results suggest that mercury contamination from illegal mining activities on indigenous lands may negatively impact neurodevelopment in older indigenous children, particularly those fish consumers, despite the inherent benefits of fish consumption. Addressing other socio-environmental concerns is crucial for enhancing the overall health of the population.","PeriodicalId":508978,"journal":{"name":"Toxics","volume":"74 24","pages":""},"PeriodicalIF":0.0,"publicationDate":"2024-03-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"140087009","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
ToxicsPub Date : 2024-03-01DOI: 10.3390/toxics12030196
Tommaso Stecconi, A. Stramenga, Tamara Tavoloni, S. Bacchiocchi, M. Ciriaci, Francesco Griffoni, P. Palombo, Gianni Sagratini, Melania Siracusa, A. Piersanti
{"title":"Exploring Perfluoroalkyl Substances (PFASs) in Aquatic Fauna of Lake Trasimeno (Italy): Insights from a Low-Anthropized Area","authors":"Tommaso Stecconi, A. Stramenga, Tamara Tavoloni, S. Bacchiocchi, M. Ciriaci, Francesco Griffoni, P. Palombo, Gianni Sagratini, Melania Siracusa, A. Piersanti","doi":"10.3390/toxics12030196","DOIUrl":"https://doi.org/10.3390/toxics12030196","url":null,"abstract":"This study investigated the concentrations and profiles of 19 perfluoroalkyl substances (PFASs) in the muscle and liver of four freshwater species from Lake Trasimeno (Italy): Anguilla anguilla (European eel), Carassius auratus (goldfish), Perca fluviatilis (European perch), and Procambarus clarkii (red swamp crayfish). In livers, the amount of PFASs ranged from 3.1 to 10 µg kg⁻¹, significantly higher than that in muscle (0.032–1.7 µg kg⁻¹). The predominant PFASs were perfluorooctane sulfonic acid (PFOS) and long-chain carboxylic acids (C8-C14). Short-chain compounds (C4-C5), as well as the long-chain sulfonic acids (C9-C12), were not quantified. The contamination patterns were similar among species with few differences, suggesting the influence of species-specific accumulation. The PFAS concentrations in livers were comparable among species, while in muscle, the higher values were measured in European eel, followed by goldfish, European perch, and red swamp crayfish. The levels were generally lower than those reported for fish from Northern Italian lakes and rivers. The concentrations of regulated PFASs were lower than the maximum limits set by Regulation EU 2023/915 and did not exceed the Environmental Quality Standards (PFOS in biota). This study provides the first valuable insights on PFASs in freshwater species from Lake Trasimeno.","PeriodicalId":508978,"journal":{"name":"Toxics","volume":"107 21","pages":""},"PeriodicalIF":0.0,"publicationDate":"2024-03-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"140089820","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
ToxicsPub Date : 2024-03-01DOI: 10.3390/toxics12030198
Weerakit Taychaworaditsakul, C. Saenjum, N. Lumjuan, Kriangkrai Chawansuntati, Suphunwadee Sawong, K. Jaijoy, M. Na Takuathung, S. Sireeratawong
{"title":"Safety of Oral Carica papaya L. Leaf 10% Ethanolic Extract for Acute and Chronic Toxicity Tests in Sprague Dawley Rats","authors":"Weerakit Taychaworaditsakul, C. Saenjum, N. Lumjuan, Kriangkrai Chawansuntati, Suphunwadee Sawong, K. Jaijoy, M. Na Takuathung, S. Sireeratawong","doi":"10.3390/toxics12030198","DOIUrl":"https://doi.org/10.3390/toxics12030198","url":null,"abstract":"Carica papaya L. leaves, traditionally utilized in dietary supplements and pharmaceuticals, exhibit a broad spectrum of potentially therapeutic properties, including anti-inflammatory, antimalarial, and wound healing properties. This study examined the acute and chronic toxicity of 10% ethanolic-extracted C. papaya leaf in Sprague Dawley rats. The acute toxicity assessment was a single oral dose of 5000 mg/kg body weight, while the chronic toxicity assessment included daily oral doses of 100, 400, 1000, and 5000 mg/kg over 180 days. Systematic monitoring covered a range of physiological and behavioral parameters, including body and organ weights. End-point evaluations encompassed hematological and biochemical analyses, along with gross and histopathological examinations of internal organs. Findings revealed no acute toxicity in the C. papaya leaf extract group, although a significant decrease in uterine weight was observed without accompanying histopathology abnormalities. In the chronic toxicity assessment, no statistically significant differences between the control and the C. papaya leaf extract groups were detected across multiple measures, including behavioral, physiological, and hematological indices. Importantly, histopathological examination corroborated the absence of any tissue abnormalities. The study results indicate that C. papaya leaf extract exhibited no adverse effects on the rats during the 180-day oral administration period, affirming its potential safety for prolonged usage.","PeriodicalId":508978,"journal":{"name":"Toxics","volume":"86 21","pages":""},"PeriodicalIF":0.0,"publicationDate":"2024-03-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"140086955","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
ToxicsPub Date : 2024-03-01DOI: 10.3390/toxics12030197
Yinghan Wu, Jia Xu, Ziqi Liu, Bin Han, Wen Yang, Zhipeng Bai
{"title":"Comparison of Population-Weighted Exposure Estimates of Air Pollutants Based on Multiple Geostatistical Models in Beijing, China","authors":"Yinghan Wu, Jia Xu, Ziqi Liu, Bin Han, Wen Yang, Zhipeng Bai","doi":"10.3390/toxics12030197","DOIUrl":"https://doi.org/10.3390/toxics12030197","url":null,"abstract":"Various geostatistical models have been used in epidemiological research to evaluate ambient air pollutant exposures at a fine spatial scale. Few studies have investigated the performance of different exposure models on population-weighted exposure estimates and the resulting potential misclassification across various modeling approaches. This study developed spatial models for NO2 and PM2.5 and conducted exposure assessment in Beijing, China. It explored three spatial modeling approaches: variable dimension reduction, machine learning, and conventional linear regression. It compared their model performance by cross-validation (CV) and population-weighted exposure estimates. Specifically, partial least square (PLS) regression, random forests (RF), and supervised linear regression (SLR) models were developed based on an ordinary kriging (OK) framework for NO2 and PM2.5 in Beijing, China. The mean squared error-based R2 (R2mse) and root mean squared error (RMSE) in leave-one site-out cross-validation (LOOCV) were used to evaluate model performance. These models were used to predict the ambient exposure levels in the urban area and to estimate the misclassification of population-weighted exposure estimates in quartiles between them. The results showed that the PLS-OK models for NO2 and PM2.5, with the LOOCV R2mse of 0.82 and 0.81, respectively, outperformed the other models. The population-weighted exposure to NO2 estimated by the PLS-OK and RF-OK models exhibited the lowest misclassification in quartiles. For PM2.5, the estimates of potential misclassification were comparable across the three models. It indicated that the exposure misclassification made by choosing different modeling approaches should be carefully considered, and the resulting bias needs to be evaluated in epidemiological studies.","PeriodicalId":508978,"journal":{"name":"Toxics","volume":"112 13","pages":""},"PeriodicalIF":0.0,"publicationDate":"2024-03-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"140091117","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
ToxicsPub Date : 2024-03-01DOI: 10.3390/toxics12030195
Xingwei Song, Sheng Zhu, Ling Hu, Xiaojia Chen, Jiaqi Zhang, Yi Liu, Qingwei Bu, Yuning Ma
{"title":"A Review of the Distribution and Health Effect of Organophosphorus Flame Retardants in Indoor Environments","authors":"Xingwei Song, Sheng Zhu, Ling Hu, Xiaojia Chen, Jiaqi Zhang, Yi Liu, Qingwei Bu, Yuning Ma","doi":"10.3390/toxics12030195","DOIUrl":"https://doi.org/10.3390/toxics12030195","url":null,"abstract":"As a replacement for polybrominated diphenyl ethers (PBDEs), organophosphorus flame retardants (OPFRs) have been widely used and detected in different indoor environments all over the world. This paper comprehensively describes the concentration levels and distribution information of 11 kinds of OPFRs from 33 indoor dust and 10 air environments, from which TBOEP, TCIPP, and TDCIPP were observed to have higher concentrations in indoor environments. The ΣOPFRs displayed higher concentrations in indoor dust than in indoor air due to the higher molecular weight and vapor pressure of ΣOPFRs in building decoration materials, specifically for TCIPP and TDCIPP compounds. Considering that it is inevitable that people will be exposed to these chemicals in the indoor environments in which they work and live, we estimated their potential health risks through three human exposure pathways and found that the ingestion exposure to TBOEP for toddlers in Japan may reach up to 1270.80 ng/kg/day, which comprises a significant pathway compared to dermal contact and indoor air inhalation. Specifically, the combined total exposure to OPFRs by air inhalation, dust ingestion, and dermal contact was generally below the RfD values for both adults and toddlers, with a few notable higher exposures of some typical OPFRs.","PeriodicalId":508978,"journal":{"name":"Toxics","volume":"54 4","pages":""},"PeriodicalIF":0.0,"publicationDate":"2024-03-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"140087292","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
ToxicsPub Date : 2024-03-01DOI: 10.3390/toxics12030194
M. Ristea, O. Zarnescu
{"title":"Effects of Indigo Carmine on Growth, Cell Division, and Morphology of Allium cepa L. Root Tip","authors":"M. Ristea, O. Zarnescu","doi":"10.3390/toxics12030194","DOIUrl":"https://doi.org/10.3390/toxics12030194","url":null,"abstract":"Indigo carmine has a variety of uses in foods, textiles, medicine, pharmaceuticals, and cosmetics. There are studies reporting the toxic potential of indigo carmine on human health and the environment. In this study, we investigated the cytogenotoxic effects of indigo carmine using apical root cells of Allium cepa. Allium cepa bulbs were subjected to four treatments with indigo carmine (0.0032, 0.0064, 0.0125, and 0.2 mg/mL) and to ultrapure water as a control. After 5 days, root growth, root length, mitotic index, mitotic inhibition, chromosomal anomalies, and cell morphology were analyzed. According to our results, a decrease in root length and mitotic index was observed at all concentrations of indigo carmine. Additionally, several types of chromosomal abnormalities were observed, such as disturbed metaphase, sticky chain metaphase, anaphase bridge, and laggard chromosomes. Moreover, histological observation indicated that indigo carmine induces alterations in various components of root tip tissue, such as deformation and alteration of the cell wall, progressive condensation of chromatin, shrinkage of the nuclei, and an increase in the number of irregularly shaped nuclei and nuclear fragments. Our results indicate that the tested concentrations of indigo carmine may have toxic effects and raise concerns about its intensive use in many fields.","PeriodicalId":508978,"journal":{"name":"Toxics","volume":"108 28","pages":""},"PeriodicalIF":0.0,"publicationDate":"2024-03-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"140090142","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
ToxicsPub Date : 2024-02-01DOI: 10.3390/toxics12020121
Yoshihiro Yamashita, A. Tokunaga, Koji Aoki, Tamotsu Ishizuka, H. Uematsu, Hiroaki Sakamoto, Satoshi Fujita, Shuichi Tanoue
{"title":"Assessing the Safety of Mechanically Fibrillated Cellulose Nanofibers (fib-CNF) via Toxicity Tests on Mice: Single Intratracheal Administration and 28 Days’ Oral Intake","authors":"Yoshihiro Yamashita, A. Tokunaga, Koji Aoki, Tamotsu Ishizuka, H. Uematsu, Hiroaki Sakamoto, Satoshi Fujita, Shuichi Tanoue","doi":"10.3390/toxics12020121","DOIUrl":"https://doi.org/10.3390/toxics12020121","url":null,"abstract":"Mechanically fibrillated cellulose nanofibers, known as fib-CNF (fiber length: 500 nm; diameter: 45 nm), are used in composites and as a natural thickener in foods. To evaluate their safety, we conducted a 28-day study in mice with inhalation exposure at 0.2 mg/body and oral administration of 400 mg/kg/day. Inhalation exposure to fib-CNF caused transient weight loss, changes in blood cell counts, and increased lung weights. These changes were attributed to adaptive responses. The oral administration of fib-CNF for 28 days resulted in no apparent toxic effects except for a slight decrease in platelet counts. The fib-CNF administration using the protocols studied appears to be safe in mice.","PeriodicalId":508978,"journal":{"name":"Toxics","volume":"63 15","pages":""},"PeriodicalIF":0.0,"publicationDate":"2024-02-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"139686711","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
ToxicsPub Date : 2024-01-05DOI: 10.3390/toxics12010042
Mohammad Munshed, Jesse Van Griensven Thé, Roydon Fraser, Bryan Matthews, Ali Elkamel
{"title":"Country-Wide Ecological Health Assessment Methodology for Air Toxics: Bridging Gaps in Ecosystem Impact Understanding and Policy Foundations","authors":"Mohammad Munshed, Jesse Van Griensven Thé, Roydon Fraser, Bryan Matthews, Ali Elkamel","doi":"10.3390/toxics12010042","DOIUrl":"https://doi.org/10.3390/toxics12010042","url":null,"abstract":"Amid the growing concerns about air toxics from pollution sources, much emphasis has been placed on their impacts on human health. However, there has been limited research conducted to assess the cumulative country-wide impact of air toxics on both terrestrial and aquatic ecosystems, as well as the complex interactions within food webs. Traditional approaches, including those of the United States Environmental Protection Agency (US EPA), lack versatility in addressing diverse emission sources and their distinct ecological repercussions. This study addresses these gaps by introducing the Ecological Health Assessment Methodology (EHAM), a novel approach that transcends traditional methods by enabling both comprehensive country-wide and detailed regional ecological risk assessments across terrestrial and aquatic ecosystems. EHAM also advances the field by developing new food-chain multipliers (magnification factors) for localized ecosystem food web models. Employing traditional ecological multimedia risk assessment of toxics’ fate and transport techniques as its foundation, this study extends US EPA methodologies to a broader range of emission sources. The quantification of risk estimation employs the quotient method, which yields an ecological screening quotient (ESQ). Utilizing Kuwait as a case study for the application of this methodology, this study’s findings for data from 2017 indicate a substantial ecological risk in Kuwait’s coastal zone, with cumulative ESQ values reaching as high as 3.12 × 103 for carnivorous shorebirds, contrasted by negligible risks in the inland and production zones, where ESQ values for all groups are consistently below 1.0. By analyzing the toxicity reference value (TRV) against the expected daily exposure of receptors to air toxics, the proposed methodology provides valuable insights into the potential ecological risks and their subsequent impacts on ecological populations. The present contribution aims to deepen the understanding of the ecological health implications of air toxics and lay the foundation for informed, ecology-driven policymaking, underscoring the need for measures to mitigate these impacts.","PeriodicalId":508978,"journal":{"name":"Toxics","volume":"7 12","pages":""},"PeriodicalIF":0.0,"publicationDate":"2024-01-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"139381102","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
ToxicsPub Date : 2024-01-05DOI: 10.3390/toxics12010043
Mingguo Peng, Yang Xu, Yao Wu, Xuewen Cai, Weihua Zhang, Lu Zheng, Erdeng Du, Jiajun Fu
{"title":"Binding Affinity and Mechanism of Six PFAS with Human Serum Albumin: Insights from Multi-Spectroscopy, DFT and Molecular Dynamics Approaches","authors":"Mingguo Peng, Yang Xu, Yao Wu, Xuewen Cai, Weihua Zhang, Lu Zheng, Erdeng Du, Jiajun Fu","doi":"10.3390/toxics12010043","DOIUrl":"https://doi.org/10.3390/toxics12010043","url":null,"abstract":"Per- and Polyfluoroalkyl Substances (PFAS) bioaccumulate in the human body, presenting potential health risks and cellular toxicity. Their transport mechanisms and interactions with tissues and the circulatory system require further investigation. This study investigates the interaction mechanisms of six PFAS with Human Serum Albumin (HSA) using multi-spectroscopy, DFT and a molecular dynamics approach. Multi-spectral analysis shows that perfluorononanoic acid (PFNA) has the best binding capabilities with HSA. The order of binding constants (298 K) is as follows: “Perfluorononanoic Acid (PFNA, 7.81 × 106 L·mol−1) > Perfluoro-2,5-dimethyl-3,6-dioxanonanoic Acid (HFPO-TA, 3.70 × 106 L·mol−1) > Perfluorooctanoic Acid (PFOA, 2.27 × 105 L·mol−1) > Perfluoro-3,6,9-trioxadecanoic Acid (PFO3DA, 1.59 × 105 L·mol−1) > Perfluoroheptanoic Acid (PFHpA, 4.53 × 103 L·mol−1) > Dodecafluorosuberic Acid (DFSA, 1.52 × 103 L·mol−1)”. Thermodynamic analysis suggests that PFNA and PFO3DA’s interactions with HSA are exothermic, driven primarily by hydrogen bonds or van der Waals interactions. PFHpA, DFSA, PFOA, and HFPO-TA’s interactions with HSA, on the other hand, are endothermic processes primarily driven by hydrophobic interactions. Competitive probe results show that the main HSA–PFAS binding site is in the HSA structure’s subdomain IIA. These findings are also consistent with the findings of molecular docking. Molecular dynamics simulation (MD) analysis further shows that the lowest binding energy (−38.83 kcal/mol) is fund in the HSA–PFNA complex, indicating that PFNA binds more readily with HSA. Energy decomposition analysis also indicates that van der Waals and electrostatic interactions are the main forces for the HSA–PFAS complexes. Correlation analysis reveals that DFT quantum chemical descriptors related to electrostatic distribution and characteristics like ESP and ALIE are more representative in characterizing HSA–PFAS binding. This study sheds light on the interactions between HSA and PFAS. It guides health risk assessments and control strategies against PFAS, serving as a critical starting point for further public health research.","PeriodicalId":508978,"journal":{"name":"Toxics","volume":"10 10","pages":""},"PeriodicalIF":0.0,"publicationDate":"2024-01-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"139381991","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}