Environmental Science: Processes & Impacts最新文献

{"title":"Emerging investigator series: release and phototransformation of benzophenone additives from polystyrene plastics exposed to sunlight.","authors":"Casey Smith, D Howard Fairbrother, Carsten Prasse","doi":"10.1039/d5em00292c","DOIUrl":"https://doi.org/10.1039/d5em00292c","url":null,"abstract":"<p><p>There are increasing concerns about the human and environmental health impacts of plastic exposure, which include the risks associated with plastic additives. However, despite their presence in most plastic products, the factors governing the release and transformation of chemical additives in the aquatic environment are poorly understood. In this study, we examined the simultaneous release and transformation behavior of four benzophenone-type chemical additives from polystyrene (PS) under natural and accelerated photochemical weathering conditions. Liquid chromatography coupled with high resolution-mass spectrometry (LC-HRMS) quantitatively determined additive concentrations in plastic leachates and identified the formation of phototransformation products. Although the passive release of benzophenones from PS followed a time^0.5 dependence, the presence of sunlight (active release) altered the concentration of leached benzophenones in solution depending on the relative photostability of the compounds. In accelerated lab-based studies using >300 nm irradiation, a second stage of increased additive release was observed for prolonged irradiation times, an effect ascribed to distinct stages of PS photodegradation. LC-HRMS analysis identified various photodegradation products, including carboxylic acids and hydroxylated species. Quencher experiments indicated that these transformation products were produced by the formation of excited triplet states and hydroxyl radicals generated by benzophenone photoexcitation. Hydroxyl radicals are also likely responsible for the complete mineralization of irradiated benzophenones as evidenced by total organic carbon analysis. This work identifies the impact of photolysis on both additive release and transformation of benzophenones.</p>","PeriodicalId":74,"journal":{"name":"Environmental Science: Processes & Impacts","volume":" ","pages":""},"PeriodicalIF":3.9,"publicationDate":"2025-07-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144726110","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"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":"Distinct impact of polystyrene microplastics on six species of common pathogenic and probiotic bacteria and their boosting support to <i>Vibrio cholerae</i> proliferation.","authors":"Tingting Gu, Yue Liu, Yongjie Wang, Huajun Zheng, Lanming Chen","doi":"10.1039/d5em00219b","DOIUrl":"https://doi.org/10.1039/d5em00219b","url":null,"abstract":"<p><p>Along with the widespread application of plastics, the release of polystyrene microplastics (PS-MPs) into the environment raises concerns about the risks of PS-MPs to human health. Hence, in this study, we investigated for the first time the impact of PS-MPs with different diameters on six species of common pathogenic and probiotic bacteria and further deciphered molecular mechanisms underlying the boosting support of PS-MPs for <i>Vibrio cholerae</i> proliferation. The results revealed that PS-MPs (100 nm to 5 μm, 0.1-100 mg L^-1) promoted the reproduction of <i>V. cholerae</i>, but blocked the growth of <i>Vibrio parahaemolyticus</i>, <i>Klebsiella pneumoniae</i>, <i>Klebsiella oxytoca</i>, <i>Staphylococcus aureus</i>, and <i>Lactobacillus plantarum</i>, showing different size- and concentration-dependent action modes. The PS-MPs (100 nm to 5 μm, 100 mg L^-1) significantly reduced the negative charge on the cell surface of <i>V. cholerae</i> and consequently increased the bacterial cell surface hydrophobicity and membrane fluidity, biofilm formation and self-aggregation capacity (<i>p</i> < 0.05). Comparative transcriptome analysis uncovered significantly up-regulated metabolic pathways in <i>V. cholerae</i> after exposure to the PS-MPs (100 nm, 100 mg L^-1) for 8 h, leading to enhanced chemotaxis, flagellar motility, biofilm formation, energy metabolism and antioxidant defense. <i>In vitro</i> cell model experiments showed that the pre-exposure significantly increased the adhesion and invasion percentages of <i>V. cholerae</i> on human Caco-2 cells (<i>p</i> < 0.05). Overall, the results of this study not only fill the gaps in the interaction between the PS-MPs and common bacteria, but also highlight the amplified hazard of co-pollution by PS-MPs and <i>V. cholerae</i>, a leading waterborne pathogen worldwide.</p>","PeriodicalId":74,"journal":{"name":"Environmental Science: Processes & Impacts","volume":" ","pages":""},"PeriodicalIF":4.3,"publicationDate":"2025-07-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144697138","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"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":"Urine volatile organic compounds in predicting chronic obstructive pulmonary disease risk in a national observational study.","authors":"Shuojia Xie, Junfeng Huang, Gengjia Chen, Huiting Luo, Yuexi Chen, Xiaowen Zhong, Linhang Yang, Ziwen Zheng, Zhaowei Yang, Shiyue Li, Linwei Tian, Ruchong Chen","doi":"10.1039/d5em00181a","DOIUrl":"https://doi.org/10.1039/d5em00181a","url":null,"abstract":"<p><p><i>Background</i>: chronic obstructive pulmonary disease (COPD) is a common respiratory disease caused by genetic and environmental factors, but the contribution of urine volatile organic compounds (VOCs) to the risk of COPD remains unclear. This study aims to use the NHANES data to explore the potential value of urine VOCs in predicting COPD. <i>Methods</i>: an epidemiological study including 782 participants from the National Health and Nutrition Examination Survey (NHANES) 2013-2018 was performed to evaluate the association between urine VOCs and COPD. Receiver operating characteristic (ROC) and the area under the ROC curve (AUC) analysis were used to evaluate the diagnostic performance of urine VOCs on COPD. <i>Results</i>: seven urine VOCs were associated with an increased risk of COPD [odds ratio (OR>1; <i>p</i> < 0.05)]. The dose-response relationship was also statistically significant between them. Meanwhile, urine VOCs can lead to the occurrence of COPD through the inflammatory effects. The area under the ROC curves for the combined urine VOC models as a predictor for COPD was 0.90. <i>Conclusions</i>: association between urine VOCs and an increased risk of COPD was found in the NHANES data. Inflammatory factors play an important role in the association of urine VOCs and COPD. In addition, urine VOCs could be useful in predicting COPD risk. More studies are needed to elucidate the mechanisms and clinical application values underlying the association between urine VOCs and COPD.</p>","PeriodicalId":74,"journal":{"name":"Environmental Science: Processes & Impacts","volume":" ","pages":""},"PeriodicalIF":4.3,"publicationDate":"2025-07-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144697139","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"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":"Molecular mechanism of flavonoid-induced iron oxide transformation and implication for phosphorus loss risk in paddy soils.","authors":"Wenjing Kang, Xiaolei Huang, Zhenyu Peng, Carmen Enid Martínez, Jian Xiao, Wei Ran, Qirong Shen","doi":"10.1039/d5em00177c","DOIUrl":"https://doi.org/10.1039/d5em00177c","url":null,"abstract":"<p><p>Phosphorus (P), a non-renewable resource essential for sustaining life, faces increasing environmental losses from agricultural systems. However, the effects of flavonoid-induced iron oxide on soil P behavior remain poorly understood, particularly in paddy soils. Here, we conducted a 7-year field trial under four fertilization regimes combined with laboratory incubations to reveal how flavonoid-modified iron oxides regulate P at the molecular scale. Results showed that manure-applied (NPKM) soils increased the content of flavonoids by 48.7% and short-range-order minerals (SROs) by 8.7% compared with chemically fertilized (NPK) soils. Through interfacial reactions between Fe-P minerals and quercetin, the formation of 2-line ferrihydrite was promoted by quercetin with an interplanar distance of 0.26/0.30 nm at pH 7. It was found that 14.25% of the Fe-phosphate group was incorporated at a quercetin concentration of 1 mM, and Fe oxides acted as the \"core\" for retaining P in these complexes. Further, phosphate release was observed during the interfacial reaction with increasing quercetin concentrations, suggesting a potential trade-off between P fixation and release. Despite these benefits, NPKM soils exhibited the highest degree of phosphorus saturation (DPS) (18.61%) and the lowest soil phosphorus storage capacity (1.70 mg kg^-1), indicating an elevated risk of P loss. A significant positive correlation was identified among SROs, flavonoids, and DPS in paddy soils. Collectively, our findings demonstrate that flavonoids can modify the morphology of Fe oxides in paddy soils, thereby enhancing P fixation. This presents a promising approach for mitigating diffuse P pollution and promoting sustainable agriculture.</p>","PeriodicalId":74,"journal":{"name":"Environmental Science: Processes & Impacts","volume":" ","pages":""},"PeriodicalIF":4.3,"publicationDate":"2025-07-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144681704","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"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":"Interplay between oxidative potential and health risk of PM_2.5-bound metals at a site of the Indo-Gangetic Plain-exploring the influence of biomass burning.","authors":"Muskan Agarwal, Isha Goyal, Anita Lakhani","doi":"10.1039/d5em00340g","DOIUrl":"https://doi.org/10.1039/d5em00340g","url":null,"abstract":"<p><p>Biomass burning (BB) contributes to deteriorating air quality, particularly elevated haze periods during winter. This study investigates the impact of BB aerosols on PM_2.5 composition and toxicity at a suburban site in Agra, India, during both haze and non-haze periods. Satellite and model retrievals alongside meteorological parameters were studied to estimate air mass trajectories and total fire events to assess the contribution of long-range transported BB aerosols. The samples were collected and analyzed for metal composition using ICP-OES and oxidative potential using dithiothreitol (DTT) assay. The total PM_2.5 mass was significantly found higher in haze periods (236.6 ± 19.9 μg m^-3) compared to non-haze periods (137.1 ± 45.7 μg m^-3). Potassium (K), a signature marker of BB, dominated the metal composition along with carcinogenic metals Cd, Cr, Ni, and Pb and was also prominent during haze periods. The DTT assay showed higher ability to generate oxidative stress during haze periods, strongly correlating with metals, Cr (<i>r</i> = 0.81), Cu (<i>r</i> = 0.65), Mn (<i>r</i> = 0.67), Fe (<i>r</i> = 0.66), and Zn (<i>r</i> = 0.50), along with BB-related metals, K (<i>r</i> = 0.90), Na (<i>r</i> = 0.91), and Mg (<i>r</i> = 0.81), indicating their role in ROS generation. The health risk was estimated through health risk assessment (HRA) that aligns with OP measurements, indicating inhalation as the primary exposure pathway and adults as the higher risk group (HI = 2.9, CR = 4.3 × 10^-4) due to elevated exposures mainly to Cr, Cd, Mn, Ni, and Pb. This suggests increased non-carcinogenic and carcinogenic risks due to the contribution of BB-derived metals to oxidative stress. Positive matrix factorization identified agricultural dust and BB (46.9%) as the major contributors to PM_2.5. Thus, based on these findings, implementing effective mitigation policies to control BB emissions, particularly during winter which contributes to haze periods, is crucial.</p>","PeriodicalId":74,"journal":{"name":"Environmental Science: Processes & Impacts","volume":" ","pages":""},"PeriodicalIF":4.3,"publicationDate":"2025-07-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144673401","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"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":"Characterization of commercial eco-glitters derived from modified regenerated cellulose after laboratory exposure in two aquatic media.","authors":"Marta Doval-Miñarro, Antonio López-Vivancos, Joaquín López-Castellanos, Javier Bayo","doi":"10.1039/d5em00105f","DOIUrl":"https://doi.org/10.1039/d5em00105f","url":null,"abstract":"<p><p>Due to their size and composition, glitter particles can be classified as primary microplastics. Their widespread use in crafts and textiles often leads to uncontrolled release into the environment, with most particles eventually reaching seawater. The European Union recently banned certain microplastics, including glitter for specific uses. Recent developments in eco-friendly glitters, primarily based on modified regenerated cellulose, claim biodegradability in aquatic environments. In this study, we assessed the degradation of commercial biodegradable glitter in purified water and seawater under laboratory conditions over 96 days, as well as the acute toxicity of their leachates on <i>Aliivibrio fischeri</i>. Although no toxicological effects were observed, the glitter particles retained their shape, and their chemical changes were minimal, evidencing that complete biodegradation was far from occurring, thereby posing a potential risk to higher species.</p>","PeriodicalId":74,"journal":{"name":"Environmental Science: Processes & Impacts","volume":" ","pages":""},"PeriodicalIF":4.3,"publicationDate":"2025-07-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144673399","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"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":"Analysis of the effects of air pollutants and meteorological factors on upper respiratory tract infection outpatients in Gansu Province.","authors":"Hongran Ma, Furong Qu, Jiyuan Dong, Jiancheng Wang","doi":"10.1039/d4em00748d","DOIUrl":"https://doi.org/10.1039/d4em00748d","url":null,"abstract":"&lt;p&gt;&lt;p&gt;The effects of meteorological factors and air pollutants on upper respiratory tract infection (URTI) varied across different regions depending on climate zones. Previous studies have identified potential interactions between air pollutants and meteorological factors (temperature and relative humidity, &lt;i&gt;i.e.&lt;/i&gt;, RH) on URTI morbidity. However, research in the inland provinces of Northwest China remains limited. Variations in air pollution levels, pollutant composition, climatic conditions, and population susceptibility across regions contribute to substantial heterogeneity in findings, rendering existing evidence inapplicable to Northwest inland provinces. Therefore, it is necessary to conduct region-specific investigations in representative cities within this area. In this study, we selected cities from different climatic zones in Gansu Province for analysis (temperate continental climate: Jiuquan; temperate semi-arid continental climate: Dingxi; temperate subhumid climate: Tianshui). This study explored several major meteorological factors, including air pollution, temperature and RH, to identify potential modifiable risk factors and their interactive effects on URTI in the three cities in different climate zones. Data from 2017 to 2019 on URTI outpatient visits, air pollutants, and weather in three cities with varying climates were analyzed using generalized additive models and distribution lag nonlinear model (DLNM) to assess the delayed impact of meteorological factors on URTI. Further, bivariate and stratified models explored the interaction between pollutants and meteorological factors on URTI outpatient visits. Our results indicated that PM&lt;sub&gt;2.5&lt;/sub&gt;, PM&lt;sub&gt;10&lt;/sub&gt;, NO&lt;sub&gt;2&lt;/sub&gt;, and CO were significantly associated with increased hospital outpatient visits for URTI, with lagged effects observed. The maximum relative risks (RRs) of PM&lt;sub&gt;2.5&lt;/sub&gt; were 1.134 (95% CI: 1.057, 1.218) in Jiuquan (lag014), 1.118 (95% CI: 1.069, 1.168) in Dingxi (lag014), and 1.035 (95% CI: 1.013, 1.057) in Tianshui (lag03). For PM&lt;sub&gt;10&lt;/sub&gt;, the maximum RRs were 1.045 (95% CI: 1.026, 1.064) in Jiuquan (lag014) and 1.020 (95% CI: 1.005, 1.035) in Tianshui (lag010), while PM&lt;sub&gt;10&lt;/sub&gt; has no significant association in Dingxi. For NO&lt;sub&gt;2&lt;/sub&gt;, the maximum RRs were 1.118 (95% CI: 1.022, 1.224) in Jiuquan (lag011) and 1.158 (95% CI: 1.104, 1.215) in Tianshui (lag011), while NO&lt;sub&gt;2&lt;/sub&gt; has no significant association in Dingxi. For CO, the maximum RRs were 5.433 (95% CI: 2.818, 10.475) in Jiuquan (lag014), 2.289 (95% CI: 1.659, 3.156) in Dingxi (lag014), and 1.835 (95% CI: 1.509, 2.231) in Tianshui (lag012). Stratified analyses indicated that the associations were stronger in males and children (0-14 years). Furthermore, the associations were stronger in cold season than in warm season. Our results also revealed that both low and high temperatures could elevate the risk of outpatient visits for URTI. Compared with the median temperature ","PeriodicalId":74,"journal":{"name":"Environmental Science: Processes & Impacts","volume":" ","pages":""},"PeriodicalIF":4.3,"publicationDate":"2025-07-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144673398","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"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":"Dual role of reactive oxygen species in the effects of cadmium on microglial survival and phagocytosis.","authors":"Longtao Zhu, Xin Li, Siqi Yu, Lizheng Huang, Siqi Chen, Zhiheng Zheng, Liling Su","doi":"10.1039/d5em00299k","DOIUrl":"https://doi.org/10.1039/d5em00299k","url":null,"abstract":"<p><p>Cadmium (Cd), a significant occupational and environmental pollutant, poses significant health risks due to its bioaccumulation and long biological half-life. Although Cd exposure has been identified as a risk factor for neurodegenerative disorders, including Alzheimer's disease and Parkinson's disease, its specific effects on microglia-the resident immune cells of the central nervous system (CNS)-remain poorly understood. Here, we demonstrate that Cd exerts dual, dose-dependent effects on primary microglia. High doses (1-2 μM) triggered oxidative stress, apoptosis, and viability loss, whereas subtoxic doses (0.125-0.5 μM) enhanced phagocytic activity and ATP production. Notably, low-dose Cd elevated glutathione (GSH) levels, suggesting adaptive redox activation. Pretreatment with <i>N</i>-acetylcysteine (NAC) prevented high-dose Cd-induced cytotoxicity but suppressed the stimulatory effects of low-dose Cd on phagocytic activity and ATP production. Interestingly, NAC pretreatment paradoxically amplified phagocytosis at 1 μM Cd, despite partial ROS reduction. Collectively, our findings reveal that mild oxidative stress from low-dose Cd exposure promotes microglial phagocytosis <i>via</i> antioxidant responses, offering new insights into Cd's neurotoxic mechanisms.</p>","PeriodicalId":74,"journal":{"name":"Environmental Science: Processes & Impacts","volume":" ","pages":""},"PeriodicalIF":4.3,"publicationDate":"2025-07-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144673400","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"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":"The interaction of Pu(IV) with low index ferrihydrite surfaces: a periodic boundary condition DFT study.","authors":"Ryan L Dempsey, Nikolas Kaltsoyannis","doi":"10.1039/d5em00076a","DOIUrl":"https://doi.org/10.1039/d5em00076a","url":null,"abstract":"<p><p>Nanoparticulate ferrihydrite (Fh) has a strong affinity towards environmental contaminants, particularly radionuclides. Recently, Pu(IV) was found experimentally to form a tetradentate inner-sphere surface complex with Fh, motivating the present study of the interaction of Pu(IV) with Fh(100), Fh(110) and Fh(120) surfaces using DFT+<i>U</i>_eff. Prior to introduction of Pu(IV), we first discuss the effects of spin arrangement and the choice of <i>U</i>_eff on bulk Fh. The relaxed lattice parameters agree well with previous experiments and simulations, and band gaps (direct/indirect) are determined. The work function, bare and hydrated surface energies of the three terminations are in agreement with previous studies, though we highlight the need for further experimental work in this area. Multidentate binding to the Fh surfaces is highly favorable, with Pu(IV) surface complexation energies significantly exothermic (-3.01 to -6.24 eV). Average Pu-O and Pu-Fe distances are within 0.31 Å of EXAFS measurements, for the lowest energy complexes. Pu(IV) binding is tetradentate on Fh(110) and Fh(120) and tridentate on Fh(100). Surface complex stability depends on the charge of the Pu, indicating primarily ionic Pu-O bonds, though Pu(f) and O(p) states hybridise in the bonding region of the valence band. The Pu-O interactions are determined as partially covalent using the quantum theory of atoms in molecules, consistent with our previous findings for Pu(IV) bound to the Fe₁₃ Keggin cluster. Our work supports recent experimental evidence that Pu(IV) uptake begins <i>via</i> the Keggin and remains bound through transformation to Fh.</p>","PeriodicalId":74,"journal":{"name":"Environmental Science: Processes & Impacts","volume":" ","pages":""},"PeriodicalIF":4.3,"publicationDate":"2025-07-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144641272","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"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":"Physicochemical properties of tire-derived <i>para</i>-phenylenediamine quinones - a comparison of experimental and computational approaches.","authors":"Simon H Maguire, Misha Zvekic, Angelina Jaeger, Joseph Monaghan, Erik T Krogh, Heather A Wiebe","doi":"10.1039/d5em00153f","DOIUrl":"https://doi.org/10.1039/d5em00153f","url":null,"abstract":"<p><p><i>Para</i>-phenylenediamine (PPD) compounds are added to tire rubber at percent levels to sacrificially react with oxidants for prolonged service life. Recently, the PPD transformation product <i>N</i>-(1,3-dimethylbutyl)-<i>N</i>'-phenyl-<i>p</i>-phenylenediamine quinone (6PPDQ) has been identified in roadway runoff as a potent toxicant for coho salmon (<i>Oncorhynchus kisutch</i>). As 6PPD may be phased out in favour of alternative PPDs, understanding the physicochemical properties of their corresponding quinones is important for predicting their environmental fate, distribution, and toxicity. Here, we present an experimentally determined log <i>K</i>_OW for 6PPDQ (4.0 ± 0.2) as well as water solubility values for 6PPDQ and five structural analogues (3.2-170 μg L^-1). The water solubilities were several orders of magnitude lower than those predicted by EPI Suite and OPERA, popular Quantitative Structure Activity Relationship (QSAR) programs. We also report octanol-water and air-water partition ratios for PPDQs using Density Functional Theory (DFT) and QSAR approaches. Both methods provided similar rank ordering of compounds. We found that DFT tends to underestimate log <i>K</i>_OW values, while QSAR models provide a better agreement with experimental results. Conversely, QSAR models provided poorer predictions of log <i>K</i>_AW values than DFT. We discuss the strengths and limitations of both computational approaches, and the need for more experimentally derived values. We caution researchers interpreting predicted physicochemical properties, particularly for emerging contaminants for which QSARs may be insufficiently parameterized.</p>","PeriodicalId":74,"journal":{"name":"Environmental Science: Processes & Impacts","volume":" ","pages":""},"PeriodicalIF":4.3,"publicationDate":"2025-07-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144641271","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"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}