Environmental Science: Processes & Impacts最新文献

{"title":"Formation of atmospheric molecular clusters containing nitric acid with ammonia, methylamine, and dimethylamine.","authors":"Dong-Ping Chen, Wen Ma, Chun-Hong Yang, Ming Li, Zhao-Zhen Zhou, Yang Zhang, Xi-Cun Wang, Zheng-Jun Quan","doi":"10.1039/d4em00330f","DOIUrl":"https://doi.org/10.1039/d4em00330f","url":null,"abstract":"<p><p>This study investigates the formation of atmospheric molecular clusters containing ammonia (NH₃, A), methylamine (CH₃NH₂, MA), or dimethylamine (CH₃NHCH₃, DMA) with nitric acid (HNO₃, NA) using quantum mechanics. The Atmospheric Cluster Dynamic Code (ACDC) was employed to simulate the total evaporation rate, formation rate, and growth pathways of three types of clusters under dry and hydrated conditions. This study evaluates the enhancing potential of A/MA/DMA for NA-based new particle formation (NPF) at parts per trillion (ppt) levels. The results indicate that A/MA/DMA can enhance NA-based NPF at high nitric acid concentrations and low temperatures in the atmosphere. The enhancing potential of MA is weaker than that of DMA but stronger than that of A. Cluster growth predominantly follows the lowest free energy pathways on the acid-base grid, with the formation of initial acid-base dimers (NA)(A), (NA)(MA), and (NA)(DMA) being crucial. Hydration influences the evaporation rate and formation rate of clusters, especially for initial clusters. When the humidity is at 100%, the formation rate for NA-A, NA-MA, and NA-DMA clusters can increase by approximately 10⁹, 10⁷, and 10⁴-fold compared to the corresponding unhydrated clusters, respectively. These results highlight the significance of nitric acid nucleation in NPF events in low-temperature, high-humidity atmospheres, particularly in regions like China with significant automobile exhaust pollution.</p>","PeriodicalId":74,"journal":{"name":"Environmental Science: Processes & Impacts","volume":null,"pages":null},"PeriodicalIF":4.3,"publicationDate":"2024-10-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142398744","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":"Exploring the interactions of glyphosate in soil: the sorption scenario upon soil depletion and effect on waterleaf (<i>Talinum triangulare</i>) growth.","authors":"Paul N Diagboya, Bamidele I Olu-Owolabi, Rolf-Alexander Düring","doi":"10.1039/d4em00433g","DOIUrl":"https://doi.org/10.1039/d4em00433g","url":null,"abstract":"<p><p>The pesticide glyphosate has contributed immensely to the ease of farming and high yields. However, the ever-increasing environmental input of pesticides is of particular interest due to several unintended effects on non-target organisms. In soil, the sorption, transport, possible uptake, and effect on plant growth are still not well understood, and much so for the sub-Sahara. Sorption processes are contingent on the soil composition, characteristics, and ambient conditions, and these are becoming increasingly affected by climate change in a way that may alter pesticide fate. Hence, representative sub-Saharan whole soil (WS) treated to eliminate organic matter (OMR) and iron oxides (IOR) was employed to ascertain the contributions of these major constituents to glyphosate sorption processes, as well as ascertain the effect of glyphosate in soil on the growth of <i>Talinum triangulare</i>-waterleaf. Glyphosate sorption for all treatments was rapid with equilibrium at around 720 min. The sorption decreased as pH increased, and was concentration-dependent, gradually increasing with glyphosate concentration. The process was endothermic, and sorption data were better described by the fractal pseudo-second-order and Freundlich adsorption isotherm models, suggesting a complex interplay of interactive sorption forces. The IOR sample (with iron oxide depleted but organic matter intact) exhibited higher sorption than the OMR and WS, highlighting the contribution of organic matter in glyphosate sorption. Hysteresis was high for all samples and increased with temperature. Considering the unregulated usage of glyphosate in the sub-Sahara, the poor sorption, especially in treated soils, observed in this study suggests a high possibility of glyphosate leaching into the aquifer and poisoning of this water source, while the high hysteresis implied the bio-availability of glyphosate in surface soil for plant absorption, hence affecting growth; as confirmed in the waterleaf growth study where growth in the organic-matter/iron-oxide-depleted soils was substantially stunted. Hence, glyphosate affects waterleaf growth, especially in organic-matter/iron-oxide-depleted soils.</p>","PeriodicalId":74,"journal":{"name":"Environmental Science: Processes & Impacts","volume":null,"pages":null},"PeriodicalIF":4.3,"publicationDate":"2024-10-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142386447","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":"Dynamics of residential indoor gas- and particle-phase water-soluble organic carbon: measurements during the CASA experiment.","authors":"Marc Webb, Glenn Morrison, Karsten Baumann, Jienan Li, Jenna C Ditto, Han N Huynh, Jie Yu, Kathryn Mayer, Liora Mael, Marina E Vance, Delphine K Farmer, Jonathan Abbatt, Dustin Poppendieck, Barbara J Turpin","doi":"10.1039/d4em00340c","DOIUrl":"10.1039/d4em00340c","url":null,"abstract":"<p><p>Previous time-integrated (2 h to 4 h) measurements show that total gas-phase water-soluble organic carbon (WSOC_g) is 10 to 20 times higher inside homes compared to outside. However, concentration dynamics of WSOC_g and total particle phase WSOC (WSOC_p)-are not well understood. During the Chemical Assessment of Surfaces and Air (CASA) experiment, we measured concentration dynamics of WSOC_g and WSOC_p inside a residential test facility in the house background and during scripted activities. A total organic carbon (TOC) analyzer pulled alternately from a particle-into-liquid sampler (PILS) or a mist chamber (MC). WSOC_g concentrations (215 ± 29 μg-C m^-3) were generally 36× higher than WSOC_p (6 ± 3 μg-C m^-3) and 20× higher than outdoor levels. A building-specific emission factor (<i>E</i>_f) of 31 mg-C h^-1 maintained the relatively high house WSOC_g background, which was dominated by ethanol (46 μg-C m^-3 to 82 μg-C m^-3). When we opened the windows, WSOC_g decayed slower (2.8 h^-1) than the air change rate (21.2 h^-1) and <i>E</i>_f increased (243 mg-C h^-1). The response (increased <i>E</i>_f) suggests WSOC_g concentrations are regulated by large near surface reservoirs rather than diffusion through surface materials. Cooking and ozone addition had a small impact on WSOC, whereas surface cleaning, volatile organic compound (VOC) additions, or wood smoke injections had significant impacts on WSOC concentrations. WSOC_g concentration decay rates from these activities (0.4 h^-1 to 4.0 h^-1) were greater than the normal operating 0.24 h^-1 air change rate, which is consistent with an important role for surface removal.</p>","PeriodicalId":74,"journal":{"name":"Environmental Science: Processes & Impacts","volume":null,"pages":null},"PeriodicalIF":4.3,"publicationDate":"2024-10-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142379531","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":"Combined temperature and salinity effects on the passive sampling of PAHs with an assessment of impacts to petroleum toxicity.","authors":"Ibukun Ola, Carsten Drebenstedt, Robert M Burgess, Lane Tidwell, Kim Anderson, Nils Hoth, Christoph Külls","doi":"10.1039/d4em00133h","DOIUrl":"https://doi.org/10.1039/d4em00133h","url":null,"abstract":"<p><p>In equilibrium-based passive sampling applications, the accuracy of estimating freely dissolved concentration (<i>C</i>_free) of hydrophobic organic compounds (HOCs) relies on the passive sampler-water partition coefficient (<i>K</i>_PS-W) values applied. The vast majority of <i>K</i>_PS-W are generated under standard conditions: 20 °C in deionized or freshwater. Few empirically derived values are available for non-standard conditions. In this study, polyethylene (PE)-water partitioning coefficients (<i>K</i>_PE-W) were experimentally determined for 15 polycyclic aromatic hydrocarbons (PAHs, comprising 9 parent and 6 alkylated compounds) under three different temperature (10, 20, 30 °C) and salinity (0, 18 and 36‰) regimes, the <i>K</i>_PE-W values were found to correlate strongly with a variety of molecular parameters (<i>e.g.</i>, octanol-water partition coefficients (<i>K</i>_OW), molecular weight (MW) and molecular volume (<i>M</i>_VOL)). The effects of temperature and salinity on the magnitude of <i>K</i>_PE-W were found to be substantial. For temperature, the values range between -0.005 and -0.023 log units per °C; these values indicate that every 10 °C rise in temperature would potentially decrease the <i>K</i>_PE-W by a factor of between 0.4 to 1.6. For salinity, the values range from 0.0028 to 0.0057 log units per unit ‰, indicating that an 18‰ increase in salinity would likely increase the <i>K</i>_PE-W by a factor of between 0.28 and 0.82. Moreover, temperature and salinity were shown to be independent of each other and non-interacting. Temperature effects were chemical-specific and moderately dependent on hydrophobicity (expressed as the <i>K</i>_OW), whereas salinity effects were independent of hydrophobicity. We also assessed the combined impact of temperature and salinity, which showed increasing effects with the hydrophobicity of the PAHs studied. Based on the results, <i>K</i>_PE-W values adjusted for site-specific temperature and salinity can be calculated. The impact of applying such site-specific values was demonstrated using a PE-based field monitoring dataset for PAHs from coastal waters of Grand Isle (LA, USA) collected during the 2010 Deepwater Horizon oil spill. When <i>K</i>_PE-W values were adjusted to 10 °C and 30 °C, the final freely dissolved concentrations (<i>C</i>_free) decreased or increased depending on the adjustment. Use of the results of this investigation allow for adjusting existing PE-based datasets to site-specific conditions resulting in more accurate <i>C</i>_free values for estimating exposure and adverse ecological effects.</p>","PeriodicalId":74,"journal":{"name":"Environmental Science: Processes & Impacts","volume":null,"pages":null},"PeriodicalIF":4.3,"publicationDate":"2024-10-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142379530","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":"Indoor air concentrations of PM_2.5 quartz fiber filter-collected ionic PFAS and emissions to outdoor air: findings from the IPA campaign.","authors":"Naomi Y Chang, Clara M A Eichler, Daniel E Amparo, Jiaqi Zhou, Karsten Baumann, Elaine A Cohen Hubal, Jason D Surratt, Glenn C Morrison, Barbara J Turpin","doi":"10.1039/d4em00359d","DOIUrl":"https://doi.org/10.1039/d4em00359d","url":null,"abstract":"<p><p>Per- and polyfluoroalkyl substances (PFAS) are prevalent in consumer products used indoors. However, few measurements of ionic PFAS exist for indoor air. We analyzed samples collected on PM_2.5 quartz fiber filters (QFFs) in 11 North Carolina homes 1-3 times in living rooms (two QFFs in series), and immediately outside each home (single QFF), for 26 ionic PFAS as part of the 9 months Indoor PFAS Assessment (IPA) Campaign. All targeted PFAS, except for PFDS and 8:2 monoPAP, were detected indoors. PFBA, PFHpA, PFHxA, PFOA, PFOS, and 6:2 diPAP were detected in >50% of indoor samples. PFHxA, PFOA, and PFOS had the highest detection frequency (DF = 80%; medians = 0.5-0.7 pg m^-3), while median PFBA concentrations (3.6 pg m^-3; DF = 67%) were highest indoors. Residential indoor air concentrations (sum of measured PFAS) were, on average, 3.4 times higher than residential outdoor air concentrations, and an order of magnitude higher than regional background concentrations. Indoor-to-outdoor emission rate estimates suggest that emissions from single unit homes could be a meaningful contributor to PFBA, PFOA, and PFOS emissions in populated areas far from major point sources. Backup QFFs were observed to adsorb some targeted PFAS from the gas-phase, making reported values upper-bounds for particle-phase and lower-bounds for total air (gas plus particle) concentrations. We found that higher concentrations of carbonaceous aerosol were associated with a shift in partitioning of short chain PFCAs and long chain PFSAs toward the particle phase.</p>","PeriodicalId":74,"journal":{"name":"Environmental Science: Processes & Impacts","volume":null,"pages":null},"PeriodicalIF":4.3,"publicationDate":"2024-10-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142363525","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":"Finding non-fluorinated alternatives to fluorinated gases used as refrigerants.","authors":"Juliane Glüge, Katharina Breuer, Armin Hafner, Christian Vering, Dirk Müller, Ian T Cousins, Rainer Lohmann, Gretta Goldenman, Martin Scheringer","doi":"10.1039/d4em00444b","DOIUrl":"10.1039/d4em00444b","url":null,"abstract":"<p><p>Hydrofluorocarbons (HFCs) and so-called hydrofluoroolefins (HFOs) are used as refrigerants in air conditioning, refrigeration, chillers, heat pumps and devices for dehumidification and drying. However, many HFCs, including R-134a and R-125, have a high global warming potential and some of the HFCs and HFOs degrade atmospherically and form trifluoroacetic acid (TFA) as a persistent degradation product. Rising levels of TFA around the globe reveal an urgent need to replace fluorinated refrigerants with non-fluorinated working fluids to avoid direct emissions due to leakage, incorrect loading or removal. It is important, however, also to select refrigerants with high efficiencies to avoid increasing indirect CO₂ emissions due to higher energy consumption during the use phase. The present study investigates the available non-fluorinated alternatives to fluorinated refrigerants and shows that a transition to non-fluorinated refrigerants, in general, is possible and has happened in many sectors already. Technically, there are only slight barriers to overcome in order to replace fluorinated refrigerants in almost all newly developed systems conforming to existing standards. Additionally, we show that alternatives are available even for some use cases for which derogations have been proposed in the EU PFAS restriction proposal and suggest making these derogations more specific to support a speedy transition to non-fluorinated refrigerants in all sectors.</p>","PeriodicalId":74,"journal":{"name":"Environmental Science: Processes & Impacts","volume":null,"pages":null},"PeriodicalIF":4.3,"publicationDate":"2024-10-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11448211/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142363524","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"环境科学与生态学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Associations of indoor airborne microbiome with lung function: evidence from a randomized, double-blind, crossover study of microbial intervention.","authors":"Yetong Zhao, Shan Liu, Wanzhou Wang, Luyi Li, Wenlou Zhang, Xuezhao Ji, Di Yang, Xinbiao Guo, Furong Deng","doi":"10.1039/d4em00392f","DOIUrl":"https://doi.org/10.1039/d4em00392f","url":null,"abstract":"<p><p>Microorganisms constitute an essential component of the indoor ecosystem and may pose potential health risks after inhalation. However, evidence regarding the impact of indoor airborne microbiome on general respiratory health is scarce. Additionally, while air purification has been shown to be an effective strategy for controlling culturable bioaerosols, its impact on indoor airborne microbiome remains unclear. To determine the impact of indoor airborne microbial exposure on lung function, and whether and how air purification can modify indoor airborne microbiome, we conducted a randomized, double-blind, crossover study employing air purification intervention among 68 healthy young adults in Beijing, China. Indoor airborne bacteria and fungi were characterized using amplicon sequencing technology and quantified by qPCR. Our results indicated positive associations between indoor airborne microbial α-diversity and lung function indices; however, adverse effects from total microbial load were observed. Males were more susceptible to microbial exposure than females. Beneficial effects from richness in Actinobacteria, Bacteroidia, Oxyphotobacteria, Bacilli, Clostridia, Alphaproteobacteria, Gammaproteobacteria, Dothideomycetes, and Sordariomycetes, and detrimental effects from five Proteobacteria genera, including <i>Dechloromonas</i>, <i>Hydrogenophaga</i>, <i>Klebsiella</i>, <i>Pseudomonas</i>, and <i>Tolumonas</i>, were also identified. Air purification contributed to decreased fungal diversity and total fungal load, but not the overall microbial community structure. Our study demonstrates the significant role of indoor airborne microbiome in regulating human respiratory health and provides inspiration for improving health through manipulation of indoor microbiome. Meanwhile, our study also underscores the importance of balancing the potential benefits from decreased microbial load and the underlying risks from reduced microbial diversity while applying environmental microbial interventions.</p>","PeriodicalId":74,"journal":{"name":"Environmental Science: Processes & Impacts","volume":null,"pages":null},"PeriodicalIF":4.3,"publicationDate":"2024-10-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142360781","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 and their impact on ice nucleation efficiency of respiratory viral RNA and proteins.","authors":"Mattie Hibbs, Devendra Pal, Gorjana Barudzija, Parisa A Ariya","doi":"10.1039/d4em00411f","DOIUrl":"10.1039/d4em00411f","url":null,"abstract":"<p><p>Ice nucleation processes in the earth's atmosphere are critical for cloud formation, radiation, precipitation, and climate change. We investigated the physicochemical properties and ice nucleation potential of selected viral aerosols, including their RNA and proteins, using advanced techniques such as scanning-transmission electron microscopy (S/TEM), small angle X-ray scattering (SAXS), particle analyzers, and a peltier chamber. The experiments revealed that RNA particles obtained from MS2 bacteriophage had a mean freezing point of -13.9 ± 0.3 °C, comparable to the average ice nucleation temperature of global dust particles, which is approximatively -15 °C. RNA from MS2, Influenza, SARS-CoV-1 and SARS-CoV-2 demonstrated average ice nucleation temperatures of -13.9 ± 0.3 °C, -13.7 ± 0.3 °C, -13.7 ± 0.3 °C, and -15.9 ± 0.4 °C, respectively. SAXS analysis indicated a high local crystallinity value of 0.5 of MS2 RNA particles, hinting that high crystalline nature may contribute to their effectiveness as ice nuclei. Dilution experiments show that viral RNA consistently catalyzes ice nucleation. The addition of dust-containing particles, such as Fe₂O₃, CuO, and TiO₂, to MS2 bacteriophage droplets enhanced ice nucleation, as did UV radiation. We herein discuss the implications of this work on ice nucleation and freezing processes.</p>","PeriodicalId":74,"journal":{"name":"Environmental Science: Processes & Impacts","volume":null,"pages":null},"PeriodicalIF":4.3,"publicationDate":"2024-10-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142337475","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":"Improved prediction of PFAS partitioning with PPLFERs and QSPRs.","authors":"Trevor N Brown, James M Armitage, Alessandro Sangion, Jon A Arnot","doi":"10.1039/d4em00485j","DOIUrl":"https://doi.org/10.1039/d4em00485j","url":null,"abstract":"<p><p>Per- and polyfluoroalkyl substances (PFAS) are chemicals of high concern and are undergoing hazard and risk assessment worldwide. Reliable physicochemical property (PCP) data are fundamental to assessments. However, experimental PCP data for PFAS are limited and property prediction tools such as quantitative structure-property relationships (QSPRs) therefore have poor predictive power for PFAS. New experimental data from Endo 2023 are used to improve QSPRs for predicting poly-parameter linear free energy relationship (PPLFER) descriptors for calculating water solubility (<i>S</i>_W), vapor pressure (VP) and the octanol-water (<i>K</i>_OW), octanol-air (<i>K</i>_OA) and air-water (<i>K</i>_AW) partition ratios. The new experimental data are only for neutral PFAS, and the QSPRs are only applicable to neutral chemicals. A key PPLFER descriptor for PFAS is the molar volume and this work compares different versions and makes recommendations for obtaining the best PCP predictions. The new models are included in the freely available IFSQSAR package (version 1.1.1), and property predictions are compared to those from the previous IFSQSAR (version 1.1.0) and from QSPRs in the US EPA's EPI Suite (version 4.11) and OPERA (version 2.9) models. The results from the new IFSQSAR models show improvements for predicting PFAS PCPs. The root mean squared error (RMSE) for predicting log <i>K</i>_OW<i>versus</i> expected values from quantum chemical calculations was reduced by approximately 1 log unit whereas the RMSE for predicting log <i>K</i>_AW and log <i>K</i>_OA was reduced by 0.2 log units. IFSQSAR v.1.1.1 has an RMSE one or more log units lower than predictions from OPERA and EPI Suite when compared to expected values of log <i>K</i>_OW, log <i>K</i>_AW and log <i>K</i>_OA for PFAS, except for EPI Suite predictions for log <i>K</i>_OW which have a comparable RMSE. Recommendations for future experimental work for PPLFER descriptors for PFAS and future research to improve PCP predictions for PFAS are presented.</p>","PeriodicalId":74,"journal":{"name":"Environmental Science: Processes & Impacts","volume":null,"pages":null},"PeriodicalIF":4.3,"publicationDate":"2024-09-30","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142337474","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":"Critical insights into data curation and label noise for accurate prediction of aerobic biodegradability of organic chemicals†","authors":"Paulina Körner, Juliane Glüge, Stefan Glüge and Martin Scheringer","doi":"10.1039/D4EM00431K","DOIUrl":"10.1039/D4EM00431K","url":null,"abstract":"<p >The focus of this work is to enhance state-of-the-art Machine Learning (ML) models that can predict the aerobic biodegradability of organic chemicals through a data-centric approach. To do that, an already existing dataset that was previously used to train ML models was analyzed for mismatching chemical identifiers and data leakage between test and training set and the detected errors were corrected. Chemicals with high variance between study results were removed and an XGBoost was trained on the dataset. Despite extensive data curation, only marginal improvement was achieved in the classification model's performance. This was attributed to three potential reasons: (1) a significant number of data labels were noisy, (2) the features could not sufficiently represent the chemicals, and/or (3) the model struggled to learn and generalize effectively. All three potential reasons were examined and point (1) seemed to be the most decisive one that prevented the model from generating more accurate results. Removing data points with possibly noisy labels by performing label noise filtering using two other predictive models increased the classification model's balanced accuracy from 80.9% to 94.2%. The new classifier is therefore better than any previously developed classification model for ready biodegradation. The examination of the key characteristics (molecular weight of the substances, proportion of halogens present and distribution of degradation labels) and the applicability domain indicate that no/not a large share of difficult-to-learn substances has been removed in the label noise filtering, meaning that the final model is still very robust.</p>","PeriodicalId":74,"journal":{"name":"Environmental Science: Processes & Impacts","volume":null,"pages":null},"PeriodicalIF":4.3,"publicationDate":"2024-09-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://pubs.rsc.org/en/content/articlepdf/2024/em/d4em00431k?page=search","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142337473","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"环境科学与生态学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}