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1.
Environ Sci Process Impacts ; 26(6): 991-1007, 2024 Jun 19.
Artigo em Inglês | MEDLINE | ID: mdl-38743054

RESUMO

Due to the lack of experimental toxicity data for environmental chemicals, there arises a need to fill data gaps by in silico approaches. One of the most commonly used in silico approaches for toxicity assessment of small datasets is the Quantitative Structure-Activity Relationship (QSAR), which generates predictive models for the efficient prediction of query compounds. However, the reliability of the predictions from QSARs derived from small datasets is often questionable from a statistical point of view. This is due to the presence of a larger number of descriptors as compared to the number of training compounds, which reduces the degree of freedom of the developed model. To reduce the overall prediction error for a particular QSAR model, we have proposed here the computation of the novel Arithmetic Residuals in K-groups Analysis (ARKA) descriptors. We have reduced the number of modeling descriptors in a supervised manner by partitioning them into K classes (K = 2 here) depending on the higher mean normalized values of the descriptors to a particular response class, thus preventing the loss of chemical information. A scatter plot of the data points using the values of two ARKA descriptors (ARKA_2 vs. ARKA_1) can potentially identify activity cliffs, less confident data points, and less modelable data points. We have used here five representative environmentally relevant endpoints (skin sensitization, earthworm toxicity, milk/plasma partitioning, algal toxicity, and rodent carcinogenicity of hazardous chemicals) with graded responses to which the ARKA framework was applied for classification modeling. On comparing the performance of the models generated using conventional QSAR descriptors and the ARKA descriptors, the prediction quality of the models derived from ARKA descriptors was found, based on multiple graded-data validation metrics-derived decision criteria, much better than the models derived from QSAR descriptors signifying the potential of ARKA descriptors in ecotoxicological classification modeling of small data sets. Additionally, this holds true for the Read-Across approach as well, since the Read-Across predictions using ARKA descriptors supersede the predictions generated from QSAR descriptors. For the ease of users, a Java-based expert system has been developed that computes the ARKA descriptors from the input of QSAR descriptors.


Assuntos
Poluentes Ambientais , Aprendizado de Máquina , Relação Quantitativa Estrutura-Atividade , Medição de Risco/métodos , Poluentes Ambientais/toxicidade , Poluentes Ambientais/química , Animais , Testes de Toxicidade
2.
Chem Commun (Camb) ; 59(22): 3193-3205, 2023 Mar 14.
Artigo em Inglês | MEDLINE | ID: mdl-36826793

RESUMO

We propose novel chemometers - passive equilibrium samplers of, e.g., silicone - as an integrative tool for the assessment of hydrophobic organic compounds in multimedia environments. The traditional way of assessing levels of organic pollutants across different environmental compartments is to compare the chemical concentration normalized to the major sorptive phase in two or more media. These sorptive phases for hydrophobic organic compounds differ between compartments, e.g., lipids in biota and organic carbon in sediments. Hence, comparability across media can suffer due to differences in sorptive capacities, but also extraction protocols and bioavailability. Chemometers overcome these drawbacks; they are a common, universal and well-defined polymer reference phase for sampling of a large range of nonpolar organic pollutants in different matrices like biota, sediment and water. When bringing the chemometer into direct contact with the sample, the chemicals partition between the sample and the polymer until thermodynamic equilibrium partitioning is established. At equilibrium, the chemical concentrations in the chemometers can be determined and directly compared between media, e.g., between organisms of different trophic levels or inhabiting different areas, between organs within an organism or between biotic and abiotic compartments, amongst others. Chemometers hence allow expressing the data on a common basis, as the equilibrium partitioning concentrations in the polymer, circumventing normalizations. The approach is based on chemical activity rather than total concentrations, and as such, gives a measure of the "effective concentration" of a compound or a mixture. Furthermore, chemical activity is the main driver for partitioning, biouptake and toxicity. As an additional benefit, the extracts of the chemometers only require limited cleanup efforts, avoiding introduction of a bias between chemicals of different persistence, and can be submitted to both chemical analysis and/or bioanalytical profiling.


Assuntos
Poluição Química da Água , Multimídia , Compostos Orgânicos , Polímeros , Poluentes Ambientais/análise , Poluentes Ambientais/química
3.
J Environ Manage ; 312: 114919, 2022 Jun 15.
Artigo em Inglês | MEDLINE | ID: mdl-35358846

RESUMO

The development of cost-effective and applied catalysts for organic pollutants degradation is the cornerstone for the future valorizations of these hazardous wastes. Garlic peel was employed as solid support for the assembly of cobalt nanoparticles and was further applied for the catalytic degradation of 4-nitrophenol, bromophenol blue, and a mixture of both. A Cobalt@garlic peel nanocomposite with the morphology of semi-spherical and randomly distributed nanoparticles was prepared without the aid of any hazardous chemicals. The functional groups facilitated the adsorption of cobalt ions onto the surface of garlic peel through van der Waals forces and/or hydrogen bonds. The catalytic experiments were carried out under different operational parameters including pollutant concentration, catalytic dosage, and pH value to identify the optimal conditions for the model solutions. The results showed that the optimal pH for 4-nitrophenol degradation was around 9 and the maximum rate constant 4.56 × 10-3 sec-1. The most prominent feature of the proposed catalyst is the easy/efficient recovery and recycling of the nanoparticles from the reacting medium. This work provided a simple method for designing other similar biomass-stabilized nanocatalysts which might sharply reduce the catalytic treatment costs and broaden the scope of applications.


Assuntos
Poluentes Ambientais , Alho , Nanocompostos , Adsorção , Catálise , Cobalto/química , Poluentes Ambientais/química
4.
Biomolecules ; 11(12)2021 12 18.
Artigo em Inglês | MEDLINE | ID: mdl-34944542

RESUMO

To reduce anthropological pressure on the environment, the implementation of novel technologies in present and future economies is needed for sustainable development. The food industry, with dairy and meat production in particular, has a significant environmental impact. Global poultry production is one of the fastest-growing meat producing sectors and is connected with the generation of burdensome streams of manure, offal and feather waste. In 2020, the EU alone produced around 3.2 million tonnes of poultry feather waste composed primarily of keratin, a protein biopolymer resistant to conventional proteolytic enzymes. If not managed properly, keratin waste can significantly affect ecosystems, contributing to environmental pollution, and pose a serious hazard to human and livestock health. In this article, the application of keratinolytic enzymes and microorganisms for promising novel keratin waste management methods with generation of new value-added products, such as bioactive peptides, vitamins, prion decontamination agents and biomaterials were reviewed.


Assuntos
Poluentes Ambientais/química , Plumas/química , Peptídeo Hidrolases/metabolismo , Animais , União Europeia , Indústria Alimentícia , Humanos , Proteólise , Desenvolvimento Sustentável , Gerenciamento de Resíduos
5.
Chem Commun (Camb) ; 57(80): 10277-10291, 2021 Oct 07.
Artigo em Inglês | MEDLINE | ID: mdl-34533545

RESUMO

The extensive use of plastic and the absence of efficient and sustainable methods for its degradation has raised critical concerns about its disposal and degradation. Furthermore, the escalated use of personal protective equipment (PPE) and masks during the ongoing COVID-19 pandemic has put us under tremendous pressure of generating huge amounts of plastic waste. Traditional plastic waste disintegration protocols, while effective, pose additional inevitable environmental risks. Owing to this, almost all the used plastic is directly discarded into the marine and terrestrial bodies, causing great harm to the flora and fauna. Plastic has even started entering the food chain in the form of micro- and nano-plastics, leading to deleterious effects. Considering the global need for finding sustainable ways to degrade plastic, several approaches have been developed. Herein we highlight and rationally compare the recent reports on the development of benign alternatives for the sustainable disintegration of plastic detritus into value-added products. Here we discuss, in depth, photoreforming of a variety of polymers to liquid fuels under natural conditions; enzyme-based deconstruction of polymeric materials via microorganisms and their engineered mutants into useful virgin monomers at ambient temperature; and pyrocatalytic degradation of polyethylene through efficient synthetic materials into valuable fuels and waxes. By critically analyzing the methods, we also provide our opinion on such sustainable techniques and discuss newer approaches related to bioinspired and biomimetic chemistry principles for the management of plastic waste.


Assuntos
Poluentes Ambientais/química , Plásticos/química , Polímeros/química , Desenvolvimento Sustentável , Gerenciamento de Resíduos/métodos , Biodegradação Ambiental , Humanos
6.
Ecotoxicol Environ Saf ; 220: 112381, 2021 Sep 01.
Artigo em Inglês | MEDLINE | ID: mdl-34091184

RESUMO

Developing monolithic carbon-based catalyst with low cost, easy separation and high performance to degrade pollutants via PMS activation is crucial. In this work, a series of novel monolithic Me-CA catalysts based on biomass derived carbon aerogel were prepared by hydrothermal method using waste watermelon peel as raw material. Co-CA catalyst showed excellent performance to activate PMS for 2, 4-DCP degradation in different temperature and different water matrices. Different pollutants, such as ciprofloxacin (CIP), bisphenol A (BPA), and 2, 4-dichlorophenoxyacetic acid (2, 4-D) could also be removed in the Co-CA/PMS system. As expected, Co-CA could be easily separated from degraded solution, and show high stability and reusability for PMS activation with a lower cobalt leaching. Based on the results of the quenching tests, electron paramagnetic resonance (EPR) spectra, Chronoamperometric test (i-t curves) and electro-chemical impedance spectroscopy (EIS), the PMS activation mechanism was proposed. The phytotoxicity assessment determined by germination situation of mung bean indicated that PMS activation could eliminate the hazards of 2, 4-D. Therefore, this study provides a low cost, efficient and environmental-friendly monolithic biomass carbon aerogel catalyst for different pollutants degradation, which further advances monolithic catalyst for practical wastewater treatment.


Assuntos
Carbono/química , Cobalto/química , Recuperação e Remediação Ambiental/métodos , Peróxidos/química , Ácido 2,4-Diclorofenoxiacético/química , Ácido 2,4-Diclorofenoxiacético/toxicidade , Biomassa , Catálise , Poluentes Ambientais/química , Poluentes Ambientais/toxicidade , Eliminação de Resíduos , Vigna/efeitos dos fármacos
7.
Molecules ; 26(5)2021 Mar 05.
Artigo em Inglês | MEDLINE | ID: mdl-33807763

RESUMO

The Sustainable Development Goals (SDGs) have been proposed to give a possible future to humankind. Due to the multidimensional characteristic of sustainability, SDGs need research activities with a multidisciplinary approach. This work aims to provide a critical review of the results concerning sustainable materials obtained by Italian researchers affiliated to the National Interuniversity Consortium of Materials Science and Technology (INSTM) and their contribution to reaching specific indicators of the 17 SDGs. Data were exposed by using the Web of Science (WoS) database. In the investigated period (from 2016 to 2020), 333 works about sustainable materials are found and grouped in one of the following categories: chemicals (33%), composites (11%), novel materials for pollutants sequestration (8%), bio-based and food-based materials (10%), materials for green building (8%), and materials for energy (29%). This review contributes to increasing the awareness of several of the issues concerning sustainable materials but also to encouraging the researchers to focus on SDGs' interconnections. Indeed, the mapping of the achievements can be relevant to the decision-makers to identify the opportunities that materials can offer to achieve the final goals. In this frame, a "Sustainable Materials Partnership for SDGs" is envisaged for more suitable resource management in the future.


Assuntos
Materiais Biocompatíveis , Desenvolvimento Sustentável , Fontes Geradoras de Energia , Poluentes Ambientais/química , Poluentes Ambientais/isolamento & purificação , Alimentos , Objetivos , Itália
8.
Ecotoxicol Environ Saf ; 208: 111689, 2021 Jan 15.
Artigo em Inglês | MEDLINE | ID: mdl-33396021

RESUMO

Gunshot residue (GSR) stemming from the discharge of firearms has been essential to advancements in the field of forensic science however the human and environmental health impacts from GSR are far less researched. GSR represents a multifaceted concern: it contains a complex mixture of inorganic and organic components and produces airborne particles with variable sizes, depositions, and fates. Herein we evaluate studies in the literature examining GSR collection, deposition, composition, environmental contamination, and potential remediation techniques within the last two decades (2000 - 2020). Throughout we reflect upon key findings and weaknesses in relation to environmental characterization of GSR and associated firearm contaminants. Research focused on techniques to analyze both inorganic and organic GSR simultaneously has begun, but requires additional effort. A vast majority of the available environmental characterization literature focuses on soil contamination at outdoor firing ranges for a select number of elements (Cu, Pb, Sb) with comparisons between ranges or at different collection distances and depths. There is limited ability for between study comparisons due to collection and analysis differences as well as a lack of background soil sampling. Notably, these studies lack direct quantification of the contribution of contaminants from GSR as well as analysis of organic compounds. Currently, there is a need for air monitoring to determine the composition, deposition, and fate of GSR, particularly in outdoor settings. This review summarizes the collection, characterization, and environmental studies related to GSR and highlights areas of research needed to establish the environmental health impacts.


Assuntos
Poluentes Ambientais , Poluição Ambiental/análise , Recuperação e Remediação Ambiental/métodos , Armas de Fogo , Animais , Antimônio/análise , Poluentes Ambientais/análise , Poluentes Ambientais/química , Poluição Ambiental/prevenção & controle , Humanos , Chumbo/análise , Compostos Orgânicos/análise
9.
SAR QSAR Environ Res ; 31(12): 935-950, 2020 Dec.
Artigo em Inglês | MEDLINE | ID: mdl-33179988

RESUMO

The Monte Carlo algorithm was applied to formulate a robust quantitative structure-property relationship (QSPR) model to compute the reactions rate constants of hydrated electron values for a data set of 309 water contaminants containing 125 aliphatic and 184 phenyl-based chemicals. The QSPR models were computed with the hybrid optimal descriptors which were procured by combining the SMILES and hydrogen-suppressed molecular graph for both classes of compounds. Approximately 75% of the total experimental data set was randomly divided into training and invisible training sets, while approximately 25% was divided into calibration and validation sets. The authenticity and robustness of the developed QSPR models were also judged by the Index of Ideality of Correlation. In QSPR modelling of aliphatic compounds, the numerical values of r T r a i n i n g 2 , r V a l i d a t i o n 2 , Q T r a i n i n g 2 and Q V a l i d a t i o n 2 were in the range of 0.852-0.905, 0.815-0.894, 0.839-0.897 and 0.737-0.867, respectively. Whereas, in the QSPR modelling of phenyl-based compounds, the numerical values of r T r a i n i n g 2 , r V a l i d a t i o n 2 , Q T r a i n i n g 2 and Q V a l i d a t i o n 2 were in the range of 0.867-0.896, 0.852-0.865, 0.816-0.850 and 0.760-0.762, respectively. The structural attributes, which are promoters of l o g K e a q - increase/decrease are also extracted from the SMILES notation for mechanistic interpretation. These QSPR models can also be applied to compute the reaction rate constants of organic contaminants.


Assuntos
Elétrons , Poluentes Ambientais/química , Compostos Orgânicos/química , Relação Quantitativa Estrutura-Atividade , Método de Monte Carlo
10.
Chemosphere ; 254: 126860, 2020 Sep.
Artigo em Inglês | MEDLINE | ID: mdl-32957280

RESUMO

Boric acid is one of the most mobile inorganic contaminant species in nature due to its pKa of 9.23. Co-precipitation of borate with hydroxyapatite (HAp: Ca5(PO4)3OH) facilitates the simultaneous removal of borate with co-existing oxoanions in natural waters. The cost of phosphate is an impediment to industrialize the co-precipitation of borate with HAp for treatment of geothermal waters. In the present work, an inexpensive industrial by-product of magnesium ammonium phosphate (MAP) derived from sewage sludge, was examined as a phosphate source. MAP includes 89% pure magnesium ammonium phosphate, resulting in better performance than the pure chemical form of NH4H2PO4, because Mg2+ and Al3+ (trace elements in MAP product) play roles in enhancing the removal rate of borate and lowering the equilibrium borate concentration. These ions have a good affinity with phosphate to nucleate crystal seeds independently of powdery Ca sources. To reduce the bulky volume of solid residues, hot isostatic pressing (HIP) was applied. There is structural water in HAp; therefore, the greatest volume reduction was achieved with 78.3 ± 2.0% (n = 3). Additionally, a synergic effect to suppress the released borate, greater than the sequential combination of calcination and cold isostatic pressing was accomplished in the toxicity contents leaching procedure (TCLP) test. This is not due to larger crystal sizes alone, but it is derived from boron stabilization in HAp at an atomic level by the synergic effect of heating and pressing simultaneously.


Assuntos
Boratos/isolamento & purificação , Precipitação Química , Durapatita/química , Estruvita/química , Boratos/química , Boro/química , Poluentes Ambientais/química , Poluentes Ambientais/isolamento & purificação , Fosfatos/química , Esgotos/química , Estruvita/economia
11.
FEMS Microbiol Lett ; 367(15)2020 08 01.
Artigo em Inglês | MEDLINE | ID: mdl-32756958

RESUMO

Microbial fuel cells (MFCs) offer a promising solution towards recovery and treatment of heavy metal pollutants. In this study, two-chambered MFCs were employed for recovery of chromium, copper and vanadium (Cr (VI), Cu (II) and V (V)). One g/L concentrations of K2Cr2O7, CuCl2 and NaVO3 served as catholytes, while a mixed culture was used as anolyte. Cr (VI), Cu (II) and V (V) were reduced biologically into less toxic forms of Cr (III), Cu and V (IV) respectively. Power density and cathodic efficiency were calculated for each of the catholytes. Cr (VI) gave the maximum power density and cathodic efficiency due to its high redox potential. Current produced depended on the concentration of the catholyte. Over a period of time, biological reduction of catholytes lead to decrease in the metal concentrations, which demonstrated the application of MFC technology towards heavy metal treatment and recovery in a reasonably cost-effective manner.


Assuntos
Fontes de Energia Bioelétrica , Cromo/isolamento & purificação , Cobre/isolamento & purificação , Vanádio/isolamento & purificação , Fontes de Energia Bioelétrica/economia , Fontes de Energia Bioelétrica/normas , Poluentes Ambientais/química , Microbiologia Industrial
12.
Chemosphere ; 259: 127495, 2020 Nov.
Artigo em Inglês | MEDLINE | ID: mdl-32623203

RESUMO

Pharmaceuticals have been categorized as emerging contaminants that may be hazardous to the environment. To assess their environmental risk, understanding their fate and behaviour is highly needed, particularly in soil where little is known. This study investigated sorption, degradation and mobility potential of ranitidine (RAN) from soil to groundwater in two soils with different physicochemical properties. Sorption resulted in data were found to fit well to isotherm models following the order: linear model > Freundlich > Langmuir with R2 of up to 0.98. RAN showed low sorption affinity to soils with maximum adsorption coefficient (Kd) of 21.47 L kg-1. Physicochemical properties for soil and RAN showed insignificant positive correlation to Kd values except the sand%, which showed significant negative correlation. Degradation of RAN was fitted to the first order exponential decay model with minimum DT50 (time for a 50% dissipation in RAN concentration) values of 31.6 d under non-sterile conditions. Prolonged DT50 of 62.4 d was obtained in soils from sterile treatments indicating the microbial activity role in dissipation of RAN process. To predict potential leaching of RAN in soil, this study experimentally obtained values of Kd, Koc and DT50 were implemented in mathematical screening models. Results showed different but moderate leaching potential of RAN in soils.


Assuntos
Poluentes Ambientais/química , Modelos Teóricos , Ranitidina/química , Adsorção , Água Subterrânea/química , Solo/química , Poluentes do Solo/análise , Poluentes do Solo/química
13.
Chemosphere ; 259: 127486, 2020 Nov.
Artigo em Inglês | MEDLINE | ID: mdl-32634724

RESUMO

Titanate nanomaterials have been outstanding in the removal of emerging contaminants by the photocatalysis process. These photocatalysts, when modified through techniques such as doping with metals, they have advantages over TiO2, especially in the region of visible light. In this work, the photocatalytic performance of four recent reported catalysts, pristine titanate nanowires, cobalt-doped titanate nanowires, iron-doped titanate nanowires and ruthenium-doped titanate nanowires, for the removal of the antidepressant trazodone under visible light radiation was compared. The iron-doped titanate nanowires presented the best catalytic activity by the catalyst surface area. Additionally, thirteen transformation products (TPs) were identified by high-resolution mass spectrometry and, to the best of our knowledge, nine of them have never been described in the literature. It was shown that for each catalyst different TPs were formed with distinct time profiles. Finally, toxicity assessment by computational methods showed that TPs were not readily biodegradable and they presented toxicity to aquatic organisms with mutagenic potential. These findings reinforce the importance of taking into consideration the TPs formed during the removal of pollutants since many of them may be toxic and can be produced during photocatalysis.


Assuntos
Poluentes Ambientais/química , Recuperação e Remediação Ambiental/métodos , Nanofios/química , Fotólise , Titânio/química , Trazodona/química , Antidepressivos de Segunda Geração/química , Antidepressivos de Segunda Geração/efeitos da radiação , Biotransformação , Poluentes Ambientais/toxicidade , Recuperação e Remediação Ambiental/normas , Cinética , Luz , Metais Pesados/química , Mutagênicos/toxicidade , Fotólise/efeitos dos fármacos , Fotólise/efeitos da radiação , Trazodona/efeitos da radiação
14.
Food Chem Toxicol ; 143: 111458, 2020 Sep.
Artigo em Inglês | MEDLINE | ID: mdl-32579997

RESUMO

Toxicity risk assessment of chemical mixture possesses huge challenges due to limited evidence on toxicity of compounds, the infinite number of chemical combinations makes the problem even more difficult. Normally, prediction of joint mixture toxicity depends on toxicological data of constituent compounds, although lack of information on dose-response of chemical mixture raises serious concerns on human health. Component-based approaches mainly use dose-addition or response-addition method to assess mixture toxicity risk exposure. Several models based on theoretical concepts of concentration/dose addition and independent/response action were also developed but these models do not address chemical interactions in mixture, and were mostly used to assess ecological risk exposure with limited or no information on human health risk assessment. This paper reviews available models to predict joint toxicity of chemical mixtures, and most applicable one to address human health risk exposure was identified. United States Environmental Protection Agency (US EPA) weight-of-evidence hazard index (HI) based approach seems to be most appropriate to predict joint toxicity of chemical mixtures, and applicability of model is explained using emerging contaminants as an example. The review also identified challenges in implementing the interaction-based EPA approach and highlighted the need for necessary future research actions.


Assuntos
Misturas Complexas/química , Misturas Complexas/toxicidade , Poluentes Ambientais/química , Poluentes Ambientais/toxicidade , United States Environmental Protection Agency/normas , Humanos , Modelos Biológicos , Medição de Risco , Estados Unidos
15.
Chemosphere ; 258: 127242, 2020 Nov.
Artigo em Inglês | MEDLINE | ID: mdl-32535441

RESUMO

Polycarboxylate polymers have been common components of consumer and institutional cleaning products for decades. With interest heightened in the potential environmental impact of polymers, the American Cleaning Institute, the industry trade association of the cleaning products industry in the United States, is reassessing the state of the science regarding the environmental safety of polymers in cleaning products. In this case study, acrylic acid homopolymers and acrylic acid-maleic acid copolymers are evaluated using historical ecotoxicity data that have been reported over the past three decades. The evaluation includes an environmental exposure assessment that is based on recent information regarding the occurrence of those ingredients in cleaning products and market sales data for cleaning products sold in the United States. The ecotoxicity of polycarboxylate polymers is generally low. Consequently, the potential environmental risks associated with their use in cleaning products in the United States are low even when applying very conservative assumptions to the environmental exposure assessment. In addition, there are recent supporting conclusions from assessments by the governments of Australia and Canada that polycarboxylate polymers are polymers of low concern, and the U.S. Environmental Protection Agency has included a number of polycarboxylate polymers among the ingredients on its Safer Chemical Ingredients List based on their low hazard profile.


Assuntos
Acrilatos/análise , Exposição Ambiental/análise , Monitoramento Ambiental/métodos , Poluentes Ambientais/análise , Produtos Domésticos/análise , Polímeros/análise , Acrilatos/química , Poluentes Ambientais/química , Humanos , Estrutura Molecular , Polímeros/química , Medição de Risco , Estados Unidos , United States Environmental Protection Agency
16.
Ecotoxicol Environ Saf ; 194: 110384, 2020 May.
Artigo em Inglês | MEDLINE | ID: mdl-32126412

RESUMO

Electrolytic manganese residue (EMR) contains a large amount of NH4+-N and Mn2+ and can negatively impact the environment. A stabilization treatment of soluble contaminants in the EMR is necessary for its reuse and safe stacking. This study presents experimental results for the stabilization of NH4+-N and Mn2+ in the EMR using phosphogypsum leachate as a low-cost phosphate source and MgO/CaO (PLMC) process. The results demonstrated that the stabilization efficiency of NH4+-N and Mn2+ was 93.65% and 99.99%, respectively, under the following conditions: a phosphogypsum leachate dose of 1.5 mL g-1, an added MgO dose of 0.036 g g-1, an added CaO dose of 0.1 g g-1 and a reaction time of 2 h. The stabilization effect of the PLMC process was higher and more cost effective than that of using Na3PO4·12H2O and MgO/CaO. The concentration of NH4+-N and Mn2+ in the leaching liquor decreased to 80 mg L-1 and 0.5 mg L-1, respectively, after the stabilization under the optimum conditions. The stabilization characteristics indicated that NH4+-N was stabilized to form NH4MgPO4·6H2O (struvite) and that Mn2+ was stabilized to form Mn5(PO4)2(OH)4, Mn3(PO4)2·3H2O and Mn(OH)2. PO43--P, F-, and heavy metal ions of the phosphogypsum leachate were removed from the leaching liquor and stabilized in the treated EMR.


Assuntos
Compostos de Cálcio/química , Sulfato de Cálcio/química , Óxido de Magnésio/química , Manganês/análise , Óxidos/química , Fósforo/química , Amônia/análise , Amônia/química , Eletrólise , Eletrólitos , Poluentes Ambientais/análise , Poluentes Ambientais/química , Resíduos Industriais/análise , Manganês/química , Solubilidade , Estruvita/análise , Estruvita/química
17.
Curr Top Med Chem ; 20(9): 720-730, 2020.
Artigo em Inglês | MEDLINE | ID: mdl-32066360

RESUMO

AIMS: Computational modelling may help us to detect the more important factors governing this process in order to optimize it. BACKGROUND: The generation of hazardous organic waste in teaching and research laboratories poses a big problem that universities have to manage. METHODS: In this work, we report on the experimental measurement of waste generation on the chemical education laboratories within our department. We measured the waste generated in the teaching laboratories of the Organic Chemistry Department II (UPV/EHU), in the second semester of the 2017/2018 academic year. Likewise, to know the anthropogenic and social factors related to the generation of waste, a questionnaire has been utilized. We focused on all students of Experimentation in Organic Chemistry (EOC) and Organic Chemistry II (OC2) subjects. It helped us to know their prior knowledge about waste, awareness of the problem of separate organic waste and the correct use of the containers. These results, together with the volumetric data, have been analyzed with statistical analysis software. We obtained two Perturbation-Theory Machine Learning (PTML) models including chemical, operational, and academic factors. The dataset analyzed included 6050 cases of laboratory practices vs. practices of reference. RESULTS: These models predict the values of acetone waste with R2 = 0.88 and non-halogenated waste with R2 = 0.91. CONCLUSION: This work opens a new gate to the implementation of more sustainable techniques and a circular economy with the aim of improving the quality of university education processes.


Assuntos
Química Orgânica , Química Farmacêutica , Poluentes Ambientais/química , Laboratórios , Acetanilidas/síntese química , Butanos/síntese química , Simulação por Computador , Humanos , Aprendizagem , Aprendizado de Máquina , Modelos Estatísticos , Pentanóis/síntese química , Software , Estudantes , Ensino , Universidades
18.
Environ Toxicol Chem ; 39(4): 775-786, 2020 04.
Artigo em Inglês | MEDLINE | ID: mdl-32022323

RESUMO

To accurately predict the environmental fate of per- and polyfluoroalkyl substances (PFAS), high-quality physicochemical property data are required. Because such data are often not available from experiments, assessment of the accuracy of existing property estimation models is essential. The quality of predicted physicochemical property data for a set of 25 PFAS was examined using COSMOtherm, EPI Suite, the estimation models accessible through the US Environmental Protection Agency's CompTox Chemicals Dashboard, and Linear Solvation Energy Relationships (LSERs) available through the UFZ-LSER Database. The results showed that COSMOtherm made the most accurate acid dissociation constant and air-water partition ratio estimates compared with literature data. The OPEn structure-activity/property Relationship App (OPERA; developed through the CompTox Chemicals Dashboard) estimates of vapor pressure and dry octanol-air partition ratios were the most accurate compared with other models of interest. Wet octanol-water partition ratios were comparably predicted by OPERA and EPI Suite, and the organic carbon soil coefficient and solubility were well predicted by OPERA and COSMOtherm. Acid dissociation of the perfluoroalkyl acids has a significant impact on their physicochemical properties, and corrections for ionization were included where applicable. Environ Toxicol Chem 2020;39:775-786. © 2020 SETAC.


Assuntos
Alcanos/química , Monitoramento Ambiental/métodos , Poluentes Ambientais/química , Hidrocarbonetos Fluorados/química , Modelos Químicos , Alcanos/análise , Alcanos/toxicidade , Poluentes Ambientais/análise , Poluentes Ambientais/toxicidade , Hidrocarbonetos Fluorados/análise , Hidrocarbonetos Fluorados/toxicidade , Estrutura Molecular , Relação Quantitativa Estrutura-Atividade , Solubilidade , Termodinâmica , Estados Unidos , United States Environmental Protection Agency
19.
J Hazard Mater ; 382: 120982, 2020 01 15.
Artigo em Inglês | MEDLINE | ID: mdl-31450209

RESUMO

Iron ligands as 1,2-dihydroxybenzenes (1,2-DHBs) have been used to increase the oxidizing ability of Fenton systems. However, these kinds of ligands become toxic quinones in the process creating an environmental problem since these compounds cannot be easily separated from a solution. To avoid this problem, in the present work, water-insoluble tannins, obtained from Pinus radiata bark, were used as a source of 1,2-DHBs to promote the oxidizing ability of the Fenton process. The developed system was tested using atrazine, as a substrate, which is a toxic and recalcitrant compound, present in different sources of water. The best reaction conditions established by the experimental design were as follows: pH of 3.6; 2.4 mmol L-1 of H2O2; 150 µmol L-1 of Fe(III); and 800 mg L-1 of tannins. A significant increase in the efficiency of the degradation of atrazine by the heterogeneous Fenton process was observed under these conditions. The repetitive use of the insoluble tannins for Fenton-like processes showed a similar oxidizing ability and did not produce the lixiviation of phenols or other aromatic compounds. Together, the results showed that insoluble tannins could be used safely at least five times to promote the reactivity of Fenton systems.


Assuntos
Atrazina/química , Catecóis/química , Poluentes Ambientais/química , Herbicidas/química , Peróxido de Hidrogênio/química , Ferro/química , Taninos/química , Pinus , Casca de Planta
20.
Environ Geochem Health ; 42(6): 1569-1578, 2020 Jun.
Artigo em Inglês | MEDLINE | ID: mdl-31701392

RESUMO

Biochar has been intensively investigated for carbon sequestration, soil fertility enhancement, and immobilization of heavy metals and organic pollutants. Large-scale use of biochar in agricultural production and environmental remediation, however, has been constrained by its high cost. Here, we demonstrated the production of low-cost biochar ($20/ton) in the field from Robinia pseudoacacia biowaste via a combined aerobic and oxygen-limited carbonization process and a fire-water-coupled method. It involved aerobic combustion at the outer side of biomass, oxygen-limited pyrolysis in the inner core of biomass, and the termination of the carbonization by water spray. The properties of biochar thus produced were greatly affected by exposure time (the gap between a burning char fell to the ground and being extinguished by water spray). Biochar formed by zero exposure time showed a larger specific surface area (155.77 m2/g), a higher carbon content (67.45%), a lower ash content (15.38%), and a higher content of carboxyl and phenolic-hydroxyl groups (1.74 and 0.86 mol/kg, respectively) than biochars formed with longer exposure times (5-30 min). Fourier-transform infrared spectroscopic (FTIR) spectra indicated that oxygen-containing functional groups of biochar played a role in Cd and oxytetracycline sorption though a quantitative relationship could not be established as the relative contribution of carbon and ash moieties of biochar to the sorption was unknown. Outcomes from this research provide an option for inexpensive production of biochar to support its use as a soil amendment in developing countries.


Assuntos
Cádmio/química , Carvão Vegetal/química , Poluentes Ambientais/química , Oxitetraciclina/química , Adsorção , Biomassa , Cádmio/isolamento & purificação , Poluentes Ambientais/isolamento & purificação , Oxigênio/química , Oxitetraciclina/isolamento & purificação , Robinia/química , Espectroscopia de Infravermelho com Transformada de Fourier , Fatores de Tempo
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