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1.
Chem Rev ; 121(21): 13132-13173, 2021 11 10.
Artículo en Inglés | MEDLINE | ID: mdl-34523909

RESUMEN

The tailorable and often unique properties of ionic liquids (ILs) drive their implementation into a broad variety of seminal technologies. The modular design of ILs allows in this context a proactive selection of structures that favor environmental sustainability─ideally without compromising their technological performance. To achieve this objective, the whole life cycle must be taken into account and various aspects considered simultaneously. In this review, we discuss how the structural design of ILs affects their environmental impacts throughout all stages of their life cycles and scrutinize the available data in order to point out knowledge gaps that need further research activities. The design of more sustainable ILs starts with the selection of the most beneficial precursors and synthesis routes, takes their technical properties and application specific performance into due account, and considers its environmental fate particularly in terms of their (eco)toxicity, biotic and abiotic degradability, mobility, and bioaccumulation potential. Special emphasis is placed on reported structure-activity relationships and suggested mechanisms on a molecular level that might rationalize the empirically found design criteria.


Asunto(s)
Líquidos Iónicos , Líquidos Iónicos/química , Relación Estructura-Actividad
2.
Environ Sci Technol ; 57(1): 570-581, 2023 01 10.
Artículo en Inglés | MEDLINE | ID: mdl-36542499

RESUMEN

Heterocyclic polyaromatic hydrocarbons (heterocyclic PAHs) are frequently found in the environment yet, compared to homocyclic PAHs, little attention has been paid to their environmental behavior and a comprehensive hazard assessment has not been undertaken. Surprisingly, the physicochemical data necessary to perform at least a screening-level assessment are also limited. To address this, we began by experimentally determining the physicochemical properties of heterocyclic PAHs, namely, water solubility (Sw), n-octanol-water partition coefficients (Kow), and organic carbon-water partition coefficients (Koc). The physicochemical data obtained in this study allowed for the development of clear structure-property relationships and evaluation of the predictive power of in silico models including conductor-like screening model for realistic solvation, the poly-parameter linear solvation energy relationship, and the quantitative structure-property relationship. Finally, heterocyclic and homocyclic PAHs were evaluated in terms of persistence, bioaccumulation, mobility, and toxicity to perform a screening-level comparative hazard assessment by integrating the data and evidence from multiple sources.


Asunto(s)
Hidrocarburos Policíclicos Aromáticos , Contaminantes Químicos del Agua , Agua/química , Hidrocarburos Policíclicos Aromáticos/toxicidad , Relación Estructura-Actividad Cuantitativa , Contaminantes Químicos del Agua/toxicidad , Simulación por Computador
3.
Molecules ; 28(4)2023 Feb 07.
Artículo en Inglés | MEDLINE | ID: mdl-36838602

RESUMEN

The excessive use of ammonium fertilizer and its associated leakage threatens aquatic environments around the world. With a focus on the treatment of drinking water, the scope of this study was to evaluate and model the breakthrough curves for NH4+ in zeolite-filled, fixed-bed columns. Breakthrough experiments were performed in single- and multi-sorbate systems with the initial K+ and NH4+ concentrations set to 0.7 mmol/L. Breakthrough curves were successfully modeled by applying the linear driving force (LDF) and Thomas models. Batch experiments revealed that a good description of NH4+ sorption was provided by the Freundlich sorption model (R2 = 0.99), while unfavorable sorption was determined for K+ (nF = 2.19). Intraparticle diffusion was identified as the rate limiting step for NH4+ and K+ during breakthrough. Compared to ultrapure water, the use of tap, river, and groundwater matrices decreased the treated bed volumes by between 25% and 69%-as measured at a NH4+ breakthrough level of 50%. The concentrations of K+ and of dissolved organic carbon (DOC) were identified as the main parameters that determine NH4+ sorption in zeolite-filled, fixed-bed columns. Based on our results, the LDF and Thomas models are promising tools to predict the breakthrough curves of NH4+ in zeolite-filled, fixed-bed columns.


Asunto(s)
Compuestos de Amonio , Contaminantes Químicos del Agua , Purificación del Agua , Zeolitas , Adsorción , Agua , Contaminantes Químicos del Agua/análisis , Purificación del Agua/métodos
4.
Environ Res ; 212(Pt C): 113438, 2022 09.
Artículo en Inglés | MEDLINE | ID: mdl-35569535

RESUMEN

The amount of industrial pollution entering the environment and its impact on living organisms is an ongoing concern. At the same time, due to an increasing awareness, new methods of wastewater treatment are being explored that are not only effective but also environmentally acceptable. Meeting environmental standards for permitted concentrations is a necessity, but investigating the effects of wastewater on living organisms is also an important issue. In this paper, the influence of metal ions (Fe(III), Cr(III), Ni(II), Cu(II)) in industrial wastewater from electropolishing of stainless steel on Daphnia magna has been investigated. Daphnids have been exposed to wastewater both before and after treatment (Ca(OH)2 precipitation, sorption with peat). Immobilisation in a 48-h acute toxicity test and EC50 has been determined. In the case of studied industrial wastewater, the organic content (expressed as total organic carbon) of the effluent has a positive impact in terms of the survival of D. magna and increases the range of heavy metal concentrations tolerated by them. The application of a two-stage process with Ca(OH)2 neutralisation followed by sorption with peat allows for the removal of almost 100% of metal ions from the wastewater. The reduction obtained ensured a limited impact on D. magna and a decrease in immobilisation to less than 10%. Proper execution of the wastewater treatment process ensures a reduction of its negative impact on living organisms.


Asunto(s)
Metales Pesados , Contaminantes Químicos del Agua , Animales , Daphnia , Compuestos Férricos , Metales Pesados/toxicidad , Suelo , Aguas Residuales/toxicidad , Contaminantes Químicos del Agua/toxicidad
5.
Molecules ; 25(12)2020 Jun 20.
Artículo en Inglés | MEDLINE | ID: mdl-32575673

RESUMEN

Antibiotic resistance is a growing problem worldwide. The emergence and rapid spread of antibiotic resistance determinants have led to an increasing concern about the potential environmental and public health endangering. Wastewater treatment plants (WWTPs) play an important role in this phenomenon since antibacterial drugs introduced into wastewater can exert a selection pressure on antibiotic-resistant bacteria (ARB) and antibiotic resistance genes (ARGs). Therefore, WWTPs are perceived as the main sources of antibiotics, ARB and ARG spread in various environmental components. Furthermore, technological processes used in WWTPs and its exploitation conditions may influence the effectiveness of antibiotic resistance determinants' elimination. The main aim of the present study was to compare the occurrence of selected tetracycline and sulfonamide resistance genes in raw influent and final effluent samples from two WWTPs different in terms of size and applied biological wastewater treatment processes (conventional activated sludge (AS)-based and combining a conventional AS-based method with constructed wetlands (CWs)). All 13 selected ARGs were detected in raw influent and final effluent samples from both WWTPs. Significant ARG enrichment, especially for tet(B, K, L, O) and sulIII genes, was observed in conventional WWTP. The obtained data did not show a clear trend in seasonal fluctuations in the abundance of selected resistance genes in wastewaters.


Asunto(s)
Antibacterianos/farmacología , Bacterias/genética , Farmacorresistencia Microbiana/genética , Genes Bacterianos/genética , Plantas/genética , Eliminación de Residuos Líquidos/métodos , Aguas Residuales/análisis , Purificación del Agua/métodos , Bacterias/efectos de los fármacos , Genes Bacterianos/efectos de los fármacos , Plantas/efectos de los fármacos , Polonia , Aguas del Alcantarillado/análisis , Sulfonamidas/farmacología , Tetraciclina/farmacología , Humedales
6.
Environ Sci Technol ; 52(1): 258-265, 2018 01 02.
Artículo en Inglés | MEDLINE | ID: mdl-29206024

RESUMEN

The study aims to establish a preliminary environmental assessment of a quinaldine-based LOHC system composed of hydrogen-lean, partially hydrogenated, and fully hydrogenated forms. We examined their toxicity toward the soil bacteria Arthrobacter globiformis and the Collembola Folsomia candida in two exposure scenarios, with and without soil, to address differences in the bioavailability of the compounds. In both scenarios, no or only slight toxicity toward soil bacteria was observed at the highest test concentration (EC50 > 3397 µmol L-1 and >4892 µmol kg-1 dry weight soil). The effects of the three quinaldines on F. candida in soil were similar, with EC50 values ranging from 2119 to 2559 µmol kg-1 dry weight soil based on nominal concentrations. Additionally, corrected pore-water-concentration-based EC50 values were calculated by equilibrium partitioning using soil/pore-water distribution coefficients. The tests without soil (simulating pore-water exposure) revealed higher toxicity, with LC50 values between 78.3 and 161.6 µmol L-1 and deformation of the protective cuticle. These results assign the compounds to the category "harmful to soil organisms". Potential risks toward the soil environment of the test compounds are discussed on the basis of predicted no-effect concentrations.


Asunto(s)
Arthrobacter , Artrópodos , Quinaldinas , Contaminantes del Suelo , Animales , Hidrógeno , Reproducción , Suelo
7.
Neurochem Res ; 41(12): 3278-3288, 2016 Dec.
Artículo en Inglés | MEDLINE | ID: mdl-27655255

RESUMEN

Efavirenz is a widely prescribed non-nucleoside reverse transcriptase inhibitor for the treatment of HIV infections. To test for potential long-term consequences of efavirenz on brain cells, cultured primary astrocytes were incubated with this substance or with its primary metabolite 8-hydroxy efavirenz for up to 7 days. Both, efavirenz and 8-hydroxy efavirenz caused time- and concentration-dependent cell toxicity and stimulated in subtoxic concentrations the glycolytic flux (glucose consumption and lactate release) in astrocytes. As 8-hydroxy efavirenz was less toxic than efavirenz and stimulated glycolysis in lower concentrations we tested for a potential hydroxylation of efavirenz to 8-hydroxy efavirenz in astrocytes. Analysis of media and cell lysates by HPLC-UV and mass spectrometry revealed that after 3 days of incubation viable astrocytes had accumulated about 17 and 7 % of the applied efavirenz and 8-hydroxy efavirenz, respectively. However, in cultures treated with efavirenz neither 8-hydroxy efavirenz nor any other known metabolite of efavirenz was detectable. These data demonstrate that cultured rat astrocytes efficiently accumulate, but not metabolize, efavirenz and 8-hydroxy efavirenz and that the observed chronic stimulation of glycolysis is mediated by both efavirenz and 8-hydroxy efavirenz.


Asunto(s)
Fármacos Anti-VIH/toxicidad , Astrocitos/efectos de los fármacos , Benzoxazinas/toxicidad , Encéfalo/citología , Inhibidores de la Transcriptasa Inversa/toxicidad , Alquinos , Animales , Animales Recién Nacidos , Fármacos Anti-VIH/química , Fármacos Anti-VIH/metabolismo , Astrocitos/citología , Astrocitos/metabolismo , Benzoxazinas/química , Benzoxazinas/metabolismo , Supervivencia Celular/efectos de los fármacos , Células Cultivadas , Ciclopropanos , Glucosa/metabolismo , Ácido Láctico/metabolismo , Ratas Wistar , Inhibidores de la Transcriptasa Inversa/química , Inhibidores de la Transcriptasa Inversa/metabolismo , Estereoisomerismo
8.
Anal Bioanal Chem ; 407(12): 3531-6, 2015 May.
Artículo en Inglés | MEDLINE | ID: mdl-25716467

RESUMEN

Recently, ionic liquids (ILs) have been regarded as an attractive water-immiscible phase in liquid-liquid extraction. Because ILs have a wide range of polarity irrespective of their miscibility with water, the possibility of using them as an effective extraction phase for a broad range of contaminants means they are starting to be of particular interest. In this study we investigated a wide variety of ionic liquids, which are known to be hydrolytically stable and of a hydrophobic character, for their potential suitability as passive-sampling media for monitoring selected polyaromatic hydrocarbons. Preliminary research in this field has indicated very promising results using these novel extraction media. Because there is an enormous number of possible cation-anion combinations offering tuneable properties of ionic liquids with the potential for effective passive extraction, we hope this paper will encourage the scientific community to undertake further studies verifying the undoubted usefulness of these alternative solvents as passive samplers for many other groups of analytes. Additionally, because of the unusual solubility properties that have already been proved for ILs, it is very probable that it would soon be possible to deliver a very effective system able to extract analytes differing widely in polarity.


Asunto(s)
Líquidos Iónicos/química , Hidrocarburos Policíclicos Aromáticos/análisis , Agua/análisis , Fraccionamiento Químico/métodos , Solubilidad , Agua/química
9.
Chemphyschem ; 15(11): 2351-8, 2014 Aug 04.
Artículo en Inglés | MEDLINE | ID: mdl-24850224

RESUMEN

The molecular interaction potentials, including S (dipolarity/polarizability), A (hydrogen bonding acidity), and B (hydrogen bonding basicity), of anions are experimentally determined using multi-functionalized stationary phases in high-performance liquid chromatography (HPLC) systems. We employ three different multi-functionalized stationary phase columns (Obelisc R, Obelisc N, and Acclaim Trinity-P1) combined with two ingredients, namely, acetonitrile (ACN) and methanol (MeOH). These conditions can cause neutral, cationic, and anionic compounds to be retained. By using the retention characteristics of calibration compounds, including cations, anions, and neutral compounds, system parameters including the ionic interaction terms (zc Zc , za Za ) are evaluated using multiple linear regression, resulting in a standard deviation (SD) of 0.090-0.158 log units. Based on the system parameters and retention characteristics of the anions of interest, their molecular interaction potentials are characterized on the same scale for neutral and cationic molecules. Furthermore, to verify the determined molecular interaction potentials, we predict anion hydrophobicity. The results show that the determined S, A, and B, together with the computable descriptors E (excess molar refraction) and V (McGowan volume), can predict anion hydrophobicity with R(2) =0.982 and SD=0.167 (dimensionless).

10.
Microbiol Spectr ; 12(3): e0291823, 2024 Mar 05.
Artículo en Inglés | MEDLINE | ID: mdl-38289113

RESUMEN

Wastewater is considered a reservoir of antimicrobial resistance genes (ARGs), where the abundant antimicrobial-resistant bacteria and mobile genetic elements facilitate horizontal gene transfer. However, the prevalence and extent of these phenomena in different taxonomic groups that inhabit wastewater are still not fully understood. Here, we determined the presence of ARGs in metagenome-assembled genomes (MAGs) and evaluated the risks of MAG-carrying ARGs in potential human pathogens. The potential of these ARGs to be transmitted horizontally or vertically was also determined. A total of 5,916 MAGs (completeness >50%, contamination <10%) were recovered, covering 68 phyla and 279 genera. MAGs were dereplicated into 1,204 genome operational taxonomic units (gOTUs) as a proxy for species ( average nucleotide identity >0.95). The dominant ARG classes detected were bacitracin, multi-drug, macrolide-lincosamide-streptogramin (MLS), glycopeptide, and aminoglycoside, and 10.26% of them were located on plasmids. The main hosts of ARGs belonged to Escherichia, Klebsiella, Acinetobacter, Gresbergeria, Mycobacterium, and Thauera. Our data showed that 253 MAGs carried virulence factor genes (VFGs) divided into 44 gOTUs, of which 45 MAGs were carriers of ARGs, indicating that potential human pathogens carried ARGs. Alarmingly, the MAG assigned as Escherichia coli contained 159 VFGs, of which 95 were located on chromosomes and 10 on plasmids. In addition to shedding light on the prevalence of ARGs in individual genomes recovered from activated sludge and wastewater, our study demonstrates a workflow that can identify antimicrobial-resistant pathogens in complex microbial communities. IMPORTANCE: Antimicrobial resistance (AMR) threatens the health of humans, animals, and natural ecosystems. In our study, an analysis of 165 metagenomes from wastewater revealed antibiotic-targeted alteration, efflux, and inactivation as the most prevalent AMR mechanisms. We identified several genera correlated with multiple ARGs, including Klebsiella, Escherichia, Acinetobacter, Nitrospira, Ottowia, Pseudomonas, and Thauera, which could have significant implications for AMR transmission. The abundance of bacA, mexL, and aph(3")-I in the genomes calls for their urgent management in wastewater. Our approach could be applied to different ecosystems to assess the risk of potential pathogens containing ARGs. Our findings highlight the importance of managing AMR in wastewater and can help design measures to reduce the transmission and evolution of AMR in these systems.


Asunto(s)
Microbiota , Aguas Residuales , Animales , Humanos , Aguas del Alcantarillado/microbiología , Antibacterianos/farmacología , Metagenoma , Genes Bacterianos/genética , Farmacorresistencia Bacteriana/genética , Bacterias , Secuencias Repetitivas Esparcidas
11.
Biochim Biophys Acta Biomembr ; 1866(5): 184320, 2024 Jun.
Artículo en Inglés | MEDLINE | ID: mdl-38583701

RESUMEN

Ionic liquids (ILs) have recently gained significant attention in both the scientific community and industry, but there is a limited understanding of the potential risks they might pose to the environment and human health, including their potential to accumulate in organisms. While membrane and storage lipids have been considered as primary sorption phases driving bioaccumulation, in this study we used an in vitro tool known as solid-supported lipid membranes (SSLMs) to investigate the affinity of ILs to membrane lipid - phosphatidylcholine and compare the results with an existing in silico model. Our findings indicate that ILs may have a strong affinity for the lipids that form cell membranes, with the key factor being the length of the cation's side chain. For quaternary ammonium cations, increase in membrane affinity (logMA) was observed from 3.45 ± 0.06 at 10 carbon atoms in chain to 4.79 ± 0.06 at 14 carbon atoms. We also found that the anion can significantly affect the membrane partitioning of the cation, even though the anions themselves tend to have weaker interactions with phospholipids than the cations of ILs. For 1-methyl-3-octylimidazolium cation the presence of tricyanomethanide anion caused increase in logMA to 4.23 ± 0.06. Although some of our data proved to be consistent with predictions made by the COSMOmic model, there are also significant discrepancies. These results suggest that further research is needed to improve our understanding of the mechanisms and structure-activity relationships involved in ILs bioconcentration and to develop more accurate predictive models.


Asunto(s)
Líquidos Iónicos , Líquidos Iónicos/química , Fosfatidilcolinas/química , Fosfatidilcolinas/metabolismo , Membrana Celular/metabolismo , Membrana Celular/química , Membrana Celular/efectos de los fármacos , Lípidos de la Membrana/química , Lípidos de la Membrana/metabolismo , Compuestos de Amonio Cuaternario/química , Compuestos de Amonio Cuaternario/metabolismo , Membrana Dobles de Lípidos/química , Membrana Dobles de Lípidos/metabolismo , Humanos
12.
J Hazard Mater ; 460: 132428, 2023 10 15.
Artículo en Inglés | MEDLINE | ID: mdl-37690200

RESUMEN

Environmental occurrence and hazardous nature of heterocyclic polyaromatic hydrocarbons (heterocyclic PAHs) has the potential to threaten the health of aquatic ecosystems. Here, we investigate the acute toxicity of heterocyclic PAHs (log KOW 3.7-6.9) to aquatic organisms: marine bacteria (Aliivibrio fischeri), freshwater green algae (Raphidocelis subcapitata), and water fleas (Daphnia magna) using passive dosing to maintain stable exposure. The membrane-water partition coefficient (KMW) of the heterocycles was measured to elucidate its relationship with toxicity. Our findings show that the tested heterocycles had little inhibitory effect on A. fischeri, while most compounds were highly toxic to R. subcapitata and D. magna. Toxicity generally increased with increasing KMW values, and nonpolar narcosis was identified as the most likely mode of toxic action of the heterocycles. Comparison of standard protocols with passive dosing emphasizes the importance of maintaining a constant concentration during toxicity testing, as very high losses occurred in standard tests and passive dosing experiments revealed higher toxicities. These results indicate a potentially high risk to aquatic life and call for more in-depth investigation of the (eco)toxic effects of NSO-PAHs.


Asunto(s)
Chlorophyceae , Cladóceros , Hidrocarburos Policíclicos Aromáticos , Animales , Ecosistema , Hidrocarburos Policíclicos Aromáticos/toxicidad , Aliivibrio fischeri
13.
J Hazard Mater ; 460: 132370, 2023 10 15.
Artículo en Inglés | MEDLINE | ID: mdl-37666173

RESUMEN

Heterocyclic polyaromatic hydrocarbons (heterocyclic PAHs) are of increasing concern and their environmental and human health impacts should be assessed due to their widespread presence and potential persistence in the environment. This study investigated the ultimate and primary biodegradability of ten heterocyclic PAHs, nine of which were found to be non-readily biodegradable. To generate a microbial community capable of degrading such compounds, a bacterial inoculum isolated from the effluent of a wastewater treatment plant (WWTP) was adapted to a mixture of heterocyclic PAHs for one year. Throughout the adaptation process, bacterial samples were collected at different stages to conduct primary biodegradation, ultimate biodegradation, and inoculum toxicity tests. Interestingly, after one year of adaptation, the community developed the ability to mineralize carbazole, but in the same time showed an increasing sensitivity to the toxic effects of benzo[c]carbazole. In two consecutive primary biodegradation experiments, degradation of four heterocycles was observed, while no biodegradation was detected for five compounds in any of the tests. Furthermore, the findings of this work were compared with predictions from in silico models regarding biodegradation timeframe and sorption, and it was found that the models were partially successful in describing these processes. The results of study provide valuable insights into the persistence of a representative group of heterocyclic PAHs in aquatic environments, which contributes to the hazard assessment of this particular class of substances.


Asunto(s)
Hidrocarburos Aromáticos , Microbiota , Hidrocarburos Policíclicos Aromáticos , Humanos , Hidrocarburos Policíclicos Aromáticos/toxicidad , Biodegradación Ambiental , Carbazoles
14.
J Hazard Mater ; 446: 130634, 2023 03 15.
Artículo en Inglés | MEDLINE | ID: mdl-36599278

RESUMEN

Ten common benzophenone-based UV filters (BPs), sharing the same basic structure and differing only in their substituents, were investigated with respect to their primary and ultimate biodegradability. This study was carried out in order to gain deeper insights into the relationship between structure and biodegradability. The primary biodegradation of the selected BPs was studied in river water at environmentally relevant concentrations (1 µg/L) while varying specific, crucial environmental conditions (aerobic, suboxic, supplementation of nutrients). For this purpose, both batch and column degradation tests were performed, which allowed a systematic study of the effects. Subsequently, the ultimate biodegradation, i.e. the potential to achieve full mineralization of BPs, was examined according to OECD guideline 301 F. The results indicate that mineralization is limited to derivatives in which both aromatic rings contain substituents. This hypothesis was supported by docking simulations showing systematic differences in the orientation of BPs within the active site of the cytochrome P450 enzyme. These differences in orientation correspond to the substitution pattern of the BPs. This study provides valuable insights for assessing the environmental hazards of this class of trace organic compounds.


Asunto(s)
Benzofenonas , Contaminantes Químicos del Agua , Benzofenonas/química , Biodegradación Ambiental , Agua Dulce , Contaminantes Químicos del Agua/análisis
15.
J Hazard Mater ; 456: 131617, 2023 08 15.
Artículo en Inglés | MEDLINE | ID: mdl-37224711

RESUMEN

To carry out risk assessments of benzophenone-type UV filters (BPs), fast and accurate analytical methods are crucial to determine and monitor levels in the environment. This study presents an LC-MS/MS method that requires minimal sample preparation and yet can identify 10 different BPs in environmental samples such as surface or wastewater resulting in a LOQ range from 2 to 1060 ng/L. The method suitability was tested through environmental monitoring, which showed that, BP-4 is the most abundant derivative found in the surface waters of Germany, India, South Africa and Vietnam. BP-4 levels correlate with the WWTP effluent fraction of the respective river for selected samples in Germany. Peak values of 171 ng/L for 4-hydroxybenzophenone (4-OH-BP), as measured in Vietnamese surface water, already exceed the PNEC value of 80 ng/L, elevating 4-OH-BP to the status of a new pollutant that needs more frequent monitoring. Moreover, this study reveals that during biodegradation of benzophenone in river water, the transformation product 4-OH-BP is formed which contain structural alerts for estrogenic activity. By using yeast-based reporter gene assays, this study provides bio-equivalents of 9 BPs, 4-OH-BP, 2,3,4-tri-OH-BP, 4-cresol and benzoate and complements the existing structure-activities relationships of BPs and their degradation products.


Asunto(s)
Receptores Androgénicos , Contaminantes Químicos del Agua , Humanos , Cromatografía Liquida/métodos , Agua , Espectrometría de Masas en Tándem/métodos , Estrógenos/análisis , Saccharomyces cerevisiae , Benzofenonas/química , Protectores Solares/química , Contaminantes Químicos del Agua/química
16.
Chemphyschem ; 13(3): 780-7, 2012 Feb.
Artículo en Inglés | MEDLINE | ID: mdl-22287314

RESUMEN

In order to understand molecular interaction potentials of 30 cations of ionic liquids (ILs), the well-known linear free energy relationship concept (LFER) was applied. The LFER descriptors for the excess molar refractivity and the molar volume were calculated in silico and for hydrogen-bonding acidity and basicity, and the polarizability/dipolarity of IL cations were experimentally determined through high performance liquid chromatography (HPLC) measurements. For the study, three different columns (RP-select B, Cyan, and Diol) and buffered mobile phases, based on two organic solvents acetonitrile (ACN) and methanol (MeOH), were selectively combined to the HPLC separation systems RP-select B-ACN, RP-select B-MeOH, Cyan-MeOH, Diol-ACN, and Diol-MeOH. By measuring the retention factors of 45 neutral calibration compounds and calculating LFER descriptors of three cations in the HPLC systems, the system parameters, including an ionic z coefficient, were determined. Conversely, the LFER descriptors of 30 ionic liquid cations were determined, based on the parameters of five systems and their retention factors in the HPLC systems. The results showed that the type of head group, alkyl chain length and further substituents of the cation have a significant influence on the dipolarity/polarizability and the hydrogen-bonding acidity, and functionalized groups (hydroxyl, ether, and dimethylamino) lead to hydrogen-bonding basicity of the cation. The characterization of cationic LFER descriptors opens up the chance for a more quantitative understanding of molecular interaction potentials and physicochemical properties of ILs.

17.
J Hazard Mater ; 430: 128495, 2022 05 15.
Artículo en Inglés | MEDLINE | ID: mdl-35739676

RESUMEN

Benzophenone-type UV filters (BPs) represent a very diverse group of chemicals that are used across a range of industrial sectors around the world. They are found within different environmental compartments (e.g. surface water, groundwater, wastewater, sediments and biota) at concentrations ranging from ng/L to mg/L. Some are known as endocrine disruptors and are currently within the scope of international regulations. A structural alert for high potential of endocrine disrupting activity was assigned to 11 BP derivatives. Due to the widespread use, distribution and disruptive effects of some BPs, knowledge of their elimination pathways is required. This review demonstrates that biodegradation and photolytic decomposition are the major elimination processes for BP-type UV filters in the environment. Under aerobic conditions, transformation pathways have only been reported for BP, BP-3 and BP-4, which are also the most common derivatives. Primary biodegradation mainly results in the formation of hydroxylated BPs, which exhibit a structure-related increase in endocrine activity when compared to their parent substances. By combining 76 literature-based transformation products (TPs) with in silico results relating to their receptor activity, it is demonstrated that 32 TPs may retain activity and that further knowledge of the degradation of BPs in the environment is needed.


Asunto(s)
Disruptores Endocrinos , Agua Subterránea , Contaminantes Químicos del Agua , Benzofenonas , Disruptores Endocrinos/análisis , Protectores Solares/análisis , Aguas Residuales , Contaminantes Químicos del Agua/análisis
18.
J Hazard Mater ; 430: 128453, 2022 05 15.
Artículo en Inglés | MEDLINE | ID: mdl-35739656

RESUMEN

Microplastic (MP) pollution has become a global concern in terms of its environmental abundance and potential detrimental effects. Fibrous microplastics (FMPs) released from synthetic textiles are believed to contribute significantly to environmental MP pollution. This review provides an overview of current knowledge relating to the environmental impact of FMPs through a summary and discussion of (1) the concentrations in different environmental compartments including water, soil and air, (2) emission from wastewater treatment plants: via effluent discharges to waters and via sludge to land, (3) environmental transport and fate, and (4) toxicity and associated effects. How the properties of FMPs influence these aspects is discussed and their behaviour is compared to MPs of other shapes. We have summarised the Environmental Concentrations and derived Predicted No-Effect Concentrations for a preliminary risk assessment of FMPs by extrapolating the risk quotient for each respective environmental compartment. The uncertainties surrounding current assessment methods are discussed. In particular we address the need to improve determination of exposure levels and to better characterise the effects of FMPs. We conclude by presenting topics for future studies to address, which will improve our still limited understanding of the interactions between FMPs and the environment.


Asunto(s)
Microplásticos , Contaminantes Químicos del Agua , Monitoreo del Ambiente/métodos , Microplásticos/toxicidad , Plásticos/toxicidad , Textiles , Contaminantes Químicos del Agua/análisis , Contaminantes Químicos del Agua/toxicidad
19.
Environ Sci Pollut Res Int ; 29(18): 26977-26991, 2022 Apr.
Artículo en Inglés | MEDLINE | ID: mdl-34907475

RESUMEN

As the knowledge on the joint effects of pharmaceuticals towards different non-target organisms is still limited, the aim of our study was to evaluate the toxicity of mixtures of pharmaceuticals, as well as their baseline toxicity towards three selected organisms, namely the bioluminescent bacteria Aliivibrio fischeri, the crustacean Daphnia magna, and the duckweed Lemna minor. Different mixtures composed of three up to five pharmaceuticals having the same or different mechanisms of action in terms of their therapeutic activity (non-steroidal anti-inflammatory drugs, opioid analgesic, antibacterial and anti-epileptic drugs) were investigated. The observed EC50s were compared with those predicted using the concentration addition (CA) and independent action (IA) models. In general, the EC50 values for mixtures predicted with the CA model were lower than those obtained with the IA model, although, in some cases, test predictions of these two models were almost identical. Most of the experimentally determined EC50 values for the specific mixtures were slightly higher than those predicted with the CA model; hence, a less than additive effect was noted. Based on the obtained results, it might be concluded that the CA model assumes the worst-case scenario and gives overall closer predictions; therefore, it should be recommended also for modeling the mixture toxicity of pharmaceuticals with different modes of action.


Asunto(s)
Araceae , Contaminantes Químicos del Agua , Aliivibrio fischeri , Animales , Daphnia , Preparaciones Farmacéuticas , Contaminantes Químicos del Agua/toxicidad
20.
Sci Total Environ ; 786: 147309, 2021 Sep 10.
Artículo en Inglés | MEDLINE | ID: mdl-33975102

RESUMEN

Interest in ionic liquids (ILs), called green or designer solvents, has been increasing because of their excellent properties such as thermal stability and low vapor pressure; thus, they can replace harmful organic chemicals and help several industrial fields e.g., energy-storage materials production and biomaterial pretreatment. However, the claim that ILs are green solvents should be carefully considered from an environmental perspective. ILs, given their minimal vapor pressure, may not directly cause atmospheric pollution. However, they have the potential to cause adverse effects if leaked into the environment, for instance if they are spilled due to human mistakes or technical errors. To estimate the risks of ILs, numerous ILs have had their toxicity assessed toward several micro- and macro-organisms over the past few decades. Since the toxic effects of ILs depend on the method of estimating toxicity, it is necessary to briefly summarize and comprehensively discuss the biological effects of ILs according to their structure and toxicity testing levels. This can help simplify our understanding of the toxicity of ILs. Therefore, in this review, we discuss the key findings of toxicological information of ILs, collect some toxicity data of ILs to different species, and explain the influence of IL structure on their toxic properties. In the discussion, we estimated two different sensitivity values of toxicity testing levels depending on the experiment condition, which are theoretical magnitudes of the inherent sensitivity of toxicity testing levels in various conditions and their changes in biological response according to the change in IL structure. Finally, some perspectives, future research directions, and limitations to toxicological research of ILs, presented so far, are discussed.


Asunto(s)
Líquidos Iónicos , Humanos , Líquidos Iónicos/toxicidad , Compuestos Orgánicos , Solventes , Pruebas de Toxicidad , Presión de Vapor
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