Fast and Greener Ultrasound-Assisted Acid Extraction for the Determination of Potentially Toxic Elements in Fluorescent Lamp Waste Using ICP OES.

BACKGROUND: Understanding the chemical composition of fluorescent lamp residue, particularly potentially toxic elements is crucial for reducing environmental impacts and human health risks after disposal. However, the challenge lies in effectively analyzing these heterogeneous solid samples. Techniques involving quantitative dissolution become imperative, playing a fundamental role in quantifying trace elements. OBJECTIVE: The aim of this work is to develop and present a new, faster, and more efficient and environmentally friendly method using ultrasound-assisted acid extraction to quantify potentially toxic elements (Cu, Mn, Ni, Sr, and Zn) present in fluorescent lamp waste using the inductively coupled plasma optical emission spectrometry technique. METHODS: An ultrasound-assisted acid extraction method for the quantification of potentially toxic elements in fluorescent lamp waste was developed and applied as a greener alternative to conventional digestion methods. For variables optimization a full factorial design with two levels and two variables (time and temperature) was used to found which factors significantly affect the observed response. RESULTS: The results obtained for the developed extraction method were compared with a reference method employing a heating acid digestion (mixture of HCl, HClO4 and HF) using statistical tools. The best results were obtained using extraction time of 10 min and temperature of 25 °C. Inductively coupled plasma optical emission spectrometry was applied for element quantification. CONCLUSION: The proposed extraction method showed good results for Cu, Mn, Ni, Sr and Zn. Furthermore, the proposed method based on ultrasound radiation presents additional criteria that align with the concepts of the green analytical chemistry. HIGHLIGHTS: A greener alternative method for determination of Cu, Mn, Ni, Sr and Zn in fluorescent lamp waste was developed. Optimal conditions for ultrasound extraction of potentially toxic elements were achieved in 10 min at temperature of 25 °C. Environmentally friendly aspects of ultrasound align with the requirements of green analytical chemistry.

Insights into chalcone analogues with potential as antioxidant additives in diesel-biodiesel blends.

Biodiesel production is one of the promising strategies to reduce diesel consumption and an important contribution to climate change. However, biodiesel stability remains a challenging problem in biofuel use in the global energy matrix. In this context, organic additives have been investigated to minimize these problems and reduce harmful emissions to comply with fuel requirement standards. In this study, we discuss a comprehensive structural description, a behavior of B15 [85% volume of diesel and 15% volume of biodiesel (B100)] stability in the presence of antioxidants (chalcone analogues), and a theoretical calculation to pave the way for clarifying and expanding the potential of title compounds as an antioxidant additive for diesel-biodiesel blends. Finally, a systematic description of the oxidation stability was undertaken using a specialized machine learning computational pySIRC platform.

Anxiety and Depression in Patients with Prostate Cancer, at Cancer Diagnosis and after a One-Year Follow-Up.

Prostate cancer (PCa) is the most prevalent among men, and psychological symptoms may affect many patients. This study aims to describe the prevalence of probable anxiety and depression before PCa treatments and after one year and to identify sociodemographic and clinical factors associated with these outcomes. Between February 2018 and March 2020, 292 patients recently diagnosed with PCa were recruited at the Instituto Português de Oncologia-Porto. The Hospital Anxiety and Depression Scale (HADS) was used to define probable anxiety and depression (cutoff = 11). The prevalence of probable anxiety remained stable from baseline to one year (7.8% vs. 8.5%, p = 0.866) while there was an increase in probable depression (3.1% vs. 6.8%, p = 0.012). After one year, probable depression persisted in 55.6% of patients with probable depression at baseline and 47.8% of those with probable anxiety at the first assessment had normal anxiety scores. At baseline, anxiety was more frequent among dwellers in rural areas (adjusted odds ratio-aOR, 95%CI: 2.80, 0.91-8.58) and less frequent in patients with body mass index 25-29.9 kg/m2 (aOR, 95%CI: 0.33, 0.12-0.91) compared to 18.5-24.9 Kg/m2, while those living alone had higher odds of depression (aOR, 95%CI: 6.35, 1.43-28.30). The frequency of anxiety and depression fluctuated during the course of treatment. Monitoring these symptoms would identify the most affected patients, contributing for a better use of mental health services.

A new quinolinone-chalcone hybrid with potential antibacterial and herbicidal properties using in silico approaches.

Quinolinone-chalcones are hybrid compounds consisting of chalcone and quinolone moieties with biological activity related to their hybrid structure. This work seeks to describe the structural and theoretical parameters related to the physicochemical properties and biological activity of a new quinolinone-chalcone. The synthesis, structural characterization by X-ray diffraction, molecular topology by Hirshfeld surfaces and QTAIM, molecular electronic calculations, and pharmacophore analysis were described. The weak interactions C-H…O, C-H…π, and C-H…Br were responsible for crystal growth and stabilized the crystalline state. The DFT analysis shows that the sulfonamide group region is susceptible to observed interactions, and the frontier molecular orbitals indicate high kinetic stability. Also, pharmacophore analysis revealed potential antibacterial and herbicidal activity; by docking within the active site of TtgR, a transcription regulator for the efflux pump TtgABC from the highly resistant Pseudomonas putida (P. putida) strain DOT-TIE, we showed that the activation of TtgR relies upon the binding of aromatic-harboring compounds, which plays a crucial role in bacterial evasion. In this context, a new quinolinone-chalcone has a higher binding affinity than tetracycline, which suggests it might be a better effector for TtgR.

Cyclohexanone-Based Chalcones as Alternatives for Fuel Additives.

The use of small molecules, such as chalcones and their derivatives, for more efficient fuels is in increasing demand due to environmental factors. Here, three crystal structures (BH I, II, and III) of cyclohexanone-based chalcones were synthesized and described by single-crystal X-ray diffraction and Hirshfeld surface analysis. The supramolecular modeling analysis on the hyperconjugative interaction energies and QTAIM analysis at the ωB97XD/6-311++G(d,p) level of theory were carried out to analyze the intermolecular interactions in the solid-state. The structure-property relationship, frontier molecular orbital, molecular electrostatic potential, and the experimental calorific value analysis show that the three compounds are a good alternative to be used as an additive for some fuels. Our findings represent a further step forward in the development of cheaper and more efficient fuel additives and pose an opportunity for further investigation on similar analogues.

Insights on a new sulfonamide chalcone with potential antineoplastic application.

Chalcones (E)-1,3-diphenyl-2-propene-1-ones, a class of biosynthetic precursor molecules of flavonoids, have a wide variety of biological applications. Besides the natural products, many synthetic derivatives and analogs became an object of continued interest in academia and industry. In this work, a synthesis and an extensive structural study were performed on a sulfonamide chalcone 1-Benzenesulfonyl-3-(4-bromobenzylidene)-2-(2-chlorophenyl)-2,3-dihydro-1H-quinolin-4-one with potential antineoplastic application. In addition, in silico experiments have shown that the sulfonamide chalcone fits well in the ligand-binding site of EGFR with seven µ-alkyl binding energy interactions on the ligand-binding site. Finally, the kinetic stability and the pharmacophoric analysis for EGFR indicated the necessary spatial characteristics for potential activity of sulfonamide chalcone as an antagonist.

Optimization of Sibipiruna activated carbon preparation by simplex-centroid mixture design for simultaneous adsorption of rhodamine B and metformin.

The present paper reports the application of augmented simplex-centroid mixture design to obtain a high BET surface area activated carbon using as reactants KOH, K2CO3 and K2C2O4. The optimum mixture composition was 2.51 g of KOH, 0.49 g of K2CO3 and absence of K2C2O4, generating an optimized AC (ACop) with SBET value equals to 1984 m2 g-1. The results herein obtained show that low amounts of K2CO3 can catalyze the pore development in the presence of KOH, increasing the surface area. Furthermore, the fractal dimensions of ACop are greater than 2.72, indicating the material has a complex pore structure with irregularities self-similar upon variations of resolution, as seen by SEM images. The TPD curves showed that the ACop has different oxygenated molecular fragments, which agrees with the pHPZC value (5.05). The ACop was applied in the adsorption of rhodamine B (RhB) and metformin (Met) in both binary and monocomponent systems. The simultaneous adsorption at 30 °C reveals that the adsorption capacity of RhB is 630.94 mg g-1, while for Met the value is 103.83 mg g-1.

Halogen bonds on substituted dibromonitrobenzene derivatives.

Halogen bonding is a noncovalent interaction that has attracted great attention because of its importance in several areas, such as photonics, nonlinear optics, pharmaceutical products, supramolecular engineering, biochemistry, protein-ligand complexes, and polymer interactions. In this context, we describe the synthesis, molecular structure, supramolecular arrangement, and theoretical calculations of five dibromonitrobenzene derivatives, which present different halogen atoms substituted. The solid-state characterization was carried out by X-ray diffraction with the contribution of Hirshfeld surfaces for analysis of molecular interactions. The frontier molecular orbital, molecular electrostatic potential, and quantum theory of atoms in molecules were carried out at the M06-2X/6-311+G(d,p) level of theory. Those observed halogen interactions indicate the crystalline solid-state stabilization for the dibromonitrobenzene derivatives.

Transtorno do espectro autista: uma revisão sistemática sobre aspectos nutricionais e eixo intestino-cérebro / Autism spectrum disorder: a systematic review about nutritional aspects and gut-brain axis

O número de indivíduos diagnosticados com o transtorno do espectro autista (TEA) registrou aumento evidente na última década. Os principais sintomas, apresentados pelo portador, são neurológicos e digestórios, estando às intervenções nutricionais dentre as terapêuticas mais promissoras para amenizar a sintomatologia clínica. Assim, objetivou-se revisar sistematicamente os estudos sobre distúrbios alimentares e do trato gastrointestinal apresentado pelo indivíduo portador do TEA, a fim de compreender como o comportamento alimentar influência na etiopatogênese e manifestações clínicas da doença, com foco no eixo intestinocérebro. Para isso realizou-se uma revisão sistemática, seguindo as diretrizes PRISMA. A partir de uma busca estruturada e abrangente em bases de dados eletrônicas, 23 estudos foram recuperados e incluídos na revisão. Os critérios de inclusão definiam ser artigos originais relacionando o TEA com alterações nutricionais e/ou com o eixo intestino-cérebro. Após análise da composição da microbiota intestinal, os estudos mostraram um quadro de desequilíbrio. Foram encontradas, também, alterações na barreira de muco e permeabilidade intestinal e alterações em proteínas envolvidas na digestão e absorção de alimentos. Dietas restritivas e a modulação da microbiota, com uso de probióticos e de antibióticos específicos, são apresentadas como estratégias terapêuticas adjuvantes promissoras. Conclui-se que o eixo intestino-cérebro está envolvido tanto na etiologia, quanto nas manifestações clínicas do TEA. Porém, não sendo certo se alterações intestinais são causa ou consequência das alterações neurológicas. Até o presente momento, a comunidade científica não tem conclusões suficientes para indicar o uso de dietas restritivas, e uso de probióticos e de antibióticos como terapêutica para o TEA.

The number of individuals diagnosed with autism spectrum disorder (ASD) had an evident increase in the last decade. The primary symptoms exhibited amongst these patients were mostly digestive and neurological disorders; with nutritional interventions being one of the most promising therapies to assuage this clinical symptomology. As such, following the PRISMA guidelines, we systematically reviewed the research studies apropos of the ASD patients manifesting said digestive disorders, to comprehend how dietary behavior can influence the etiopathogenesis and clinical manifestations of the disease, with primary focus on the gut-brain axis. From a comprehensive and structured search through electronic databases, 23 studies were retrieved and admitted in this review. The inclusion criteria defined that there be original articles consociating ASD with nutritional disorders and/or with the gut-brain axis. These studies analyzed the composition of the intestinal flora of diagnosed patients, subsequently discerning cases of varying imbalances. Alterations in the gene expression of the proteins involved in the digestion and absorption of food, the mucous barrier and the intestinal permeability were described. Accordingly, restrictive diets and the modulation of the microbiota by administering specific anti- & probiotics were initially identified as promissory therapies. In conclusion, the gut-brain axis was observed to be a determinant factor in both the etiology and clinical symptomology of ASD - though it is still debatable the correlation of intestinal alterations with neurological changes. At present, there is no concrete scientific proof accrediting to restrictive diets and the use of specific anti- & probiotics, as successful treatments for ASD.

A Comprehensive Topological Analysis on a New Bromine-Chalcone with Potential Nonlinear Optical Properties.

The application of organic crystals on nonlinear optical (NLO) materials has been increasing in recent years, and compounds like chalcones are interesting due to their significant third-order nonlinear properties. Hereof, we describe the synthesis, molecular structure, supramolecular arrangement, and theoretical calculations for a bromine-chalcone 3-(4-bromophenyl)-1-[3-(2-oxo-2-phenylethoxy)phenyl]-propenone (BC), which crystallized into noncentrosymmetric space group Pc. Also, a comprehensive topological analysis performed by QTAIM highlights the observed halogen bonds on solid state. In addition, the thermal stability was studied in temperatures smaller than 800 °C showing BC crystal as potential optical devices at temperatures up to 250 °C. Finally, the NLO properties indicate a photonic application based on strong third-order nonlinear response.

Experimental and molecular modeling study of a novel arylsulfonamide chalcone.

Chalcones have been reported to present biological activities that are potentialized when a sulfonamide group is attached. A comprehensive structural study was performed for arylsulfonamide chalcone N-(2-(3-4-methoxyphenyl-propanoyl)-phenyl)-benzene-sulfonamide in order to describe its supramolecular arrangement and its physicochemical properties. The molecular packing arrangement was described by X-ray diffraction and Hirshfeld surfaces (HS). Theoretical calculations were performed using density functional theory (DFT), molecular electrostatic potential (MEP) mapping, ab initio Car-Parrinelo molecular dynamics (CPMD) and the quantum theory of atoms in molecules (QTAIM). The solid-state arrangement is stabilized by C- H⋯O and C-H⋯π interactions observed on HS and MEP map. The topological analysis was evaluated by QTAIM.

Effect of Thermomechanical Fatigue on Shear Strength between a Conventional and an Experimental Polymer for Prosthetic Application / Efeito da Fadiga Termomecânica na Resistência ao Cisalhamento Entre um Polímero Convencional e um Polímero Experimental para Aplicação Protética

The incorporation of antimicrobial agents may influence the mechanical properties of acrylic resins. Thus, the use of these agents only in regions of dental prostheses subject to greater contamination may be an alternative. This study evaluates the effect of thermomechanical fatigue on the bond strength between a conventional and an experimental acrylic resin incorporated with nanostructured silver vanadate decorated with silver nanoparticles (AgVO3). 60 specimens (Ø13mm x 23mm height) in self-curing resin were obtained and divided into groups according to the experimental resin incorporated with AgVO3 (Ø4mm x 6mm height): G1­Conventional x Conventional, G2­Conventional x 2.5% of AgVO3, G3­Conventional x 5% of AgVO3. Ten samples of each group were subjected to bond strength analysis after manufacture, and 10 were previously submitted to 1.200.000 cycles with 98N load and 2Hz/second frequency and alternating baths of 5 ºC, 37ºC and 55 ºC. The fracture area was analyzed. The data were submitted to analysis of variance of two-factors with Bonferroni adjustment for post hoc comparisons (α=0.05) was used. The fatigue did not affect the bond strength (p=0.416), however, there was influence of the AgVO3 concentration on the bond strength between the resins (p=0.013). Mixed failures with adhesive predominance were observed in samples without AgVO3 and cohesive failures in samples with the nanomaterial. The use of AgVO3 can improve or maintain the bond strength between resins with no thermomechanical fatigue influence. (AU).

A incorporação de agentes antimicrobianos pode influenciar nas propriedades mecânicas de resinas acrílicas. Desta forma, o uso destes agentes apenas em regiões das próteses dentárias sujeitas a maior contaminação pode ser uma alternativa. Este estudo avalia o efeito da fadiga termomecânica na resistência de união entre uma resina acrílica convencional e uma experimental incorporada com vanadato de prata nanoestruturado decorado com nanopartículas de prata (AgVO3). Foram obtidos 60 espécimes (Ø13mm x 23mm de altura) em resina autopolimerizável, divididos em grupos de acordo com a resina experimental incorporada com AgVO3 (Ø4mm x 6mm de altura): G1-Convencional x Convencional, G2-Convencional x 2,5% de AgVO3, G3 -Convencional x 5% de AgVO3. Dez amostras de cada grupo foram submetidas à análise de resistência à união após a confecção e 10 foram submetidas previamente a 1.200.000 ciclos com carga de 98 N e frequência de 2Hz/segundo e banhos alternados de 5 ºC, 37 ºC e 55 ºC. A área de fratura foi analisada. Os dados foram submetidos à análise de variância de dois fatores com ajuste de Bonferroni para comparações pos hoc (α = 0,05). A fadiga não afetou a força de união (p=0,416), no entanto, houve influência da concentração de AgVO3 na resistência de união entre as resinas (p=0,013). Falhas mistas com predominância adesiva foram observadas nas amostras sem AgVO3 e falhas coesivas nas amostras contendo o nanomaterial. O uso de AgVO3 pode melhorar ou manter a resistência da união entre as resinas sem influência da fadiga termomecânica.

KOH-super activated carbon from biomass waste: Insights into the paracetamol adsorption mechanism and thermal regeneration cycles.

A super activated carbon (SAC) was produced by KOH-activation of a biomass waste for paracetamol (PCT) adsorption from aqueous solution and for adsorption-thermal regeneration cycles. The SAC and the regenerated SAC after five adsorption-regeneration cycles (RSAC-5th) were fully characterized by several techniques. The N2 physisorption showed that the SBET values of the SAC and RSAC-5th are remarkably different, being 2794 m² g-1 and 889 m² g-1, respectively. The XPS analysis demonstrated that the SAC surface is composed by oxygen containing-groups, whilst the RSAC-5th also presents nitrogen ones, provenient from the PCT molecules. The adsorption studies revealed that the maximum adsorption capacity (Qm) for the SAC (356.22 mg g-1) is higher than that for RSAC-5th (113.69 mg g-1). Also, the results demonstrated that the PCT adsorption is governed by both physisorption and chemisorption and the ab initio calculations showed the chemisorption mainly occurs in carboxylic groups.

Avaliação de riscos psicossociais para a saúde no trabalho: contributo de um estudo com enfermeiros / Evaluation of psychosocial risks for health at work: contribution of a study with nurses

Introdução ­ A temática dos riscos psicossociais ligados ao trabalho tem assumido uma importância crescente, devido á evolução do trabalho nas empresas e às mudanças que ocorrem a nível mundial. Existe maior flexibilidade nas funções e nas competências, com intensificação do trabalho, com consequências negativas para os trabalhadores, para as organizações e para a sociedade. Surgem novos Riscos Psicossociais, pelo que, as actuais tendências na promoção da saúde devem assumir a sua prevenção nos serviços e instituições, numa perspectiva de saúde pública, contribuindo para melhorar a saúde mental no trabalho. Em Portugal, os hospitais são, actualmente, centros com uma elevadíssima concentração de recursos humanos, altamente especializados, e os enfermeiros pelas características do seu trabalho estão expostos a diversos factores de risco profissionais. Face a este enquadramento, definimos como principal objectivo: conhecer os principais factores psicossociais de risco para a saúde dos enfermeiros do distrito de Viseu e determinar quais as variáveis preditivas, de forma a enveredar esforços para minimizar a exposição e impacto destes factores de risco, sensibilizando para esta problemática. Métodos ­ Nesta pesquisa não experimental, de natureza quantitativa e transversal, seguindo uma via descritivo-correlacional, recorremos a uma amostra não probabilística, constituída por 154 enfermeiros, a trabalhar á mais de 12 meses, em instituições de saúde do distrito de Viseu. A maioria é do sexo feminino (64,3%), com idade média de 38,58 anos. Como instrumentos de medida utilizámos a Escala de Satisfação com o Suporte Social, o Inventario Clínico de Auto Conceito e o Questionário Copenhagen Psychosocial Questionnaire, para avaliar a percepção dos factores de risco psicossociais. Resultados ­ As dimensões em que os enfermeiros revelam maior exposição ao risco são: previsibilidade; apoio social de colegas; satisfação em relação à chefia directa; confiança vertical; satisfação com o trabalho; insegurança laboral; problemas em dormir; stress e sintomas depressivos. Os itens em que revelam menor exposição ao risco são: auto-eficácia, percepção da saúde e bullying. Os enfermeiros do sexo masculino revelam maior risco relativo às Exigências Físicas e Psicológicas. A idade, superior a 50 anos, constitui um factor de maior risco relativamente às Exigências Físicas e Psicológicas e à Saúde Física e Psicológica. O vínculo definitivo leva a uma maior percepção de riscos relativos á Satisfação no Trabalho e Apoio Social e Familiar. O aumento do tempo de serviço determina uma diminuição da percepção de risco relativamente aos Valores no trabalho e um aumento relativamente à Saúde Física e Psicológica. O aumento do suporte social percebido provoca diminuição da percepção da Satisfação no Trabalho e aumenta a percepção do risco, relativo à Saúde Física e Psicológica. O Auto conceito condiciona uma diminuição da percepção de riscos psicossociais relativos aos Valores no trabalho e um aumento da percepção dos riscos relativos à Saúde Física e Psicológica. Conclusões ­ Os enfermeiros são em menor número que as enfermeiras, o que reflecte a realidade nacional. Sendo os homens o grupo em minoria, são quem percepciona maior nível de riscos psicossociais. Os enfermeiros com idades superiores a 50 anos, bem como os casados e /ou união de facto têm maior percepção de riscos para a saúde. O trabalho em hospitais contribui para maior risco de insatisfação no trabalho para com o Apoio Social e Familiar. Um bom Suporte Social condiciona uma diminuição da percepção dos riscos. O auto-conceito induz diminuição do risco relativo a valores e à saúde física e psicológica. Deste modo, defendemos a sensibilização das chefias para esta problemática e a adopção, nos locais de trabalho, de medidas que minimizem a exposição aos riscos.

Introduction - The issue of work-related psychosocial risks has assumed increasing importance, due to the progress of work in companies and the changes that occur worldwide. There is more flexibility in the functions and skills, with work intensification, with negative outcome for workers, organizations and society. New Psychosocial Risks arise, therefore current trends in health promotion must take its prevention services and institutions, in a public health perspective, helping to improve mental health at work. In Portugal, the hospitals are nowadays centers with a high concentration of human resources, highly specialized, and nurses for the characteristics of their work are exposed to several professional risk factors. Against this background, we define the main objective: to know the main risk factors for psychosocial health of nurses in the district of Viseu and determine which predictor variables in order to embark on efforts to minimize exposure and impact of these risk factors, sensitizing to this problem. Methods - A non-experimental, quantitative and cross-sectional study, following a descriptive correlational path, recurred to a non-probabilistic sample of 154 nurses, working for more than 12 months in health institutions in the district of Viseu. Most are female (64.3%), with a average age of 38.58 years. As measuring instruments we used the Escala de Satisfação com o Suporte Social, the Inventário Cíinico de Auto-conceito and the Copenhagen Psychosocial Questionnaire to assess the perception of psychosocial risk factors. Results - The dimensions in which nurses revealed more exposure to risk are: predictability, social support from colleagues, satisfaction towards direct leadership; vertical trust, job satisfaction, job insecurity, sleeping problems, stress and depressive symptoms. The items that show less exposure to risk are: self-efficacy, health perception and bullying. The male nurses showed a higher risk related to the Physical and Psychological Requirements. An age over 50 years, is a factor of higher risk for the Physical and Psychological Requirements and Physical and Psychological Health. The final link leads to a higher perception of risk will be on Job Satisfaction and Social Support and Family. The increased length of service determines a decrease in risk perception in relation to work values and an increase on the Physical and Psychological Health. The increase in perceived social support causes decreased perception of Job Satisfaction and increases the risk perception on the Physical and Psychological Health. The self concept determines a decreased perception of psychosocial risks related to the work values and an increased perception of risk related to Physical and Psychological Health. Conclusions - The male nurses are less than female nurses, which reflects the national reality. Being men a minority group, they are those who perceive higher levels of psychosocial risks. Nurses aged over 50 years, as well as married or in "união de facto" have a higher perception of health risks. The work in hospitals contributes to greater risk of job dissatisfaction for the Family and Social Support. A good social support leads to a decrease in risk perception. The self-concept induces a decrease in the risk related to values and the physical and psychological health. Thus, we advocate the sensitizing of leaderships to this issue and the adoption in workplaces, of measures to minimize risk exposure.