Evaluation of intermolecular interactions in thioxanthone derivatives: substituent effect on crystal diversity

A family of 9H-thioxanthen-9-one derivatives and two precursors, 2-[(4-bromophenyl) sulfanyl]-5-nitrobenzoic acid and 2-[(4-aminophenyl) sulfanyl]-5-nitrobenzoic acid, were synthesized and studied in order to assess the role of the different substituent groups in determining the supramolecular motifs. From our results we can conclude that Etter's rules are obeyed: whenever present the -COOH head to head strong hydrogen bonding dimer, R-2(2)(8) synthon, prevails as the dominant interaction. As for -NH2, the best donor when present also follows the expected hierarchy, an NH center dot center dot center dot O(COOH) was formed in the acid precursor (2) and an NH center dot center dot center dot O(C=O) in the thioxanthone (4). The main role played by weaker hydrogen bonds such as CH center dot center dot center dot O, and other intermolecular interactions, pi-pi and Br center dot center dot center dot O, as well as the geometric restraints of packing patterns shows the energetic interplay governing crystal packing. A common feature is the relation between the p-p stacking and the unit cell dimensions. A new synthon notation, R`, introduced in this paper, refers to the possibility of accounting for intra- and intermolecular interactions into recognizable and recurring aggregate patterns.

Occupational exposure to formaldehyde in anatomy and pathology laboratories: differences between exposure groups?

Formaldehyde, also known as formalin, formal and methyl aldehydes, is a colorless, flammable, strong-smelling gas. It has an important application in embalming tissues and that result in exposures for workers in the pathology anatomy laboratories and mortuaries. To perform exposure assessment is necessary define exposure groups and in this occupational setting the technicians and pathologists are the most important groups. In the case of formaldehyde, it seems that health effects are more related with peak exposures than with exposure duration.

Complexes of copper(II) with 3-(ortho-substituted phenylhydrazo)pentane-2,4-diones: syntheses,properties and catalytic activity for cyclohexane oxidation

Reactions of copper(II) with 3-phenylhydrazopentane-2,4-diones X-2-C6H4-NHN = C{C(= O)CH3}(2) bearing a substituent in the ortho-position [X = OH (H2L1) 1, AsO3H2 (H3L2) 2, Cl (HL3) 3, SO3H (H2L4) 4, COOCH3 (HL5) 5, COOH (H2L6) 6, NO2 (HL7) 7 or H (HL8) 8] lead to a variety of complexes including the monomeric [CuL4(H2O)(2)]center dot H2O 10, [CuL4(H2O)(2)] 11 and [Cu(HL4)(2)(H2O)(4)] 12, the dimeric [Cu-2(H2O)(2)(mu-HL2)(2)] 9 and the polymeric [Cu(mu-L-6)](n)] 13 ones, often bearing two fused six-membered metallacycles. Complexes 10-12 can interconvert, depending on pH and temperature, whereas the Cu(II) reactions with 4 in the presence of cyanoguanidine or imidazole (im) afford the monomeric compound [Cu(H2O)(4){NCNC(NH2)(2)}(2)](HL4)(2)center dot 6H(2)O 14 and the heteroligand polymer [Cu(mu-L-4)(im)](n) 15, respectively. The compounds were characterized by single crystal X-ray diffraction (complexes), electrochemical and thermogravimetric studies, as well as elemental analysis, IR, H-1 and C-13 NMR spectroscopies (diones) and ESI-MS. The effects of the substituents in 1-8 on the HOMO-LUMO gap and the relative stability of the model compounds [Cu(OH)(L-8)(H2O)]center dot H2O, [Cu(L-1)(H2O)(2)]center dot H2O and [Cu(L-4)(H2O)(2)]center dot H2O are discussed on the basis of DFT calculations that show the stabilization follows the order: two fused 6-membered > two fused 6-membered/5-membered > one 6-membered metallacycles. Complexes 9, 10, 12 and 13 act as catalyst precursors for the peroxidative oxidation (with H2O2) of cyclohexane to cyclohexanol and cyclohexanone, in MeCN/H2O (total yields of ca. 20% with TONs up to 566), under mild conditions.

Estudo dos indicadores de qualidade e de risco na interaça o mãe-filho(a)

O presente estudo tem como principal objetivo identificar na interação mãe- bebés de 3 meses, indicadores de risco e de qualidade e, consequentemente, criar um guião que ajude os profissionais a identificar esses mesmos indicadores. Para o efeito observámos 30 díades mãe-filho(a) em jogo livre distribuídas em dois grupos: 1) 12 díades sem condições assinaláveis de risco e 2) 18 díades em risco socioeconómico. O comportamento interativo dos bebés e das mães foi avaliado através do Child-Adult Relashionship Experimental, designado pela autora de CARE-Index (Crittenden, 2003). Os comportamentos maternos e infantis foram cotados de acordo com os 7 aspetos do comportamento diádico: Expressão Facial, Expressão Verbal, Posição e Contato Corporal, Afetividade, Reciprocidade, Diretividade e Escolha da Atividade. Os resultados do nosso estudo revelam que as díades mãe-filho(a) sem condições assinaláveis de risco apresentam interações mais positivas, recíprocas e ajustadas à idade das crianças do que as díades sujeitas a condições de risco e que o comportamento materno sensível e responsivo surge associado ao comportamento cooperativo infantil e negativamente correlacionado com a dificuldade infantil, enquanto que uma postura controladora, diretiva ou punitiva da mãe surge positivamente correlacionada com a submissão e evitamento infantil. Por fim, encontramos associados a comportamentos maternos sensíveis uma variabilidade de comportamentos infantis desde satisfação, coerção, procura de proximidade ou evitamento. Na discussão dos resultados apresentamos um script dos indicadores de qualidade e de risco do comportamento materno. - Abstract This study main goal was to study mother-infant quality of interaction in dyads with 3 months babies. Moreover, our goal was to explore maternal and infant key behaviors that shape the quality of the interaction in order to organize a script that helps professionals to identify these critical interactive behaviors. To this end we observed 30 mother-child dyads (a) in free play interaction divided into two groups: 1) 12 dyads without any known risk condition and 2) 18 dyads at socioeconomic risk. The interactive behavior of infants and mothers was assessed using the Child-Adult Relationship Experimental, designated by the author of CARE-Index (Crittenden, 2003). The maternal and infant behaviors were rated according to seven aspects of dyadic behavior: Facial Expression, Verbal Expression, Position and Contact Body, Affection, Reciprocity, Directivity and Choice of Activity. Findings indicate that mother-child dyads without know risk conditions are more likely to present positive interactions, reciprocal and age-adjusted than dyads at risk. The sensitive and responsive maternal behavior emerges associated with children's cooperative behavior and negatively correlated with infant difficultness, while a controlling or punitive maternal behavior is positively correlated with infant compliance and avoidance. Finally, sensitive maternal behaviors were associated with a variability of child behaviors, from satisfaction, coercion, avoidance or proximity search. In the results discussion we present a script of the quality and risks indicators of maternal behavior.

Impact of maritime air mass trajectories on the Western European coast urban aerosol

Lisbon is the largest urban area in the Western European coast. Due to this geographical position the Atlantic Ocean serves as an important source of particles and plays an important role in many atmospheric processes. The main objectives of this study were to (1) perform a chemical characterization of particulate matter (PM2.5) sampled in Lisbon, (2) identify the main sources of particles, (3) determine PM contribution to this urban area, and (4) assess the impact of maritime air mass trajectories on concentration and composition of respirable PM sampled in Lisbon. During 2007, PM2.5 was collected on a daily basis in the center of Lisbon with a Partisol sampler. The exposed Teflon filters were measured by gravimetry and cut into two parts: one for analysis by instrumental neutron activation analysis (INAA) and the other by ion chromatography (IC). Principal component analysis (PCA) and multilinear regression analysis (MLRA) were used to identify possible sources of PM2.5 and determine mass contribution. Five main groups of sources were identified: secondary aerosols, traffic, calcium, soil, and sea. Four-day backtracking trajectories ending in Lisbon at the starting sampling time were calculated using the HYSPLIT model. Results showed that maritime transport scenarios were frequent. These episodes were characterized by a significant decrease of anthropogenic aerosol concentrations and exerted a significant role on air quality in this urban area.

Development of TNBS-induced colitis: animal model to test new pharmacological approaches

IBD is a gastro-intestinal disorder marked with chronic inflammation of intestinal epithelium, damaging mucosal tissue and manifests into several intestinal and extra-intestinal symptoms. Currently used medical therapy is able to induce and maintain the patient in remission, however no modifies or reverses the underlying pathogenic mechanism. The research of other medical approaches is crucial to the treatment of IBD and, for this, it´s important to use animal models to mimic the characteristics of disease in real life. The aim of the study is to develop an animal model of TNBS-induced colitis to test new pharmacological approaches. TNBS was instilled intracolonic single dose as described by Morris et al. It was administered 2,5% TNBS in 50% ethanol through a catheter carefully inserted into the colon. Mice were kept in a Tredelenburg position to avoid reflux. On day 4 and 7, the animals were sacrificed by cervical dislocation. The induction was confirmed based on clinical symptoms/signs, ALP determination and histopathological analysis. At day 4, TNBS group presented a decreased body weight and an alteration of intestinal motility characterized by diarrhea, severe edema of the anus and moderate morbidity, while in the two control groups weren’t identified any alteration on the clinical symptoms/signs with an increase of the body weight. TNBS group presented the highest concentrations of ALP comparing with control groups. The histopathology analysis revealed severe necrosis of the mucosa with widespread necrosis of the intestinal glands. Severe hemorrhagic and purulent exsudates were observed in the submucosa, muscular and serosa. TNBS group presented clinical symptoms/signs and histopathological features compatible with a correct induction of UC. The peak of manifestations became maximal at day 4 after induction. This study allows concluding that it’s possible to develop a TNBS induced colitis 4 days after instillation.

Genotoxic assessment in different exposure groups working with antineoplastic agents

Antioneoplastic drugs are widely used in treatment of cancer, and several studies suggest acute and long-term effects associated to antineoplastic drug exposures, namely associating workplace exposure with health effects. Cytokinesis blocked micronucleus (CBMN) assay is one promising short-term genotoxicity assays for human risk assessment and their combination is recommended to monitor populations chronically exposed to genotoxic agents. The aim of this investigation is the genotoxicity assessment in different professionals that handle cytostatics drugs. This research is case-control blinded study constituted by 46 non-exposed subjects and 44 workers that handle antineoplastic drugs, such as pharmacists, pharmacy technicians, and nurses. It was found statistically significant increases in the genotoxicity biomarkers in exposed comparising with controls (p<0.05). The findings address the need for regular biomonitoring of personnel occupationally exposed to these drugs, confirming to an enhanced health risk assessment.

An experimental study to compare the interface pressure and experience of healthy participants when lying still for 20 minutes in a supine position on two different imaging surfaces

Introduction: Pressure ulcers are a high cost, high volume issue for health and medical care providers, affecting patients’ recovery and psychological wellbeing. The current research of support surfaces on pressure as a risk factor in the development of pressure ulcers is not relevant to the specialised, controlled environment of the radiological setting. Method: 38 healthy participants aged 19-51 were placed supine on two different imaging surfaces. The XSENSOR pressure mapping system was used to measure the interface pressure. Data was acquired over a time of 20 minutes preceded by 6 minutes settling time to reduce measurement error. Qualitative information regarding participants’ opinion on pain and comfort was recorded using a questionnaire. Data analysis was performed using SPSS 22. Results: Data was collected from 30 participants aged 19 to 51 (mean 25.77, SD 7.72), BMI from 18.7 to 33.6 (mean 24.12, SD 3.29), for two surfaces, following eight participant exclusions due to technical faults. Total average pressure, average pressure for jeopardy areas (head, sacrum & heels) and peak pressure for jeopardy areas were calculated as interface pressure in mmHg. Qualitative data showed that a significant difference in experiences of comfort and pain was found in the jeopardy areas (P<0.05) between the two surfaces. Conclusion: A significant difference is seen in average pressure between the two surfaces. Pain and comfort data also show a significant difference between the surfaces, both findings support the proposal for further investigation into the effects of radiological surfaces as a risk factor for the formation of pressure ulcers.

Recurring contact opportunities within groups of devices

The capability to anticipate a contact with another device can greatly improve the performance and user satisfaction not only of mobile social network applications but of any other relying on some form of data harvesting or hoarding. One of the most promising approaches for contact prediction is to extrapolate from past experiences. This paper investigates the recurring contact patterns observed between groups of devices using an 8-year dataset of wireless access logs produced by more than 70000 devices. This effort permitted to model the probabilities of occurrence of a contact at a predefined date between groups of devices using a power law distribution that varies according to neighbourhood size and recurrence period. In the general case, the model can be used by applications that need to disseminate large datasets by groups of devices. As an example, the paper presents and evaluates an algorithm that provides daily contact predictions, based on the history of past pairwise contacts and their duration. Copyright © 2015 ICST.