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Investigação e elucidação estrutural por LC-MS/MS e RMN ¹H de impurezas desconhecidas de Ramipril Pellet geradas em estudo de degradação forçada
(Universidade Federal de São Carlos, 2018-07-27) Medinilha, Leonardo Piccoli; Rodrigues Filho, Edson; https://lattes.cnpq.br/3667941735597178; https://lattes.cnpq.br/3670171961611223
The development of a pharmaceutical product comprises multidisciplinary steps, coming from compatibility studies between the active pharmaceutical ingredient (API) and the other raw material (excipients) to studies of forced degradation with the final product among others. Forced degradation studies comprise a range of assays aiming to expose the medicine to different stress conditions in order to guarantee both chemical stability of the API and the formation of degradation products (also known as impurities). The control of impurities’ formation, whether coming from the process or formed during the shelf life of the product are of such importance as they may compromise the health of patient and impact on treatment in progress. The previous understanding of the formulation enables the entire lifecycle of a pharmaceutical product, once the loss of productive lots or lots in commercialization can cause financial impacts to the manufacturers and risk to the patients. It has been found that under thermal and humid stress conditions, the API ramipril presented in the form of pellets (sucrose and corn starch microspheres) undergoes degradation reactions generating impurities above the specification limit predicted in legislation for unknown impurities. Since this condition can be correlated to stability conditions predicted in legislation (30°C and 75% relative humidity for 24 months), there is a risk to the product at the end of the study. Thus, the present work focused on the structural elucidation of two impurities using mass spectrometry techniques with sequential fragmentation and nuclear magnetic resonance. It was possible to identify the chemical structures of the majority impurities in a conclusive way, being verified a transesterification reaction between the primary alcohol of the sucrose’s fructose monomer (in its two anomeric forms) from the pellets and ramipril.
Estudo químico das flores de Hortia oreadica (Rutaceae)
(Universidade Federal de São Carlos, 2018-07-27) Zequin, Marina Cristina; Silva, Maria Fátima das Graças Fernandes da; https://lattes.cnpq.br/0457632122660653; https://lattes.cnpq.br/4489106273892685
The present work describes the analysis of apolar and polar extracts from flowers of Hortia oreadica, a species of the family Rutaceae. Since these flowers had not been widely studied, and due to the chemosystematic value of this species in the taxonomy of the genus Hortia, it was decided to carry out this study in order to isolate secondary metabolites that would aid in a better classification of the genus. The extracts were analyzed by GC-MS, HPLC-DAD and 1H NMR; after isolated, the compounds were analyzed by 1D and 2D NMR (1H, 13C, COSY, HMBC, HSQC) in order to elucidate the chemical structures. Six major compounds were identified by GC-MS in the hexane extract (EH) of the flowers: trans-muurola-4-(4), 5-diene, cuparene, β-bisabolene, (Z) -holidolol, 1H-cycloprop(e) azulen-7-ol and guaiol. From the E.H., two triterpenes were identified: 3α-hydroxytirucalla-7,24-dien-21-oic acid and tirucalla-7,24-dien-3β-ol, being these unpublished in the genus Hortia. From the methanolic extract (E.M.) it was possible to isolate and identify the flavonoid: quercetin-3-β-D-glucoside, and from the ethyl acetate extract (E.A.) it was possible to isolate six limonoids, still in the elucidation process. From this study it was possible to observe the existence of precursors and limonoids in H. oreadica flowers, an outcome that had not yet been reported in the literature.
Parâmetros de estudo em vazão de projeto para renovação de outorga de barramento.
(Universidade Federal de São Carlos, 2018-07-27) Yogi, Fernando; https://lattes.cnpq.br/3883710507177933; Tonello, Kelly Cristina; https://lattes.cnpq.br/3844965971290638; https://lattes.cnpq.br/8689426159176514
One of the tools that works in favor of the balanced distribution of waters and mediating conflicts is the granting of use of water resources, with which they are issued through analysis of hydrological studies. For this aspect, the grant is an administrative tool that acts in the concession of the environmental matter "water", and from time to time need to be renewed. An application for renewal of concession in the State of São Paulo for hydraulic detention works, such as the buses, needs to present the estimates of the runoff with parameters that may be associated to land use and occupation. Thus, it is fundamental to apply rain-flow models that represent the phases of the hydrological cycle, are simplified but do not lose their essence and good power of response. The waterproofing processes in expansion in the urban centers provide an increase in the surface runoff and changes in the estimates obtained by the rainfall-flow models, resulting in the reduction of infiltration and the decrease of the natural damping capacity of the river watersheds. In this way, the objective of this work was to associate land uses in the sub watershed of River of Suru in the municipality of Santana de Parnaíba, correlating them with rainfall-flow models, incorporating studies for grant renewal. River of Suru is a water body that is present in a region that contrasts urban and rural. It presents different uses and occupations and contributes in this way to the association of elements of the terrestrial coverage with rainfall-flow models. Among the baseline methodologies used for correlation are the I-Pai-Wu method and the Soil Conservation Service (SCS). The first one, through its classes, presented a good adaptation to more denser areas, while the second one, SCS, stands out for a good correlation with watershed with vegetated characteristics. In the method, geoprocessing techniques were applied in obtaining terrestrial coverage parameters (Curve Number - CN / Runoff Coefficient) in orthorectified aerial images with spatial resolution of 1 m, with an object - based classification and manual classification in the sub watershed of River of Suru, with an area of approximately 21 Km2. The survey made for the use and occupation of land was carried out by two different methods to simulate the values Lof surface runoff. The parameters of the I-Pai-Wu and Soil Conservation Service methods were followed by a manual classification aided by classification keys, and object-based classification based on set theory and fuzzy logic. Precipitation was calculated according to the most representative rainfall equation for the region. With the possession of hydrological data and the use and occupation of land, it was possible to calculate the project flow. The simulations performed in this study demonstrated that land use and land use in these two methods can correlate parameters for rainfall-flow models for flow calculation, integrating the hydrological studies of the granting and renewal processes.
Método experimental/teórico para interpretação de semicondutores inorgânicos
(Universidade Federal de São Carlos, 2018-07-27) Gouveia, Amanda Fernandes; Longo, Elson; https://lattes.cnpq.br/9848311210578810; https://lattes.cnpq.br/1053052803420461
It is known that the morphology, dimensionality and crystalline structure of materials play important roles in electronic, optical, catalytic properties, among others. Understanding the role of these surfaces and find a relationship with their physical and chemical are of extreme importance. The theoretical calculations of the surfaces provide a deep knowledge about the kind of superficial defect, i.e. oxygen vacancies and local distortions, and how they are linked with the semiconductor properties, such as decrease of the band gap value, improve in the photocatalysis among others. One of the objectives of this project was to associate experimental and theoretical results in order to provide a better understanding of the structural and electronic properties of both zinc tungstate (ZnWO4) nanocrystals and silver tungstate (α-Ag2WO4) crystals, as representative inorganic semiconductors. By means of the first-principle calculations, based on the Wulff construction, it was possible to predict the morphology of these materials and, in particular, explaining how the photocatalytic process of the ZnWO4 nanocrystals occurs, as well as the effect of the surfactant on the photocatalytic activity of the as-synthetized α-Ag2WO4.