Capillary Electrophoresis (CE) was explored as a means for physicochemical and biopharmaceutical characterisation of small drug molecules. Special attention was paid to the characterisation of acid-base and lipophilic properties of drug compounds by analysing their migration behaviour in different CE systems. The thesis comprises an overview of the field together with separate studies on the different topics. The utility of CE for the determination of pKa of labile drug compounds was investigated. A general methodology was developed comprising key steps such as the use of a stabilising sample diluent, electromigration injection, and analyte characterisation by UV-Vis spectroscopy. The methodology was successfully applied for two sets of drug compounds, labile at low and high pH, respectively. CE was also evaluated for experimental modelling of passive intestinal membrane permeability by studying analyte migration in liposomal, microemulsion and micellar electrolytes. Good correlation is reported between CE migration and Caco-2 cell absorption estimates and for in vitro inhibition of thrombin. Interestingly, a slightly better correlation was obtained for liposomal electrolytes. The utility of liposomes in CE was further extended by developing a novel procedure for immobilising liposomes inside fused silica capillaries. This approach enabled direct on-line coupling of liposome CE to high sensitivity mass spectrometry. The utility of liposome-coated capillaries is demonstrated for estimating drug passive intestinal membrane permeability. Its use in biopharmaceutical drug profiling is discussed. Utilising advanced molecular descriptors, commonly applied to in silico prediction of passive intestinal membrane permeability, migration of analytes in micellar CE systems could be well predicted. The novel approach was based on hierarchical multivariate analytics and use of molecular descriptors for both analytes and micellar media surfactants. Demonstrated results propose that the CE format could be useful to validate how representative molecular descriptors are for describing molecular behaviour in complex liquid media, e.g. physiological systems.

O presente estudo agrega os dados geoespaciais livres, cedidos pela prefeitura de São Paulo, IBGE, CNAE, RAIS, entre outros e particulares, cedidos pela empresa Maplink, com os recursos dos Sistemas de Informações Geográficas - SIG, para planejamento de Transportes. A megacidade de São Paulo com mais de dez milhões de habitantes tem milhares de estabelecimentos comerciais para atender a demanda dessa população, que precisa ser abastecidos. Os veículos de carga que abastecem, além de afetarem o trânsito e mobilidade urbana, emitem poluentes. O objetivo é hierarquizar as áreas da megacidade de São Paulo (Brasil) com características potenciais para alta concentração de poluentes decorrentes da circulação dos veículos de carga para abastecer os estabelecimentos comerciais. A metodologia correlaciona espacialmente os dois conjuntos de dados (localização de estabelecimentos comerciais e a circulação de veículos de transporte de cargas) utilizando ferramentas de análises espaciais, baseada em Kernel Density Estimator - KDE, a análise de multicritério, como a Analytic Hierarchy Process - AHP para avaliar como estes duas variáveis estão relacionadas, e também a lógica Fuzzy para calcular esses dados. Os resultados obtidos demonstra que as avenidas e rodovias do município de São Paulo possuem alta concentração de poluentes, sendo utilizadas como rotas para os veículos de carga que tanto fazem do município sua origem e/ou destino, as regiões que possuem alta concentração de poluentes atmosféricos são: Cerqueira César, Parque Dom Pedro II e Ibirapuera, com destaque também na Marginal Tietê e Marginal Pinheiros, além da zona leste (Itaquera e Itaim Paulista). / This study adds free geospatial data, granted by the city of São Paulo, IBGE, CNAE, RAIS, among others and individuals assigned by Maplink company with the capabilities of Geographic Information Systems - GIS for Transportation planning. The megacity of São Paulo with more than ten million inhabitants has thousands of shops to meet the needs of this population, which must be supplied. The cargo vehicles that supply, as well as affect the traffic and urban mobility, emit pollutants. The goal is to prioritize areas of the megacity of São Paulo (Brazil) with potential characteristics for high concentration of pollutants resulting from the movement of cargo vehicles to supply shops. The methodology spatially correlate the two sets of data (location of commercial establishments and the movement of cargo transport vehicles) using tools of spatial analysis based on Kernel Density Estimator - KDE, the multi-criteria analysis, as the Analytic Hierarchy Process - AHP to evaluate how these two variables are related, and also fuzzy logic to calculate this data. The results show that the avenues and highways of São Paulo have a high concentration of pollutants, being used as routes for freight vehicles that both make the city their origin and / or destination, the regions with high concentration of air pollutants they are: Cerqueira Cesar, Parque Dom Pedro II and Ibirapuera, highlighting also the Marginal Tiete and Pinheiros, besides the east side (Itaquera and Itaim Paulista).