Search results for "efficient"
showing 10 items of 1603 documents
Fractal Dimension of Transdermal-Delivery Drug Models: 4-Alkylanilines
2008
Abstract The pathways that exist in porous membranes used to deliver drugs form fractal percolating paths. For a homologous series of 4-alkylanilines, the fractal dimension D is calculated as a model for transdermal-delivery drugs. Program TOPO is used for the calculation of the solvent-accessible surface AS, which is denoted by the centre of a probe, which is allowed to roll on the outside while maintaining contact with the bare molecular surface S. AS depends on the probe radius R. For 4-alkylanilines, the quadrupole moment Θ is doubled. The hydrophobic contribution to AS is doubled while its hydrophilic part remains constant. D increases 11%. Geometric descriptor and topological index re…
Universal model for the calculation of all organic solvent–water partition coefficients
1998
Abstract We present the basis for building a universal organic solvation model to calculate solubility in any organic solvent and in water, as well as the organic solvent–water partition coefficient ( P ). Log P values are of the same order of magnitude as reference calculations but for a few cases which are discussed. Normalized log P contributions are sensitive to the rest of the atoms. When comparing porphin with phthalocyanine, the latter results in an amphipathic molecule. For C 70 , the contribution of a–e carbons to log P correlates with the distances from the nearest pentagon. The method has been also applied to benzobisthiazole oligomers and phenyl alcohols.
Quantitation of hydrophobicity in micellar liquid chromatography
1999
Abstract Micellar liquid chromatography (MLC) is shown to be a promising technique for measuring the hydrophobicity of solutes. The presence of micelles has a profound effect on the chromatographic characteristics of reversed-phase columns. The linear relationships between the logarithm, log k , of the retention factor and such diverse properties as the number of carbon atoms in homologous series, octanol–water partition coefficients and solvatochromic parameters, which are observed in conventional reversed-phase liquid chromatography (RPLC), are not usually valid in MLC. For series of compounds exhibiting a wide range of hydrophobicity, k itself is linearly related to these properties. The…
Effect of the temperature on the release of aroma compounds and on the rheological behaviour of model dairy custard
2008
The influence of temperature was pointed out on the release of aroma compounds from a model dairy dessert and on its rheological behaviour. The recipe chosen for inter-laboratory studies within the programme of COST Action 921 was tested. The custards were flavoured with three aroma compounds belonging to strawberry note. The partition coefficients of three compounds (ethyl butyrate, ethyl hexanoate, cis-3-hexenol) were determined at three temperatures (12 °C: tasting temperature of refrigerated dairy products, 20 °C: room temperature, and 37 °C: mouth temperature). Two textures of the custards were obtained using kappa- and iota-carrageenan. Penetrometry tests characterized the rheological…
Urban and Transit Planning. A Culmination of Selected Research Papers from IEREK Conferences on Urban Planning, Architecture and Green Urbanism, Ital…
2020
A volume of five parts, this book is a culmination of selected research papers from the second version of the international conferences on Urban Planning & Architectural Design for sustainable Development (UPADSD) and Urban Transit and Sustainable Networks (UTSN) of 2017 in Palermo and the first of the Resilient and Responsible Architecture and Urbanism Conference (RRAU) of 2018 in the Netherlands. This book, not only discusses environmental challenges of the world today, but also informs the reader of the new technologies, tools, and approaches used today for successful planning and development as well as new and upcoming ones. Chapters of this book provide in-depth debates on fields o…
Permeability and toxicological profile estimation of organochlorine compounds by biopartitioning micellar chromatography
2008
This paper points out the usefulness of biopartitioning micellar chromatography (BMC) as a high-throughput primary screening tool providing key information about the oral absorption, skin permeability (Kp), brain–blood distribution coefficient (BB) and ecotoxicological parameters such as median lethal concentration (LC50) and bioconcentration factors of 15 organochloride compounds. The retention data of compounds in BMC conditions were interpolated in previously developed quantitative–retention activity relationships by our research group. Results show that the compounds studied readily cross the intestinal barrier (oral absorption >ercnt;) and the blood–brain barrier (log BB >p;0.4). In ad…
Thermodynamic characterisation of novel solutions for closed-loop reverse electrodialysis
2018
Closed-loop reverse electrodialysis is a novel technology to convert low-grade heat directly into electricity. It consists of a reverse electrodialysis unit coupled with a regeneration unit in which the waste-heat is used to restore the initial conditions of the two solutions. One of the most impor- tant advantages of closed-loop system is the possibility to select an ad-hoc salt solution to obtain high efficiency. In this regard, it is important to assess how the salt solution properties affect the performance of the energy generation and solution regeneration processes. The aim of this study is to analyse the effect of thermodynamic properties of non-conventional salt solutions within a R…
Distance Functions, Clustering Algorithms and Microarray Data Analysis
2010
Distance functions are a fundamental ingredient of classification and clustering procedures, and this holds true also in the particular case of microarray data. In the general data mining and classification literature, functions such as Euclidean distance or Pearson correlation have gained their status of de facto standards thanks to a considerable amount of experimental validation. For microarray data, the issue of which distance function works best has been investigated, but no final conclusion has been reached. The aim of this extended abstract is to shed further light on that issue. Indeed, we present an experimental study, involving several distances, assessing (a) their intrinsic sepa…
Structural clustering of millions of molecular graphs
2014
We propose an algorithm for clustering very large molecular graph databases according to scaffolds (i.e., large structural overlaps) that are common between cluster members. Our approach first partitions the original dataset into several smaller datasets using a greedy clustering approach named APreClus based on dynamic seed clustering. APreClus is an online and instance incremental clustering algorithm delaying the final cluster assignment of an instance until one of the so-called pending clusters the instance belongs to has reached significant size and is converted to a fixed cluster. Once a cluster is fixed, APreClus recalculates the cluster centers, which are used as representatives for…
Comparison of Metrics for the Classification of Soils Under Variable Geometrical Conditions Using Hyperspectral Data
2008
International audience; The objective of this letter is to find a distance metric between reflectance spectra that is not sensitive to the variations on the soil reflectance induced by the geometry of solar-view angles. This is motivated by the fact that differences between spectra measured for the same soil under different observation and illumination configurations can lead to misclassifications. Using 26 soils of different compositions simulated with Hapke’s model and 92 soils of different compositions measured under 28 solarview angle geometries in laboratory conditions, we tested three metrics, namely, root-mean-square error, spectral angle mapper, and R2 (the coefficient of determinat…