Silica, physicochemical

Buszewski, B., Gadza-la-Kopciuch, R. M., Markuszewski, M. L, Kaliszan, R. Chemically bonded silica stationary phases synthesis, physicochemical characterization, and molecular mechanism of reversed-phase HPLC retention. Anal. Chem. 1997, 69, 3277-3284. 

Galland, A. Towards the validation of in silica models and physicochemical filters to identify and characterize new chemical entities, PhD Thesis, University of Lausanne, 2004. 

Malkia, A., Murtomaki, L, Urtti, A., Kontturi, K. Drug permeation in biomembranes in vitro and in silica prediction and influence of physicochemical properties. Eur. J. Pharm. Sci. 2004, 23,13-47. 

Albert, K. 1988. Correlation between chromatographic and physicochemical properties of stationary phases in HPLC C30 bonded reversed-phase silica. Trends Anal. Chem. 17 648-658. 

Silica plates were activated at 120°C for 30 min then cooled in a desiccator. Separations were performed with dichloromethane-methanol mixed in various volume ratios. C18 plates were not pretreated and separation was carried out with mixtures of acetone-water. It was established that both adsortion and RP-TLC can be applied for the separation of tetraphenylporphyrin pigments. Topological indexes may help the better understanding the physicochemical procedures underlying the separation [309],... 

The qualitative analysis of retention behaviour in liquid chromatography has now become possible. Quantitative retention-prediction is, however, still difficult the prediction of retention time and the optimization of separation conditions based on physicochemical properties have not yet been completely successful. One reason is the lack of an ideal stationary phase material. The stationary phase material has to be stable as part of an instrument, and this is very difficult to achieve in normal-phase liquid chromatography because the moisture in organic solvents ages the silica gel. 

The most commonly employed crystalline materials for liquid adsorptive separations are zeolite-based structured materials. Depending on the specific components and their structural framework, crystalline materials can be zeoUtes (silica, alumina), silicalite (silica) or AlPO-based molecular sieves (alumina, phosphoms oxide). Faujasites (X, Y) and other zeolites (A, ZSM-5, beta, mordenite, etc.) are the most popular materials. This is due to their narrow pore size distribution and the ability to tune or adjust their physicochemical properties, particularly their acidic-basic properties, by the ion exchange of cations, changing the Si02/Al203 ratio and varying the water content. These techniques are described and discussed in Chapter 2. By adjusting the properties almost an infinite number of zeolite materials and desorbent combinations can be studied. 

Pharmacokinetics and toxicity have been identified as important causes of costly late-stage failures in drug development. Hence, physicochemical as well as ADMET properties need to be fine-tuned even in the lead optimization phase. Recently developed in silica approaches will further increase model predictivity in this area to improve compound design and to focus on the most promising compounds only. A recent overview on ADME in silica models is given in Ref [128]. 

When a validated hit is selected as a promising lead compound, its physicochemical profile must be studied in detail. Sophisticated in silica approaches such as 3D lipophilicity predictions coupled with extensive conformational analysis [49, 50,135,146] and molecular field interactions (MIFs) [147-150] could be helpful to better interpret the detailed experimental investigations of their ionization constants by capillary electrophoresis or potentiometric titrations [151, 152] and their lipophilicity profiles by potentiometry [153]. However, these complex approaches cannot be performed easily on large number of compounds and are generally applied only on the most promising compounds. 

Physicochemical Determinants and In Silica Prediction of Plasma Protein Binding... 

The physicochemical determinants of plasma protein binding and the in silica prediction of the latter have been examined by several authors [55-57] and generally found to coincide with lipophilicity (generally expressed by logPo t or logDo t) and, for... 

Titanium containing pure-silica ZSM-5 (TS-1) materials are synthesized using different methods. The activity of the titanium containing catalysts for the oxidation of alkanes, alkenes and phenol at temperatures below 100 °C using aqueous H2O2 as oxidant is reported. The relationships between the physicochemical and catalytic properties of these titanium silicates are discussed. The effects of added duminum and sodium on the catalytic activity of TS-1 are described. The addition of sodium during the synthesis of TS-1 is detrimental to the catalytic activity while sodium incorporation into preformed TS-1 is not. The framework substitution of aluminum for silicon appears to decrease the amount of framework titanium. 

Physicochemical Properties of High Silica L and Clinoptilolite Zeolites... 

TTigh silica zeolites attract great attention since they are characterized by relatively high thermal stability and considerable acid resistance. Physicochemical properties of high silica zeolites, despite a number of investigations, have not been sufficiently studied. The same is true for L- and clinoptilolite zeolite. The data on synthesis, structure, adsorption properties, decationization, dealuminization, adsorption heats, and other properties of the above-mentioned zeolites have been given (1-15). Results of studies of physicochemical properties of L zeolites and of natural and modified clinoptilolite are given here. 

In general, both types of materials (silica and carbon based) have different technological applications, mainly, by their different pore size range and by their different physicochemical surface properties... 

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