Solvents specific class/group

Rational designs to save resources Prediction-based screening (in-silico or combination of in-silico and experimental techniques) Molecular Recognition Reduce the number of crystallization solvents, find all predicted polymorphs 5-10 solvents chosen to interact with specific functional groups HBD/HBA propensity Solvent class (H-bonding functionahty)... 

An important criterion is the solvent s capacity for solvophobic interactions, of which hydrophobic interactions are a specific case (Ray, 1971 see also Cramer, 1977 Klibanov et al., 1978 Tanford, 1978 Kauzmann, 1979 Hildebrand, 1979). According to this criterion, solvents can be grouped in the following three classes in decreasing order of solvolytic interactions, that is, of biphasic effectiveness ... 

Maginn [87] and Margulis [24, 88] presented their studies on the transport properties of ionic liquids and explained why these media have to be regarded as a different class of solvents. Several other groups associated spectroscopic techniques and molecular simulation calculations to assess the interfacial behaviour of the solutions containing ionic liquids. The use of AA force fields allows an accurate balance between the specific intermolecular interactions and the structural/conformational effects responsible for the properties determined experimentally, whether they are thermodynamic or spectroscopic. 

ICH Q3C(R5) provides guidance on the permitted daily exposure (PDE) of common solvents, which translates to a residual solvent specification in the API, based upon the daily dose. Solvents are grouped into classes that broadly mirror the ranking of solvents in solvent selection guidance, as summarised in Table 8.3. ... 

As in the other -omics, analyses may be directed at a specific metabolite, at all metabolites in a given system in a shot-gun approach, or at accessible groups of molecules in profiling experiments. In that also the technology varies. In addition, the chemistry of different metabolites is very heterogeneous since it involves hydrophobic lipids, hydrophilic carbohydrates, ionic inorganic species, and other secondary natural products and already the choice of solvent in metabolite extraction dictates which types of molecules will be present (Fig. 10.8). Therefore, total metabolome profiling is not possible, because no analytical method will be able to accommodate all the different molecule classes at once. 

Clearly, for any specific order of turning on the interaction U lc, X,), we shall obtain a different expansion on the rhs of Eq. (9.4.2). In the particular expansion written on the rhs of Eq. (9.4.2) we have classified all the functional groups on the surface of a (i.e., those FGs that are exposed to the solvent) into different classes. The first consists of all the FGs that are independently solvated. The second consists of all pairs of correlated FGs, and so on. We shall see in the next two sections that this particular form of expansion of AG is convenient for a qualitative analysis of the types of solvent effect we may expect on cooperativity. 

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