Thermodynamic results, automated

In our laboratories, extensive use has been made of vapor pressure (14-18) and membrane methods ( 2, 3, 19, 20) to Infer thermodynamic results for ternary aqueous systems containing an ionic or a nonionic surfactant and an organic solute. The most precise solubilization measurements ever reported have been obtained with an automated vapor pressure apparatus for volatile hydrocarbon solutes such as cyclohexane and benzene, dissolved In aqueous solutions of sodium octylsulfate and other Ionic surfactants (15, 16). A manual vapor pressure apparatus has been employed to obtain somewhat less precise results for solutes of lower volatility (17, 18). Recently, semi-equilibrium dialysis (19, 20) and MEUF (2) methods have been used to investigate solute-surfactant systems in which the organic solubilizates are too involatile to study by ordinary vapor pressure methods. 

McFarland et al. recently [1] published the results of studies carried out on 22 crystalline compounds. Their water solubilities were determined using pSOL [21], an automated instrument employing the pH-metric method described by Avdeef and coworkers [22]. This technique assures that it is the thermodynamic equilibrium solubility that is measured. While only ionizable compounds can be determined by this method, their solubilities are expressed as the molarity of the unionized molecular species, the intrinsic solubility, SQ. This avoids confusion about a compound s overall solubility dependence on pH. Thus, S0, is analogous to P, the octanol/water partition coefficient in both situations, the ionized species are implicitly factored out. In order to use pSOL, one must have knowledge of the various pKas involved therefore, in principle, one can compute the total solubility of a compound over an entire pH range. However, the intrinsic solubility will be our focus here. There was one zwitterionic compound in this dataset. To obtain best results, this compound was formulated as the zwitterion rather than the neutral form in the HYBOT [23] calculations. 

The strength characteristics can be calculated with finite element methods (FEMs). Besides stress-strain analyses, thermodynamic and fluid dynamic tests can be carried out. Preprocessors enable automated net generation based on the initial geometric model. Most CAD systems have interfaces for common FEM programs (e.g., NASTRAN, ANSYS) or have their own equation solver for FEM tests. Based on the substantial data resulting from an FEM test, it is necessary for postprocessing of results. The results are then portrayed in deformation plots, color-coded presentations of the stress-strain process, or animations of the deformation. 

Semichem s partnership with the University of Florida to produce the QSAi QSPR program CODESSA has further enhanced the usability and general applicability of Semichem s software. CODESSA ties AMPAC results (thermodynamic, electrostatic, geometric, and quantum mechanical) to experimental results, making real-life application easier and more intuitive. Together AMPAC and CODESSA can often predict actual product characteristics and properties. Semichem has also added a PREDICT module, which automates the execution of both AMPAC and CODESSA, with the objective of generating predictions for molecules using an already derived correlation. 

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