Aqueous functional group activity coefficients (AQUAFAC) 4: Applications to complex organic compounds
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Cited by (40)
The correlation and prediction of infinite dilution activity coefficients of compounds in water at 298.15 K
2017, Fluid Phase EquilibriaEstimations of the thermodynamic properties of halogenated benzenes as they relate to their environment mobility
2017, ChemosphereCitation Excerpt :Several methods have been used for estimating aqueous solubility (Jain and Yalkowsky, 2010). They can be divided in group contribution methods (Yalkowsky and Valvani, 1979; Kühne et al., 1995; Lee et al., 1996), and in approaches where parameters are determined directly from molecular structure, such as molecular volume and surface area, topological indices, etc. (Bodor and Huang, 1991; Nelson and Jurs, 1994; Huuskonen et al., 1997; Huibers and Katritzky, 1998; Huuskonen, 2000). The aqueous molar solubilities, S, of 26 halogenated benzenes, at T = 298 K, were determined experimentally by Yalkowsky et al. (1979).
New QSPR study for the prediction of aqueous solubility of drug-like compounds
2008, Bioorganic and Medicinal ChemistryVirtual Screening of Virtual Libraries
2003, Progress in Medicinal ChemistryCitation Excerpt :The early work of Gillet [55] demonstrated the possibility of the former, whilst several companies appear to be using the latter approach as a basis for acquiring novel compounds with a good chance of hitting a target within a protein family [62, 63]. Virtual screening models have been published for many ADME related properties: CNS/blood brain barrier penetration [64–66], solubility [45, 67–76], bioavailability [77] and cytochrome P450 binding [78, 79]. In toxicology, expert systems such as DEREK [80] and TOPKAT [81] perform a similar role.