Abraham model correlations for describing the partition of organic compounds from water into the methyl ethyl ketone extraction solvent

Abraham Model Descriptors for Vitamin K4: Prediction of Solution, Biological and Thermodynamic Properties

“…There is very li le published information regarding the physical, chemical, thermodynamic and pharmacokinetic properties of vitamin K4. The experiment-based solute descriptors that were just determined for vitamin K4 can now be used in conjunction with previously published Abraham model correlations to predict the vitamin's molar solubility in more than 100 different dry organic mono-solvents [23][24][25][26][27]49] and in more than 90 different ionic liquids [62], and to predict practical partition coefficients for many different biphasic aqueous-organic solvent extraction systems [49,[69][70][71][72]. The Abraham model correlations have also been developed for predicting the vapor pressure [73], standard molar enthalpies of vaporization [74] and sublimation [75] of organic compounds at 298.15 K, enthalpies of solvation of organic compounds dissolved in both water [76] and in more than 30 organic solvents of varying polarity and hydrogen-bonding character [77][78][79][80], as There is very little published information regarding the physical, chemical, thermodynamic and pharmacokinetic properties of vitamin K4.…”

“…The Abraham model correlations have also been developed for predicting the vapor pressure [73], standard molar enthalpies of vaporization [74] and sublimation [75] of organic compounds at 298.15 K, enthalpies of solvation of organic compounds dissolved in both water [76] and in more than 30 organic solvents of varying polarity and hydrogen-bonding character [77][78][79][80], as There is very little published information regarding the physical, chemical, thermodynamic and pharmacokinetic properties of vitamin K4. The experiment-based solute descriptors that were just determined for vitamin K4 can now be used in conjunction with previously published Abraham model correlations to predict the vitamin's molar solubility in more than 100 different dry organic mono-solvents [23][24][25][26][27]49] and in more than 90 different ionic liquids [62], and to predict practical partition coefficients for many different biphasic aqueous-organic solvent extraction systems [49,[69][70][71][72]. The Abraham model correlations have also been developed for predicting the vapor pressure [73], standard molar enthalpies of vaporization [74] and sublimation [75] of organic compounds at 298.15 K, enthalpies of solvation of organic compounds dissolved in both water [76] and in more than 30 organic solvents of varying polarity and hydrogen-bonding character [77][78][79][80], as well as a compound's blood-to-body fluid/tissue and air-to-body fluid/partition coefficients at 310 K [30][31][32][36][37][38]81,…”

Abraham Solvation Parameter Model: Calculation of L Solute Descriptors for Large C11 to C42 Methylated Alkanes from Measured Gas–Liquid Chromatographic Retention Data

“…describes solute transfer into a condensed phase from the gas phase. Specific properties that have been successfully described include partition coefficients [20][21][22], molar solubility ratios [19,23,24], aquatic toxicities [25][26][27], nasal pungencies [28], gas-liquid chromatographic and HPLC retention data [18,[29][30][31][32][33], Draize scores and eye irritation thresholds [34,35], human and rat intestinal adsorption data [36,37], human skin permeability [38,39], infinite dilution activity coefficients [40,41], molar enthalpies of solvation [42][43][44], standard molar vaporization [45] and sublimation [46] at 298 K, vapor pressures [47], and limiting diffusion coefficients [48,49]. Unlike many of the QSPRs that have been proposed in the published chemical and engineering literature, Equations ( 1) and ( 2) are based upon a fundamental understanding of how molecules interact in solution.…”

“…To aid in future endeavors, we have recently reported solute descriptors for an additional 174 monomethyl branched alkanes [63], for an additional 127 C 9 -C 26 mono-alkyl alkanes and polymethyl alkanes [64], for an additional 33 linear C 7 -C 14 alkynes [65], and for several important active pharmaceutical ingredients and intermediates [23,[66][67][68]. Abraham model correlations have also been recently determined for two practical partitioning systems, water-methyl ethyl ketone (MEK) [21] and water-methyl isobutyl ketone (MIBK) [22], and for solute transfer into isopropyl acetate [69], anisole [70] and cyclohexanol [71]. In the current communication we have calculated Abraham model L solute descriptor values for an additional 149 C 11 to C 44 methylated alkanes from measured gas-liquid chromatographic retention data gathered from a compilation by Katritzky and coworkers [72].…”