Solubility Modeling with a Nonrandom Two-Liquid Segment Activity Coefficient Model

Abstract

A segment contribution activity coefficient model, derived from the polymer nonrandom two-liquid model, is proposed for fast, qualitative estimation of the solubilities of organic nonelectrolytes in common solvents. Conceptually, the approach suggests that one account for the liquid nonideality of mixtures of complex pharmaceutical molecules and small solvent molecules in terms of interactions between three pairwise interacting conceptual segments: hydrophobic segment, hydrophilic segment, and polar segment. In practice, these conceptual segments become the molecular descriptors used to represent the molecular surface characteristics of each solute and solvent molecule. The treatment results in component-specific molecular parameters: hydrophobicity X, polarity Y, and hydrophilicity Z. Once the molecular parameters are identified from experimental data for common solvents and solute molecules, the model offers a simple and practical thermodynamic framework to estimate solubilities and to perform other phase equilibrium calculations in support of pharmaceutical process design.

Fully compositional multi-scale reservoir simulation of various CO 2 sequestration mechanisms

“…] and are not directly applicable to aqueous electrolyte system. However, thermodynamic models have also been developed for electrolyte solutions (see Prausnitz, et al 1999) including Pitzer equations (Pitzer, 1977), the electrolyte NRTL equation (Chen & Song, 2005), the electrolyte Predictive SRK (ePSRK) equation (Kiepe et al, 2005), the GHC equation , the eCPA equation (MoriboMogensen et al, 2015), and variants of Statistical Associating Fluid Theory or SAFT (Chapman et al, 1990). Unfortunately, many of the rigorous EoS models such as the recent modifications for the activity coefficient part of the ePSRK model, LIQUAC/LIFAC, by Mohs and Gmehling (2013) mention salt precipitation but present no results illustrating capabilities and do not consider simultaneous homogeneous chemical reaction.…”

Evaluation of the Effect of the Solubility Model on Antisolvent Crystallization Optimization

“…The next solubility model considered is the NRTL-SAC model (Chen et al, 2004(Chen et al, , 2006. The NRTL-SAC model is a NRTL activity coefficient model that has been modified using segment theory (Chen et al, 2004(Chen et al, , 2006.…”

“…The NRTL-SAC model is a NRTL activity coefficient model that has been modified using segment theory (Chen et al, 2004(Chen et al, , 2006. The last predictive solubility model considered is the Jouyban-Acree model (Jouyban et al, 2006).…”

Applied thermodynamics in chemical technology: current practice and future challenges

“…The hybrid data-estimation method proposed by Chen and Song [47] is highlighted in this section because it has innovative features that will lead to improvements in the solvent selection process.…”