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    Correlation and prediction of small to large sized pharmaceuticals solubility, and crystallization in binary and ternary mixed solvents using the UNIQUAC-SAC model

    , Article Fluid Phase Equilibria ; Volume 519 , 2020 Yousefi Seyf, J ; Asgari, M ; Sharif University of Technology
    Elsevier B.V  2020
    Abstract
    The recently reported UNIversal QUAsiChemical Segment Activity coefficient (UNIQUAC-SAC) model [developed by Haghtalab and Yousefi Seyf Ind. Eng. Chem. Res. 2015, 54, 8611] provides a practical thermodynamic framework to be used in VLE, LLE, and SLE calculations. The UNIQUAC-SAC model has the advantage of being independent of area (q) and volume (r) structural parameters used in the combinatorial part. While the UNIFAC or UNIFAC-DMD could not apply to the 47% (44 of 94) of the studied molecules because of the undefined groups. Here, the numbers of solvents with identified segment numbers were extended from 82 to 130 with a slight refinement to the previous values. The model parameters... 

    Parametrization of PC-SAFT EoS for solvents reviewed for use in pharmaceutical process design: VLE, LLE, VLLE, and SLE Study

    , Article Industrial and Engineering Chemistry Research ; Volume 61, Issue 23 , 2022 , Pages 8252-8268 ; 08885885 (ISSN) Yousefi Seyf, J ; Asgari, M ; Sharif University of Technology
    American Chemical Society  2022
    Abstract
    The perturbed chain-statistical associating fluid theory equation of state (PC-SAFT EoS) is one of the state-of-the-art thermodynamic models used in the phase equilibrium calculation of associating mixtures, in particular, in the pharmaceutical industry. Accordingly, parametrization of the PC-SAFT EoS for approved solvents reviewed for use in pharmaceutical process design by the International Conference on Harmonization of Technical Requirements for Registration of Pharmaceuticals for Human Use (ICH) was done in the present study. First, the PeC-SAFT EoS model parameters for 41 pure solvents were regressed (of 62 solvents). The available high-quality binary vapor-liquid equilibrium (VLE)...