Pharmaceuticals Solubility Modelling with a UNIversal QUAsiChemical Segment Based Activity Coefficient Model
عنوان مقاله: Pharmaceuticals Solubility Modelling with a UNIversal QUAsiChemical Segment Based Activity Coefficient Model
شناسه ملی مقاله: ICHEC15_045
منتشر شده در پانزدهمین کنگره ملی مهندسی شیمی ایران در سال 1393
شناسه ملی مقاله: ICHEC15_045
منتشر شده در پانزدهمین کنگره ملی مهندسی شیمی ایران در سال 1393
مشخصات نویسندگان مقاله:
Ali Haghtalab - Department of Chemical Engineering, Tarbiat Modares University
Jaber Yousefi Seyf - Department of Chemical Engineering, Tarbiat Modares University
خلاصه مقاله:
Ali Haghtalab - Department of Chemical Engineering, Tarbiat Modares University
Jaber Yousefi Seyf - Department of Chemical Engineering, Tarbiat Modares University
A segmental contribution activity coefficient model, derived from the UNIversal QUAsichemical model, is proposed for fast, qualitative estimation of the solubility of organic nonelectrolytes in common solvents. Conceptually, the approach suggests that one account for the liquid nonidealityof 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 themolecular descriptors used to represent the molecular surface characteristics of each solute and solvent molecule. The treatment results in component-specific molecular parameters as hydrophobicity (X), polarity (Y), and hydrophobicity (Z). Once the molecular parameters are determined using the experimental data for common solvents and solute molecules, the model offers a simple and practical thermodynamic framework to estimate solubility of complex pharmaceutical in solvents and to perform the other phase equilibrium calculations in support ofpharmaceutical process design.
کلمات کلیدی: Pharmaceutical Solubility, UNIversal QUAsiChemical, Segment Based Activity Coefficient
صفحه اختصاصی مقاله و دریافت فایل کامل: https://civilica.com/doc/367941/