Sökning: "prediction of solubility"

Visar resultat 1 - 5 av 25 avhandlingar innehållade orden prediction of solubility.

  1. 1. Computational Analysis of Aqueous Drug Solubility – Influence of the Solid State

    Författare :Carola Wassvik; Per Artursson; Anders G Holmén; Valentino J. Stella; Uppsala universitet; []
    Nyckelord :Pharmaceutics; intrinsic solubility; solubility prediction; drug solubility; solid state; melting point; enthalpy of melting; entropy of melting; solvation; free energy of hydration; QSPR; multivariate analysis; PCA; PLS; Galenisk farmaci;

    Sammanfattning : Aqueous solubility is a key parameter influencing the bioavailability of drugs and drug candidates. In this thesis computational models for the prediction of aqueous drug solubility were explored. LÄS MER

  3. 2. Solubility and polymorphism of molecular compounds

    Författare :Sandra Gracin; Åke C. Rasmuson; David J. W. Grant; KTH; []
    Nyckelord :TEKNIK OCH TEKNOLOGIER; ENGINEERING AND TECHNOLOGY; Chemical engineering; solubility; prediction of solubility; UNIFAC; activity coefficients; activity of the solid phase; polymorphism; controlled crystallization; sonication.; Kemiteknik; Chemical engineering; Kemiteknik;

    Sammanfattning : This thesis deals with the controlled crystallization of small organic molecules and is focused on solubility and polymorphism. The solubility was determined for phenylacetic acid, p-hydroxyphenylacetic acid, p-aminophenylacetic acid, p-hydroxybenzoic acid and ibuprofen in both water and in a range of organic solvents. LÄS MER

  4. 3. Improved Molecular Understanding of Lipid-Based Formulations : for Enabling Oral Delivery of Poorly Water-Soluble Drugs

    Författare :Linda C. Alskär; Christel Bergström; Brendan Griffin; Uppsala universitet; []
    Nyckelord :MEDICIN OCH HÄLSOVETENSKAP; MEDICAL AND HEALTH SCIENCES; lipid-based formulation; poorly water-soluble drug; solubility prediction; molecular properties; lipid digestion; precipitation; solid state; intestinal solubilization; in vitro in vivo correlation IVIVC ; coadministration; Farmaceutisk vetenskap; Pharmaceutical Science;

    Sammanfattning : The majority of emerging drug candidates are not suited for conventional oral dosage forms, as they do not dissolve in the aqueous environment of the gastrointestinal (GI) tract. Consequently, a large number of enabling formulation strategies have emerged. LÄS MER

  5. 4. Structural, Kinetic and Thermodynamic Aspects of the Crystal Polymorphism of Substituted Monocyclic Aromatic Compounds

    Författare :Michael Svärd; Åke Rasmuson; Hugo Meekes; KTH; []
    Nyckelord :TEKNIK OCH TEKNOLOGIER; ENGINEERING AND TECHNOLOGY; Polymorphism; crystallization; thermodynamics; kinetics; nucleation; crystallography; solubility; phase equilibria; polymorphic transformation; solution history; metastable zone; classical theory of nucleation; two-step theory of nucleation; cluster; crystal structure prediction; lattice energy; molecular mechanics; force field; electrostatic potential; potential energy hypersurface; m-aminobenzoic acid; m-hydroxybenzoic acid; Chemical engineering; Kemiteknik;

    Sammanfattning : This work concerns the interrelationship between thermodynamic, kinetic and structural aspects of crystal polymorphism. It is both experimental and theoretical, and limited with respect to compounds to substituted monocyclic aromatics. LÄS MER

  7. 5. Computational and Experimental Models for the Prediction of Intestinal Drug Solubility and Absorption

    Författare :Christel A. S. Bergström; Per Artursson; Han van de Waterbeemd; Uppsala universitet; []
    Nyckelord :MEDICIN OCH HÄLSOVETENSKAP; MEDICAL AND HEALTH SCIENCES; Pharmaceutics; aqueous drug solubility; melting point; intestinal drug permeability; pH-dependent solubility; multivariate data analysis; molecular descriptors; molecular surface area; in silico modeling; drug absorption; Galenisk farmaci; Pharmaceutics; Galenisk farmaci;

    Sammanfattning : New effective experimental techniques in medicinal chemistry and pharmacology have resulted in a vast increase in the number of pharmacologically interesting compounds. However, the number of new drugs undergoing clinical trial has not augmented at the same pace, which in part has been attributed to poor absorption of the compounds. LÄS MER