Search for dissertations about: "solubility prediction"

Showing result 1 - 5 of 24 swedish dissertations containing the words solubility prediction.

  1. 1. Solubility and polymorphism of molecular compounds

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

    Abstract : 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. READ MORE

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

    Author : Carola Wassvik; Per Artursson; Anders G Holmén; Valentino J. Stella; Uppsala universitet; []
    Keywords : 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;

    Abstract : 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. READ MORE

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

    Author : Christel A. S. Bergström; Per Artursson; Han van de Waterbeemd; Uppsala universitet; []
    Keywords : MEDICAL AND HEALTH SCIENCES; MEDICIN OCH HÄLSOVETENSKAP; 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;

    Abstract : 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. READ MORE

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

    Author : Michael Svärd; Åke Rasmuson; Hugo Meekes; KTH; []
    Keywords : ENGINEERING AND TECHNOLOGY; TEKNIK OCH TEKNOLOGIER; 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;

    Abstract : 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. READ MORE

  5. 5. Crystal Polymorphism of Substituted Monocyclic Aromatics

    Author : Michael Svärd; Åke C Rasmuson; Per Svensson; Tore Brínck; KTH; []
    Keywords : ENGINEERING AND TECHNOLOGY; TEKNIK OCH TEKNOLOGIER; Crystallization; polymorphism; thermodynamics; kinetics; solubility; nucleation; crystal structure prediction; lattice energy; enthalpy; entropy; molecular mechanics; quantum mechanics; electrostatic potential; force field; Chemical engineering; Kemiteknik;

    Abstract : .... READ MORE