Change search
CiteExportLink to record
Permanent link

Direct link
Cite
Citation style
  • apa
  • harvard1
  • ieee
  • modern-language-association-8th-edition
  • vancouver
  • Other style
More styles
Language
  • de-DE
  • en-GB
  • en-US
  • fi-FI
  • nn-NO
  • nn-NB
  • sv-SE
  • Other locale
More languages
Output format
  • html
  • text
  • asciidoc
  • rtf
Calculations of the cavitation volumes and partial molar volumes of drugs in water
KTH, School of Biotechnology (BIO), Theoretical Chemistry.
(English)Manuscript (preprint) (Other academic)
National Category
Chemical Engineering
Identifiers
URN: urn:nbn:se:kth:diva-7180OAI: oai:DiVA.org:kth-7180DiVA: diva2:12110
Note
QC 20100630Available from: 2007-05-25 Created: 2007-05-25 Last updated: 2010-06-30Bibliographically approved
In thesis
1. Microscopic Interpretations of Drug Solubility
Open this publication in new window or tab >>Microscopic Interpretations of Drug Solubility
2007 (English)Doctoral thesis, comprehensive summary (Other scientific)
Place, publisher, year, edition, pages
Stockholm: KTH, 2007. x, 48 p.
Series
Trita-BIO-Report, ISSN 1654-2312 ; 2007:7
Keyword
pharmaceutical chemistry, physical chemistry, molecular physics, computer science
National Category
Chemical Engineering
Identifiers
urn:nbn:se:kth:diva-4393 (URN)978-91-7178-691-3 (ISBN)
Public defence
2007-05-29, FA 32, AlbaNova, Stockholm, 10:00
Opponent
Supervisors
Note
QC 20100630Available from: 2007-05-25 Created: 2007-05-25 Last updated: 2010-06-30Bibliographically approved
2. Microscopic views of drug solubility
Open this publication in new window or tab >>Microscopic views of drug solubility
2006 (English)Licentiate thesis, comprehensive summary (Other scientific)
Abstract [en]

The development of computational models for predicting drug solubility has increased drastically during the last decades. Nevertheless these models still have diffculties to estimate the aqueous solubility as accurate as desired. In this thesis di erent aspects that are known to have a large impact on the aqueous solubility of a molecule have been studied in detail using various theoretical methods with intension to provide microscopic view on drug solubility. The rst aspect studied is the hydrogen bond energies. Eight drug molecules have been calculated using density functional theory and the validity of additive model that has often been used in solubility models is examined. The impact of hydrogen bonds in Infrared and Raman spectra of three commonly used drug molecules has also been demonstrated. The calculated spectra are found to be in good agreement with the experimental data. Another aspect that is important in solubility models is the volume that a molecule occupies when it is dissolved in water. The volume term and its impact on the solvation energy has therefore also been calculated using three di erent methods. It was shown that the calculated volume di ered signi cantly dependent on which method that had been used, especially for larger molecules.

Most of the solubility models assume the solute molecule to be in the bulk of the solvent. The molecular behavior at the water/gas interface has been investigated to see how it di ers from bulk. It was seen that the concentration close to the interface was almost three times higher than in the bulk. The increase in concentration close to the surface depends on the larger gap between the interface energy and the gas phase energy than between the bulk energy and the gas phase energy.

Place, publisher, year, edition, pages
Stockholm: KTH, 2006. 43 p.
National Category
Industrial Biotechnology
Identifiers
urn:nbn:se:kth:diva-3940 (URN)91-7178-312-1 (ISBN)
Presentation
2006-05-03, 00:00
Note
QC 20101109Available from: 2006-05-09 Created: 2006-05-09 Last updated: 2010-11-09Bibliographically approved

Open Access in DiVA

No full text

Search in DiVA

By author/editor
Bondesson, Laban
By organisation
Theoretical Chemistry
Chemical Engineering

Search outside of DiVA

GoogleGoogle Scholar

urn-nbn

Altmetric score

urn-nbn
Total: 61 hits
CiteExportLink to record
Permanent link

Direct link
Cite
Citation style
  • apa
  • harvard1
  • ieee
  • modern-language-association-8th-edition
  • vancouver
  • Other style
More styles
Language
  • de-DE
  • en-GB
  • en-US
  • fi-FI
  • nn-NO
  • nn-NB
  • sv-SE
  • Other locale
More languages
Output format
  • html
  • text
  • asciidoc
  • rtf