Application of QSAR analysis in cosmetology. Part I
Dorota Kusztal, Piotr Włodno
Zakład Chemii Analitycznej Katedra Chemii Medycznej Uniwersytetu Medycznego w Łodzi
Introduction. In the studies on percutaneous permeability, there are, however, numerous limitations associated with a restricted access to human skin, ethical principles of using animals for such research, as well as a high cost of membranes imitating human skin. Therefore, researchers have been looking for methods such as QSAR that will reduce or eliminate these problems.
Aim. The aim of the study was to calculate the above mentioned parameters for a selected group of 48 compounds, in which the representatives of the most essential structures of biologically active substances would be found, since relative lipophilicity can be quite easily predicted in groups of similarly structured derivatives.
Methods. Four semiempirical calculating methods - AM1, INDO, PM3, ZINDO, of all available in the programme, were used in this thesis.
Results. Determined correlations and calculations allow us to draw a conclusion that the studied physicochemical parameters may be descriptors of lipophilicity in the percutaneous absorption analysis.
Key words: lipophilicity, logP, QSAR