Quantitative structure-activity relationships lipophilicity descriptor

Pyka and Dolowy published manuscripts which concern investigations of chromatographic separations by use of TLC, lipophilicity and application of structural descriptors in quantitative structure-activity relationships (QSAR), quantitative structure-property relationships (QSPR), and quantitative structure-retention relationships (QSRR) analysis of selected bile acids [C, GC, GDC, CDC, DC, LC, and glycolithochohc acid (GLC)]. " In this entry, the most important results of these investigations will be presented and discussed. [Pg.174]

The use of the structural descriptors to predict lipophilicity of the organic compounds, including drugs, is defined as quantitative structure-activity relationships (QSAR). Lipophilicity parameters obtained using RP-HPTLC for many groups of organic compounds were correlated with the different structural descriptors. [Pg.2346]

Chemical reactivity and biological activity can be related to molecular structure and physicochemical properties. QSAR models can be established among hydrophobic-lipophilic, electronic, and steric properties, between quantum-mechanics-related parameters and toxicity and between environmental fate parameters such as sorption and tendency for bioaccumulation. The main objective of a QSAR study is to develop quantitative relationships between given properties of a set of chemicals and their molecular descriptors. To develop a valid QSAR model, the following steps are essential ... [Pg.134]