QSPR with extended topochemical atom (ETA) indices, 3: Modeling of critical micelle concentration of cationic surfactants was written by Roy, Kunal;Kabir, Humayun. And the article was included in Chemical Engineering Science in 2012.Category: pyridine-derivatives This article mentions the following:
The ability of surfactant mols. to facilitate solubilization of essential chem. entities accounts for their wide application in the pharmaceutical industry. The solubilization ability begins at concentrations exceeding the critical micelle concentration (CMC) which in turn is influenced by the mol. structure of the surfactants. Here, attempts have been made to explore the essential mol. fragments determining CMC of cationic surfactants using in silico technique. Different classes of descriptors (ETA and non-ETA) were correlated with the CMC data of a series of cationic surfactants to develop predictive models. Models were developed using genetic function approximation technique and were extensively validated employing different validation statistics. Comparative anal. was performed between the best model developed using the ETA descriptors and that obtained with the non-ETA variables. The results revealed that the external predictive potential of the ETA model was superior to the non-ETA model. The results also indicated that the ETA model could efficiently determine the CMC profile of the untested mols. Finally, the two classes of descriptors were combined and the QSPR model thus obtained exhibited improved external predictive potential. The ETA descriptors implicated the importance of mol. size and their degree of unsaturation while the non-ETA descriptors signified impact of the bond order and the number of fragments bearing hydrogen atoms attached to carbon atoms with variable hybridization. Thus, addition of ETA descriptors improved the model quality extensively identifying essential mol. fragments contributing to their CMC profile and can be comprehensively utilized for property prediction of new cationic surfactants. In the experiment, the researchers used many compounds, for example, 1-Dodecylpyridin-1-ium bromide (cas: 104-73-4Category: pyridine-derivatives).
1-Dodecylpyridin-1-ium bromide (cas: 104-73-4) belongs to pyridine derivatives. Pyridine has a dipole moment and a weaker resonant stabilization than benzene (resonance energy 117 kJ·mol−1 in pyridine vs. 150 kJ·mol−1 in benzene). Pyridine, its benzo and pyridine-based compounds play diverse roles in organic chemistry. Pyridine-based materials are valued for their optical and physical properties as well as their medical potential. Category: pyridine-derivatives