QSPR study of the first and second critical micelle concentrations of cationic surfactants

Linear and nonlinear predictive models are derived for 50 ammonium and quaternary pyridinium cationic surfactants. Multilinear models were developed for both the first and second critical micelle concentrations (CMCs). Additionally, a general ANN model was deduced for the first CMC of all 50 cationi...

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Bibliographic Details
Published in:Computers & chemical engineering 2009-01, Vol.33 (1), p.321-332
Main Authors: Katritzky, Alan R., Pacureanu, Liliana M., Slavov, Svetoslav H., Dobchev, Dimitar A., Shah, Dinesh O., Karelson, Mati
Format: Article
Language:English
Subjects:
ANN
BMLR
Cationic surfactants
CMC
Heuristic method
QSPR
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Summary:Linear and nonlinear predictive models are derived for 50 ammonium and quaternary pyridinium cationic surfactants. Multilinear models were developed for both the first and second critical micelle concentrations (CMCs). Additionally, a general ANN model was deduced for the first CMC of all 50 cationic surfactants. Most of the descriptors in these models are related to the size and charge of the hydrophobic tail and to the size of the head. The multilinear model for the second CMC was more closely related to the hydrophobic domain of the surfactant than that of the first CMC. The QSPR models (linear and nonlinear) for the first CMC in this work could provide useful predictions of the CMC of structurally similar cationic surfactants.
ISSN:0098-1354
1873-4375
DOI:10.1016/j.compchemeng.2008.09.011