（2009）QSPR study of the first and second critical micelle concentrations of cationic surfacants.pdfVIP

Computers and Chemical Engineering 33 (2009) 321–332 Contents lists available at ScienceDirect Computers and Chemical Engineering j o u rn al h omepage: w w w. elsev /locate/compchemeng QSPR study of the first and second critical micelle concentrations of cationic surfactants Alan R. Katritzky a,∗ , Liliana M. Pacureanu a , Svetoslav H. Slavov a,d , Dimitar A. Dobchev a,c,d , Dinesh O. Shah b , Mati Karelson c,d a Center for Heterocyclic Compounds, Department of Chemistry, University of Florida, Gainesville, FL 32611, USA b Department of Chemical Engineering, Center for Surface Science Engineering, Gainesville, FL 32611, USA c Institute of Chemistry, Tallinn University of Technology, Ehitajate tee 5, Tallinn 19086, Estonia d Chemistry Department, University of Tartu, 2 Jakobi Street, Tartu 51014, Estonia a r t i c l e i n f o a b s t r a c t Article history: Linear and nonlinear predictive models are derived for 50 ammonium and quaternary pyridinium cationic Received 8 May 2008 surfactants. Multilinear models were developed for both the first and second critical micelle concen- Received in revised form 12 August 2008 trations (CMCs). Additionally, a general ANN model was deduced for the first CMC of all 50 cationic Accepted 20 September 2008 surfactants. Most of the descriptors in these models are related to the size and charge of the hydrophobic Available online 4 October 2008 tail and to the size of the head. The multilinear model for the second CMC was more closely related to the