Prediction on Critical Micelle Concentration of Nonionic Surfactants in Aqueous Solution: Quantitative Structure-Property Relationship Approach

✍ Scribed by Zheng-Wu Wang; Dong-Yang Huang; Su-Ping Gong; Gan-Zuo Li

• Publisher: John Wiley and Sons
• Year: 2010
• Tongue: English
• Weight: 569 KB
• Volume: 21
• Category: Article
• ISSN: 0256-7660
• DOI: 10.1002/cjoc.20030211212

✦ Synopsis

In order to predict the critical micelle concentration (cmc) of nonionic surfactants in aqueous solution, a quantitative struetureproperty relationship (QSPR) was found for 77 nonionic surfactants belonging to eight series. The best-regressed model contained four quantum-chemical descriptors, the heat of formation (AH), the molecular dipole moment ( D ), the energy of the lowest unoccupied molecular orbital ( ELUMo) and the energy of the highest occupied molecular orbital ( E n o ~o ) of the surfactant molecule; two constitutional descriptors, the molecular weight of surfactant ( M ) and the number of oxygen and nitrogen atoms ( n O N ) of the hydrophic fragment of surfactant molecule ; and one topological descriptor, the Kier & H a l l index of zero order ( K H O ) of the hydrophobic fragment of the surfactant. The established general QSPR between Ig(cmc) and the descriptors produced a relevant coefficient of multiple determination: R2 = 0.986. When cross t e r n were considered, the corresponding best model contained five descriptors ELUMO. D , K H O , M and a cross term noN*KHO, which also produced the same &icient as the seven-parameter model.