Abstract
Relationship for predicting Logcmc for cationic surfactants having chloride as counterion from only molecular connectivity indices was found. It is suggested that the index 0χν includes some information about hydrophobicity while indices 4χ pc and \({^{4}\chi^{\nu}_{pc}}\) include some information about hydrophilicity of the cationic surfactants studied. The structures of 23 compounds used for the correlation are quite diverse.
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Abbreviations
- QSPR:
-
Quantitative Structure—Property Relationship
- cmc :
-
Critical micelle concentration
- r :
-
Correlation coefficient
- F :
-
Fisher ratio value
- mχ:
-
Connectivity index m-th order
- mχν:
-
Valence connectivity index m-th order
- δ i :
-
Connectivity degree
- \({\delta_{i}^{\nu}}\) :
-
Valence connectivity degree
- Z ν :
-
Number of valence electrons
- Z :
-
Total number of electrons in the i-th atom
- h :
-
Number of hydrogen atoms
References
Klevens H.B.: J. Am. Oil Chem. Soc. 30, 74–80 (1953)
Huibers P.D.T., Lobanov V.S., Katritzky A.R., Shah D.O., Karelson M.: Langmuir 12, 1462–1470 (1996)
Wang Z., Li G., Zhang X., Wang R., Lou A.: Colloids Surf. A 197, 37–45 (2002)
Yuan S., Cai Z., Xu G., Jiang Y.: Colloid Polym Sci. 280, 630–636 (2002)
Saunders R.A., Platts J.A.: J. Phys. Org. Chem. 17, 431–438 (2004)
Huibers P.D.T., Lobanov V.S., Katritzky A.R., Shah D.O., Karelson M.: J. Colloid Interface Sci. 187, 113–120 (1997)
Yuan S., Cai Z., Xu G., Jiang Y.: J. Dispers. Sci. Technol. 23, 465–472 (2002)
Jalali-Heravi M., Konouz E.: J. Surfact. Deterg. 3, 47–52 (2000)
Jalali-Heravi M., Konouz E.: J. Surfact. Deterg. 6, 25–30 (2003)
Anoune N., Nouiri M., Berrah Y., Gauvrit J.Y., Lanteri P.: J. Surfact. Deterg. 5, 45–53 (2002)
Kier L.B., Hall L.H.: Molecular Connectivity in Structure. Activity Analysis Research Studies Press LTD, Letchworth (1986)
Mozrzymas A., Różycka-Roszak B.: Combinatorial Chemistry & High Throughput Screening 13, 39–44 (2010)
Rosen M.J.: Surfactants and Interfacial Phenomena. Wiley, New York (1978)
Różycka-Roszak B.: J. Colloid Interface Sci. 140, 538–540 (1990)
Kopecky F., Fazekas T., Kopecka B., Kaclik P.: Acta Facult. Pharm. Univ. Comenianae 54, 84–94 (2007)
de Lisi R., Fisicaro E., Milioto S.: J. Solution Chem. 17, 1015–1041 (1988)
Różycka-Roszak B., Misiak P., Woźniak E., Mozrzymas A., Dega-Szafran Z.: Colloids Surf. A 318, 301–306 (2008)
de Lisi R., Fisicaro E., Milioto S., Pelizzetti E., Savarino P.: J. Solution Chem. 19, 247–270 (1990)
StatSoft, Inc. (2008). STATISTICA (data analysis software system), version 8.0. www.statsoft.com
J. Łuczyński, E. Woźniak, S. Witek, B. Różycka-Roszak, The synthesis of N-methyl quaternary derivatives of 2-dimethylaminoethyl laurate and their micellization process, in Surfactants and Disperse Systems in Theory and Practice, Scientific Papers of the Institute of Organic and Polymer Technology of the Wrocław University of Technology, vol. 48, Wrocław, 2000, pp. 113–116
Magdassi S., Shani A.: JAOCS 67, 605–606 (1990)
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Open Access This is an open access article distributed under the terms of the Creative Commons Attribution Noncommercial License (https://creativecommons.org/licenses/by-nc/2.0), which permits any noncommercial use, distribution, and reproduction in any medium, provided the original author(s) and source are credited.
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Mozrzymas, A., Różycka-Roszak, B. Prediction of critical micelle concentration of cationic surfactants using connectivity indices. J Math Chem 49, 276–289 (2011). https://doi.org/10.1007/s10910-010-9738-7
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DOI: https://doi.org/10.1007/s10910-010-9738-7