Abstract
Critical Micelle Concentration is a fundamental property on studying behaviour of surfactants. In general terms it depends on temperature, pressure and on the existence and concentration of other surface-active substances and electrolytes. In this work it is presented a model based on Artificial Neural Networks to obtain predictive values of Critical Micelle Concentration (CMC) of some non-ionic surfactants. ANN model works using topological descriptors of the molecules involved together with already known CMC values and provides predictive values for new cases. It is proposed a specific architecture for ANN consisting of an input layer with seven neurons, one intermediate layer with fourteen neurons and one neuron in the output layer. This ANN model seems to be a good method for forecast CMC.
Kurzfassung
Die kritische Mizellbildungskonzentration ist eine wichtige Eigenschaft bei der Untersuchung des Tensidverhaltens. Sie hängt grundsätzlich von der Temperatur, dem Druck und von der Anwesenheit und Konzentration anderer grenzflächenaktiver Substanzen und Elektrolyte ab. In dieser Arbeit wird ein Modell vorgestellt, das auf künstlichen neuronalen Netzwerken (ANN) beruht und zur Vorhersage von kritischen Mizellbildungskonzentrationen (CMC) einiger nichtionischer Tenside verwendet wird. Das ANN arbeitet mit topologischen Deskriptoren der Moleküle und bereits bekannten CMC-Werten und sagt so Werte für neue Fälle voraus. Es wird eine spezielle Bauweise des ANN vorgeschlagen, die aus einer Eingangslage mit sieben Neutronen einer Zwischenschicht mit vierzehn Neuronen und einer Abschlusslage mit einem Neutron besteht. Dieses ANN-Modell scheint ein gutes Verfahren zu sein, um die CMC vorauszusagen.
References
1 Burwell, R. L.: Pure Appl. Chem.46 (1976) 71. Search in Google Scholar
2 Domínguez, A., Fernández, A., González, N., Iglesias, E. and Montenegro, L.: J. Chem. Educ.74 (1997) 1227. Search in Google Scholar
3 IUPAC, Compendium of Chemical Terminology-The Gold Book. Electronic version. Search in Google Scholar
4 Salager, J. J. and Fernandez, A.: Surfactantes, Cuaderno FIRP S301-PP, Universidad de los Andes, Venezuela, 2004. Search in Google Scholar
5 Patist, A., Kanicky, J. R., Shukla, P. K. and Shah, D. O.: J. Colloid Interf. Sci.245 (2002) 1. Search in Google Scholar
6 Patist, A., Oh, S. G., Leung, R. and Shah, D. O.: Colloid. Surface. A176 (2001) 3. Search in Google Scholar
7 Bedhar, B., Edwards, K., Almgren, M., Tormod, S. and Tuzar, Z., MakromolD.: Chem. Rapid Commun.9 (1988) 785. Search in Google Scholar
8 Goldmints, I., Holzwarth, J. F., Smith, K. A. and Hatton, T. A.: Langmuir13 (1997) 6130. Search in Google Scholar
9 Rassing, J., Sams, P. J. and Wyn-Jones, E.: J. Chem. Soc. Farad. T.2 (1974) 1247. Search in Google Scholar
10 Lang, J., Tondre, C., Zana, R., Bauer, R., Hoffmann, H. and Ulbricht, W.: J. Phys. Chem.79 (1975) 276.10.1063/1.2206178 Search in Google Scholar
11 Jalali-Heravi, M. and Konouz, E.: Quant. Struct. Act. Rel.19 (2000) 135. Search in Google Scholar
12 Ananthapadmanabhan, K. P., Goddard, E. D., Turro, N. J. and Kuo, P. L.: Langmuir1 (1985) 352. Search in Google Scholar
13 Eastoe, J., Dalton, J. S., Rogueda, P. G. A., Crooks, E. R., Pitt, A. R. and Simister, E. A.: J. Colloid Interf. Sci.188 (1997) 423. Search in Google Scholar
14 Bahadur, P., Dubin, P. and Kameshwer Rao, Y.: Langmuir11 (1995) 1951. Search in Google Scholar
15 Cantù, L., Corti, M., Degiorgio, V., Hoffmann, H. and Ulbricht, W.: J. Colloid Interf. Sci.116 (1987) 384. Search in Google Scholar
16 Reatto, L. and Tau, M.: Chem. Phys. Lett.108 (1984) 292. Search in Google Scholar
17 Puvvada, S. and Blankschtein, D.: J. Phys. Chem.96 (1992) 5579. Search in Google Scholar
18 Desplat, J. C. and Care, C. M.: Mol. Phys.87 (1996) 441. Search in Google Scholar
19 Shiloach, A. and Blankschtein, D.: Langmuir14 (1998) 1618. Search in Google Scholar
20 Fatemi, M. H., Konuze, E. and Jalali-Heravi, M.: Asian J. Chem.19 (2007) 2479. Search in Google Scholar
21 Rowley, H. A., Baluja, S. and Kanade, T.: IEEE T Pattern Anal.20 (1998) 23. Search in Google Scholar
22 Ukrainec, A. and Haykin, S.: A Mutual Information-Based Learning Strategy and Its Application to Radar. Fuzzy Logic and Neural Network Handbook. IEEE Press (1996). Search in Google Scholar
23 Au, W. W. L.: J. Acoustic Soc. Am.95 (1994) 2728. Search in Google Scholar
24 Silipo, R. and Marches, C.: IEEE Trans Signal Proc.46 (1998) 1417. Search in Google Scholar
25 Khan, J., Wei, J. S., Ringnér, M., Saal, L. H., Ladanyi, M., Westermann, F., Berthold, F., Schwab, M., Antonescu, C. R., Peterson, C. and Meltzer, P. S.: Nature Med.7 (2001), 673. Search in Google Scholar
26 Corrigan, B. W., Mayo, P. R. and Jamali, F.: Therap. Drug. Monit.19 (1997) 25. Search in Google Scholar
27 Sun, Y., Peng, Y., Chen, Y. and Shukla, A. J.: Adv. Drug. Deliver. Rev.55 (2003) 1201. Search in Google Scholar
28 Jones, C., Peterson, P. and Gautier, C.: J. Appl. Meteorol38 (1999) 1229. Search in Google Scholar
29 Astray, G., Rodríguez-Rajo, F. J., Ferreiro-Lage, J. A., Fernández-González, M., Jato, V. and Mejuto, J. C.: J. Environ. Monit.12 (2010) 2145. Search in Google Scholar
30 Castellano-Méndez, M., Aira, M. J., Iglesias, I., Jato, V. and González-Manteiga, W.: Int. J. Biomet.492 (2005) 310. Search in Google Scholar
31 Araujo, P., Astray, G., Ferrerio-Lage, J. A., Mejuto, J. C., Rodriguez-Suarez, J. C. and Soto, B.: J. Environ. Monit.13 (2011) 35. Search in Google Scholar
32 Fatemi, M. H., Jalali-Heravi, M. and KonuzeE.: Anal. Chim. Acta.486 (2003) 101. Search in Google Scholar
33 Araujo, P., Astray, G., Cid, A., Orosa, A., Moldes, O., Soto, B. and Rodríguez-Suarez, J. A.: Electron. J. Environ. Agric. Food. Chem.10 (2011) 1608. Search in Google Scholar
34 Masoum, S., Bouveresse, D. J.-R., Vercauteren, J., Jalali-Heravi, M. and Rutledge, D. N.: Anal. Chim. Acta.558 (2006) 144. Search in Google Scholar
35 Astray, G., Castillo, J. X., Ferreiro-Lage, J. A., Galvez, J. F. and Mejuto, J. C.: Cienc. Tecnol. Aliment.8 (2010) 79. Search in Google Scholar
36 Astray, G., Caderno, P. V., Ferreiro-Lage, J. A., Galvez, J. F. and Mejuto, J. C.: J. Chem. Eng. Data.55 (2010) 3542. Search in Google Scholar
37 Liu, W. and Cao, C.: Colloid. Polym. Sci.287 (2009) 811. Search in Google Scholar
38 Mattioni, B. E. and Jurs, P. C.: J. Chem. Inf. Comp. Sci.42 (2002) 232. Search in Google Scholar
39 Xi, C., Sztandera, L., and Cartwright, H. M.: Int. J. Intell. Syst.23 (2008) 22. Search in Google Scholar
40 Lisa, G., Curteanu, S., Lisa, C.: Environ. Eng. Manag. J.9 (2010) 483. Search in Google Scholar
41 Cid, A., Astray, G., Manso, J. A., Mejuto, J. C. and Moldes, O. A.: Tenside Surfact. Det.48 (2011) 477. Search in Google Scholar
42 Montoya, L.,Astray, G., Cid, A., Manso, J., Moldes, O. and Mejuto, J. C.: Tenside Surfact. Det.49 (2012) 316. Search in Google Scholar
43 Jalali-Heravi, M. and Kyani, A.: Chemosphere72 (2008) 733. Search in Google Scholar
44 Bhat, N. and McAvoy, T. J.: Comput. Chem. Eng.14 (1990) 573. Search in Google Scholar
45 Petritis, K., Kangas, L. J., Ferguson, P. L., Anderson, G. A., Paaa-Tolic, L., Lipton, M. S., Auberry, K. J., Strittmatter, E. F., Shen, Y., Zhao, R. and Smith, R. D.: Anal. Chem.75 (2003) 1039. Search in Google Scholar
46 Agatonovic-Kustrin, S., Zecevic, M., Zivanovic, L. and Tucker, I. G.: Anal. Chim. Acta.364 (1998) 265. Search in Google Scholar
47 Tetko, I. V., Tanchuk, V. Yu. and Villa, A. E. P.: J. Chem. Inf. Comp. Sci.41(2001) 1407. Search in Google Scholar
48 Ott, K.-H., Araníbar, N., Singh, B. and Stockton, G. W.: Phytochemistry62 (2003) 971. Search in Google Scholar
49 Dong, X., Wang, S., Sun, R. and Zhao, S.: Pet. Sci.7 (2010) 118. Search in Google Scholar
50 Long, J. R., Gregoriou, V. G., Gemperline, P. J.: Anal. Chem.62 (1990) 1791. Search in Google Scholar
51 Yu, X., Yi, B., Liu, F. and Wang, X.: React. Funct. Polym.68 (2008) 1557. Search in Google Scholar
52 Jalali-Heravi, M. and Fatemi, M. H.: Journal of Chromatography A915 (2001) 177. Search in Google Scholar
53 Petritis, K., Kangas, L. J., Ferguson, P. L., Anderson, G. A., Paaa-Tolic, L., Lipton, M. S., Auberry, K. J. and Smith, R. D.: Anal. Chem.75 (2003) 1039. Search in Google Scholar
54 Van Os, N. M., Haak, J. R. and Rupert, L. A. M.: Physico-Chemical Properties of Selected Anionic, Cationic and Nonionic Surfactants. Elsevier, Amsterdam (1993). Search in Google Scholar
55 Kemp, S. J., ZaradicP. and HansenF.: Ecological Modelling204 (2004) 326. Search in Google Scholar
© 2013, Carl Hanser Publisher, Munich