European Journal of Chemistry

New chemometric strategies in the spectrophotometric determination of pKa



Main Article Content

Judith Amador-Hernandez
Alberto Rojas-Hernandez
Edith Madai Colunga-Urbina
Iliana Margarita De La Garza-Rodriguez
Miguel Velazquez-Manzanares
Luis Felipe Medina-Vallejo

Abstract

In this work, principal component regression and partial least squares regression were used for the estimation of acid dissociation constants through UV-Vis spectrophotometric measurements, considering five well-known acid-base indicators as well as two herbicides as analytes. In each case, an acid-base titration was carried out. Then, the multivariate calibration model was constructed with a few absorption spectra of the series at extreme pH values, to which values of the dissociation fraction (α) of 1 or 0 were assigned, in the case of HA or Aspecies. After that, the prediction step consisted in the estimation of α for the rest of the series. Then, distribution diagrams were built up with α vs pH, to find α = 0.5 where pH = pKa. The results were compared with those obtained through multivariate curve resolution-alternating least squares and program stability quotients from absorbance data (SQUAD), which showed an excellent correspondence.


icon graph This Abstract was viewed 2691 times | icon graph Article PDF downloaded 1127 times

How to Cite
(1)
Amador-Hernandez, J.; Rojas-Hernandez, A.; Colunga-Urbina, E. M.; De La Garza-Rodriguez, I. M.; Velazquez-Manzanares, M.; Medina-Vallejo, L. F. New Chemometric Strategies in the Spectrophotometric Determination of PKa. Eur. J. Chem. 2014, 5, 1-5.

Article Details

Author Biography

Iliana Margarita De La Garza-Rodriguez, Facultad de Ciencias Químicas, Universidad Autónoma de Coahuila, Blvd. V. Carranza s/n, 25280 Saltillo, Coahuila, México


Share
Crossref - Scopus - Google - European PMC
References

[1]. Narasimham, L.; Barhate, V. D. Eur. J. Chem. 2011, 2, 36-46.
http://dx.doi.org/10.5155/eurjchem.2.1.36-46.371

[2]. Nuryanti S.; Matsjeh S.; Anwar, C.; Raharjo, T. J.; Hamzah, B. Eur. J. Chem. 2013, 4, 20-24.
http://dx.doi.org/10.5155/eurjchem.4.1.20-24.620

[3]. Kręzel, W.; Szczepanik, W.; Swiątek, M.; Jezowska-Bojczuk, M. Bioorg. Med. Chem. 2004, 12, 4075-4080.
http://dx.doi.org/10.1016/j.bmc.2004.05.029

[4]. De Oliveira, H. P. Microchem. J. 2008, 88, 32-37.
http://dx.doi.org/10.1016/j.microc.2007.09.002

[5]. Ehala, S.; Grishina, A. A.; Sheshenev, A. E.; Lyapkalo, I. M.; Kasicka, V. J. Chromatogr. A 2010, 1217, 8048-8053.
http://dx.doi.org/10.1016/j.chroma.2010.08.077

[6]. Shi, B.; Qi, D. J. Chromatogr. A 2012, 1231, 73-76.
http://dx.doi.org/10.1016/j.chroma.2012.01.090

[7]. Argemi, A.; Saurina, J. J. Pharmaceut. Biomed. 2007, 44, 859-866.
http://dx.doi.org/10.1016/j.jpba.2007.03.028

[8]. Li, W.; Xian-Fa, S.; Zhong-Liang, Z. Spectrochim. Acta A 2007, 67, 789-792.
http://dx.doi.org/10.1016/j.saa.2006.08.034

[9]. Alizadeh, K., Ghiasvand, A. R.; Borzoei, M.; Zohrevand, S.; Rezaei, B.; Hashemi, P.; Shamsipur, M.; Maddah, B.; Morsali, A.; Akhbari, K.; Yavari, I. J. Mol. Liq. 2009, 149, 60-65.
http://dx.doi.org/10.1016/j.molliq.2009.08.007

[10]. Batistela, V. G.; Silva Pellosi, D.; Dutra de Souza, F.; Ferreira da Costa, W.; De Oliveira Santin, S. M.; De Souza, V. R.; Caetano, W.; De Oliveira, H. P. M.; Spacino Scarminio, I.; Hioka, N. Spectrochim. Acta A 2011, 79, 889-897.
http://dx.doi.org/10.1016/j.saa.2011.03.027

[11]. Garrido, M.; Rius, F. X.; Larrechi, M. S. Anal. Bioanal. Chem. 2008, 390, 2059-2066.
http://dx.doi.org/10.1007/s00216-008-1955-6

[12]. Gargallo, R.; Eritja, R.; Kudrev, A. G. Chemometr. Intell. Lab. 2013, 122, 78-83.

[13]. Leggett, D. J.; McBryde, W. E. A. Anal. Chem. 1975, 47, 1065-1070.
http://dx.doi.org/10.1021/ac60357a046

[14]. Leggett, D. J. (ed.). Computational Methods for the Determination of Formation Constants. Chapter 6. Plenum Press, New York, 1985.
http://dx.doi.org/10.1007/978-1-4684-4934-1

[15]. Meloun, M.; Ferenikova, Z.; Malkova, H.; Pekarek, T. Cent. Eur. J. Chem. 2012, 10, 338-353.
http://dx.doi.org/10.2478/s11532-011-0150-3

[16]. Gomez-Zaleta, B.; Ramirez-Silva, M. T.; Gutierrez, A.; Gonzalez-Vergara, E.; Güizado-Rodríguez, M.; Rojas-Hernandez, A. Spectrochim. Acta A 2006, 64, 1002-1009.
http://dx.doi.org/10.1016/j.saa.2005.09.009

[17]. Gemperline, P. (ed.). Practical Guide to Chemometrics. CRC Press, 2006.
http://dx.doi.org/10.1201/9781420018301

[18]. Jollife, I. T. Principal Component Analysis, second edition, Springer-Verlag, 2002.

[19]. Naes, T.; Isaksson, T.; Fearn, T.; Davies, T. A User-Friendly Guide to Multivariate Calibration and Classification, NIR Publications, 2002.

[20]. Haaland, D. M.; Thomas, E. V. Anal. Chem. 1988, 60, 1193-1202.
http://dx.doi.org/10.1021/ac00162a020

[21]. Sabnis, R. W. Handbook of Acid-Base Indicators, CRC Press, 2008.

[22]. Jeffery, G. H.; Bassett, J.; Mendham, J.; Denney, R. C. Vogel's Textbook of Quantitative Chemical Analysis, fifth edition, Longman Scientific & Technical, 1989.

Supporting Agencies

Secretaría de Educación Pública (Project PIFI 2012) (Mexico) and Consejo Nacional de Ciencia y Tecnología (Project CB-2010/152918) (Mexico))
Most read articles by the same author(s)
TrendMD

Dimensions - Altmetric - scite_ - PlumX

Downloads and views

Downloads

Download data is not yet available.

Metrics

Metrics Loading ...
License Terms

License Terms

by-nc

Copyright © 2024 by Authors. This work is published and licensed by Atlanta Publishing House LLC, Atlanta, GA, USA. The full terms of this license are available at https://www.eurjchem.com/index.php/eurjchem/terms and incorporate the Creative Commons Attribution-Non Commercial (CC BY NC) (International, v4.0) License (http://creativecommons.org/licenses/by-nc/4.0). By accessing the work, you hereby accept the Terms. This is an open access article distributed under the terms and conditions of the CC BY NC License, which permits unrestricted non-commercial use, distribution, and reproduction in any medium, provided the original work is properly cited without any further permission from Atlanta Publishing House LLC (European Journal of Chemistry). No use, distribution, or reproduction is permitted which does not comply with these terms. Permissions for commercial use of this work beyond the scope of the License (https://www.eurjchem.com/index.php/eurjchem/terms) are administered by Atlanta Publishing House LLC (European Journal of Chemistry).