European Journal of Chemistry 2014, 5(1), 1-5. doi:10.5155/eurjchem.5.1.1-5.901

New chemometric strategies in the spectrophotometric determination of pKa


Judith Amador-Hernandez (1,*) , Alberto Rojas-Hernandez (2) , Edith Madai Colunga-Urbina (3) , Iliana Margarita De La Garza-Rodriguez (4) , Miguel Velazquez-Manzanares (5) , Luis Felipe Medina-Vallejo (6)

(1) Facultad de Ciencias Químicas, Universidad Autónoma de Coahuila, Blvd. V. Carranza s/n, 25280 Saltillo, Coahuila, México
(2) Departamento de Química, Universidad Autónoma Metropolitana, Apdo. Postal 55-534, 09340 México, Distrito Federal, México
(3) Facultad de Ciencias Químicas, Universidad Autónoma de Coahuila, Blvd. V. Carranza s/n, 25280 Saltillo, Coahuila, México
(4) Facultad de Ciencias Químicas, Universidad Autónoma de Coahuila, Blvd. V. Carranza s/n, 25280 Saltillo, Coahuila, México
(5) Instituto de Biotecnología, Universidad del Papaloapan, Circuito Central 200, 68301 San Juan Bautista Tuxtepec, Oaxaca, México
(6) Facultad de Ciencias Químicas, Universidad Autónoma de Coahuila, Blvd. V. Carranza s/n, 25280 Saltillo, Coahuila, México
(*) Corresponding Author

Received: 05 Aug 2013, Accepted: 06 Sep 2013, Published: 31 Mar 2014

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.


Keywords


pKa; PLS; PCR; MCR-ALS; Spectrophotometry; Chemometric strategies

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DOI: 10.5155/eurjchem.5.1.1-5.901

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How to cite


Amador-Hernandez, J.; Rojas-Hernandez, A.; Colunga-Urbina, E.; De La Garza-Rodriguez, I.; Velazquez-Manzanares, M.; Medina-Vallejo, L. Eur. J. Chem. 2014, 5(1), 1-5. doi:10.5155/eurjchem.5.1.1-5.901
Amador-Hernandez, J.; Rojas-Hernandez, A.; Colunga-Urbina, E.; De La Garza-Rodriguez, I.; Velazquez-Manzanares, M.; Medina-Vallejo, L. New chemometric strategies in the spectrophotometric determination of pKa. Eur. J. Chem. 2014, 5(1), 1-5. doi:10.5155/eurjchem.5.1.1-5.901
Amador-Hernandez, J., Rojas-Hernandez, A., Colunga-Urbina, E., De La Garza-Rodriguez, I., Velazquez-Manzanares, M., & Medina-Vallejo, L. (2014). New chemometric strategies in the spectrophotometric determination of pKa. European Journal of Chemistry, 5(1), 1-5. doi:10.5155/eurjchem.5.1.1-5.901
Amador-Hernandez, Judith, Alberto Rojas-Hernandez, Edith Madai Colunga-Urbina, Iliana Margarita De La Garza-Rodriguez, Miguel Velazquez-Manzanares, & Luis Felipe Medina-Vallejo. "New chemometric strategies in the spectrophotometric determination of pKa." European Journal of Chemistry [Online], 5.1 (2014): 1-5. Web. 18 Jan. 2019
Amador-Hernandez, Judith, Rojas-Hernandez, Alberto, Colunga-Urbina, Edith, De La Garza-Rodriguez, Iliana, Velazquez-Manzanares, Miguel, AND Medina-Vallejo, Luis. "New chemometric strategies in the spectrophotometric determination of pKa" European Journal of Chemistry [Online], Volume 5 Number 1 (31 March 2014)

DOI Link: https://doi.org/10.5155/eurjchem.5.1.1-5.901

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