Solubility of simvastatin: A theoretical and experimental study
► Solvation process slightly change Simvastatin struture in space. ► Simvastatin charge distributions correspond to simvastatin dipole moments in different solvents. ► Dielectric constant vs. Gibss free energy plot is very similar to solubility vs. alcohols family length. Solubility experimental dat...
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Published in: | Journal of molecular structure Vol. 995; no. 1; pp. 41 - 50 |
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Language: | English |
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Elsevier B.V
31-05-2011
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Abstract | ► Solvation process slightly change Simvastatin struture in space. ► Simvastatin charge distributions correspond to simvastatin dipole moments in different solvents. ► Dielectric constant vs. Gibss free energy plot is very similar to solubility vs. alcohols family length.
Solubility experimental data from Simvastatin in a family of alcohols were obtained at different temperatures. Simvastatin was characterized by using thermal analysis and X-ray diffraction. From the experimental solubility data an anomalous behavior was observed, since an increase the number of alcohol carbon atoms shows an increase in solubility only for the three first alcohols, ethanol, 1-propanol and 1-butanol. A decrease in solubility was obtained for 1-pentanol, 1-hexanol and 1-octanol. Van’t·Hoff equation was used to obtain the theoretical solubility value and the ideal activity coefficient. Experimental error was very low and does not affect the plots and equations used. No polymorphic phenomenon was found from the Simvastatin characterization. Theoretical calculations were carried out in order to corroborate the experimental solubility data. Trends and results are similar in both cases. The geometry optimizations of Simvastatin was carried out using density functional theory with Becke’s three parameter hybrid method and correlation functional of Lee, Yang and Parr (B3LYP) with 6-311++G∗∗ basis set. The solvent effect was treated using a continuum model as modeled in water, methanol, ethanol, 1-propanol, 1-butanol, 1-pentanol, 1-hexanol and 1-octanol. Moreover, dielectric constant, dipolar moment and solubility in the solvents were obtained for explaining the former behavior. |
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AbstractList | Solubility experimental data from Simvastatin in a family of alcohols were obtained at different temperatures. Simvastatin was characterized by using thermal analysis and X-ray diffraction. From the experimental solubility data an anomalous behavior was observed, since an increase the number of alcohol carbon atoms shows an increase in solubility only for the three first alcohols, ethanol, 1-propanol and 1-butanol. A decrease in solubility was obtained for 1-pentanol, 1-hexanol and 1-octanol. Van't super(.Hoff equation was used to obtain the theoretical solubility value and the ideal activity coefficient. Experimental error was very low and does not affect the plots and equations used. No polymorphic phenomenon was found from the Simvastatin characterization. Theoretical calculations were carried out in order to corroborate the experimental solubility data. Trends and results are similar in both cases. The geometry optimizations of Simvastatin was carried out using density functional theory with Becke's three parameter hybrid method and correlation functional of Lee, Yang and Parr (B3LYP) with 6-311++G** basis set. The solvent effect was treated using a continuum model as modeled in water, methanol, ethanol, 1-propanol, 1-butanol, 1-pentanol, 1-hexanol and 1-octanol. Moreover, dielectric constant, dipolar moment and solubility in the solvents were obtained for explaining the former behavior. Solvation process slightly change Simvastatin structure in space. Simvastatin charge distributions correspond to simvastatin dipole moments in different solvents. Dielectric constant vs. Gibss free energy plot is very similar to solubility vs. alcohols family length.) ► Solvation process slightly change Simvastatin struture in space. ► Simvastatin charge distributions correspond to simvastatin dipole moments in different solvents. ► Dielectric constant vs. Gibss free energy plot is very similar to solubility vs. alcohols family length. Solubility experimental data from Simvastatin in a family of alcohols were obtained at different temperatures. Simvastatin was characterized by using thermal analysis and X-ray diffraction. From the experimental solubility data an anomalous behavior was observed, since an increase the number of alcohol carbon atoms shows an increase in solubility only for the three first alcohols, ethanol, 1-propanol and 1-butanol. A decrease in solubility was obtained for 1-pentanol, 1-hexanol and 1-octanol. Van’t·Hoff equation was used to obtain the theoretical solubility value and the ideal activity coefficient. Experimental error was very low and does not affect the plots and equations used. No polymorphic phenomenon was found from the Simvastatin characterization. Theoretical calculations were carried out in order to corroborate the experimental solubility data. Trends and results are similar in both cases. The geometry optimizations of Simvastatin was carried out using density functional theory with Becke’s three parameter hybrid method and correlation functional of Lee, Yang and Parr (B3LYP) with 6-311++G∗∗ basis set. The solvent effect was treated using a continuum model as modeled in water, methanol, ethanol, 1-propanol, 1-butanol, 1-pentanol, 1-hexanol and 1-octanol. Moreover, dielectric constant, dipolar moment and solubility in the solvents were obtained for explaining the former behavior. |
Author | García, Rosa María Lima Hinojosa-Torres, Jaime Ruvalcaba, Rene Miranda Aceves-Hernández, Juan M. Nicolás-Vázquez, Inés |
Author_xml | – sequence: 1 givenname: Juan M. surname: Aceves-Hernández fullname: Aceves-Hernández, Juan M. email: aceves_h@yahoo.com.mx organization: Sección de Fisicoquímica, Inorgánica y Química Orgánica, Departamento de Ciencias Químicas, Facultad de Estudios Superiores Cuautitlán, Universidad Nacional Autónoma de México, Av. 1 de Mayo s/n, Cuautitlán Izcalli, Estado de México, Mexico – sequence: 2 givenname: Jaime surname: Hinojosa-Torres fullname: Hinojosa-Torres, Jaime organization: Centro de Asimilación Tecnológica, Facultad de Estudios Superiores Cuautitlán, Universidad Nacional Autónoma de México, Av. 1 de Mayo s/n, Cuautitlán Izcalli, Estado de México, Mexico – sequence: 3 givenname: Inés surname: Nicolás-Vázquez fullname: Nicolás-Vázquez, Inés organization: Sección de Fisicoquímica, Inorgánica y Química Orgánica, Departamento de Ciencias Químicas, Facultad de Estudios Superiores Cuautitlán, Universidad Nacional Autónoma de México, Av. 1 de Mayo s/n, Cuautitlán Izcalli, Estado de México, Mexico – sequence: 4 givenname: Rene Miranda surname: Ruvalcaba fullname: Ruvalcaba, Rene Miranda organization: Sección de Fisicoquímica, Inorgánica y Química Orgánica, Departamento de Ciencias Químicas, Facultad de Estudios Superiores Cuautitlán, Universidad Nacional Autónoma de México, Av. 1 de Mayo s/n, Cuautitlán Izcalli, Estado de México, Mexico – sequence: 5 givenname: Rosa María Lima surname: García fullname: García, Rosa María Lima organization: CFATA, UNAM, Juriquilla, Santiago de Querétaro, Mexico |
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Keywords | Density functional theory Theoretical calculations Simvastatin Enthalpy Solubility Alcohols |
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Snippet | ► Solvation process slightly change Simvastatin struture in space. ► Simvastatin charge distributions correspond to simvastatin dipole moments in different... Solubility experimental data from Simvastatin in a family of alcohols were obtained at different temperatures. Simvastatin was characterized by using thermal... |
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SubjectTerms | Alcohols Density functional theory Dielectric constant Enthalpy Ethanol Ethyl alcohol Mathematical analysis Mathematical models Simvastatin Solubility Solvents Theoretical calculations |
Title | Solubility of simvastatin: A theoretical and experimental study |
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