Publicación:
Estimación de la toxicidad acuática de compuestos químicos usados en fracturación hidráulica mediante modelado cuantitativo de relaciones estructura-actividad (QSAR) en peces de aguas continentales.

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dc.audience
dc.contributor.advisorEnsuncho Muñoz, Adolfo Enrique
dc.contributor.authorRamírez León, Diana Berónica
dc.contributor.juryAlcala Varilla, Luis Arturo
dc.contributor.juryRobles González, Juana Raquel
dc.date.accessioned2024-08-09T15:18:30Z
dc.date.available2026-08-08
dc.date.available2024-08-09T15:18:30Z
dc.date.issued2024-08-07
dc.description.abstractLa contaminación de aguas dulces por sustancias químicas es un problema de gran impacto que afecta tanto a los ecosistemas como a la salud humana. En este contexto, el estudio se enfoca en la toxicidad de compuestos químicos utilizados en la fracturación hidráulica para la extracción de petróleo y gas, y su efecto en peces de aguas continentales como Pimephales promelas, Oncorhynchus mykiss y Oreochromis niloticus. El objetivo del estudio es estimar la toxicidad de treinta y cinco compuestos utilizando el método de relación cuantitativa estructura-actividad (QSAR) mediante QSAR Toolbox. A partir de estos resultados obtenidos por Toolbox, se construyeron modelos QSAR con los paquetes computacionales E-Dragon y QSAR DTC, utilizando análisis de regresión lineal y validándolos estadísticamente para predecir la toxicidad acuática de sustancias químicas no estudiadas. Los resultados del estudio muestran que los compuestos químicos utilizados en la fracturación hidráulica tienen un impacto significativo en la toxicidad de los peces, y las moléculas con menores valores de log Kow presentan una mayor respuesta tóxica. Los tres modelos QSAR estudiados cumplieron con los criterios de validación interna, con valores de R^2>0.7 y Q_(LOO )^2>0.6, demostrando así una adecuada aceptabilidad. En conclusión, el estudio destaca la importancia de la toxicología en la evaluación y regulación de los peligros presentes en el ambiente. La información obtenida puede ser utilizada para anticipar perfiles de toxicidad y predecir los efectos de los compuestos químicos en los ecosistemas acuáticos, lo cual es fundamental para la conservación de las fuentes hídricas y la protección de las especies acuáticas.spa
dc.description.degreelevelMaestría
dc.description.degreenameMagíster en Ciencias Químicas
dc.description.modalityTrabajos de Investigación y/o Extensión
dc.description.tableofcontentsINTRODUCCIÓN GENERALspa
dc.description.tableofcontentsPARTE I. FUNDAMENTOS TEÓRICOSspa
dc.description.tableofcontentsCAPÍTULO 1. Modelación toxicológica In Silicospa
dc.description.tableofcontents1.1. Introducciónspa
dc.description.tableofcontents1.2. Toxicologíaspa
dc.description.tableofcontents1.3. Toxicología In Silicospa
dc.description.tableofcontents1.3.1. Protocolos de Toxicología In Silicospa
dc.description.tableofcontents1.4. Modelados In Silico en Toxicología Predictivaspa
dc.description.tableofcontents1.4.1. Modelos de Factor de Incertidumbre (UF)spa
dc.description.tableofcontents1.4.2. Modelos de Dosis/Tiempo-Respuestaspa
dc.description.tableofcontents1.4.3. Alertas Estructurales (SA) y Modelos Basados en Reglasspa
dc.description.tableofcontents1.4.4. Read-Acrossspa
dc.description.tableofcontents1.4.5. Relación Cuantitativa Estructura-Actividad (QSAR)spa
dc.description.tableofcontents1.4.6. Modelos Farmacocinéticos y Modelos Farmacodinámicosspa
dc.description.tableofcontentsCAPÍTULO 2. Estudios Toxicológicos Asistidos por QSARspa
dc.description.tableofcontents2.1. Introducciónspa
dc.description.tableofcontents2.2. QSARspa
dc.description.tableofcontents2.2.1. Tipos de Estudios QSARspa
dc.description.tableofcontents2.2.1.1 QSAR Tradicionalspa
dc.description.tableofcontents2.2.2 QSAR/QSTRspa
dc.description.tableofcontents2.2.3. Modelos QSTRspa
dc.description.tableofcontents2.2.3.1. Toxicidad Sistémica en Humanosspa
dc.description.tableofcontents2.2.3.2. Toxicidad en Humanos a Nivel Localspa
dc.description.tableofcontents2.2.3.3. Distribución Ambientalspa
dc.description.tableofcontents2.2.3.4. Ecotoxicidadspa
dc.description.tableofcontents2.2.4. QSTRS en las Normativas Regulatorias Internacionalesspa
dc.description.tableofcontents2.2.5. Fuentes de Datos Toxicológicosspa
dc.description.tableofcontents2.2.6. Programas Especializados para el Desarrollo de QSTRsspa
dc.description.tableofcontents2.3. Validación de Modelos QSARspa
dc.description.tableofcontents2.3.1. Medidas de Validación Basadas en Regresiónspa
dc.description.tableofcontents2.4. Descriptores Molecularesspa
dc.description.tableofcontents2.5. QSAR Toolboxspa
dc.description.tableofcontentsCAPÍTULO 3. La Fracturación Hidráulica y la Contaminación en Sistemas Acuáticosspa
dc.description.tableofcontents3.1. Introducciónspa
dc.description.tableofcontents3.2. La Fracturación Hidráulicaspa
dc.description.tableofcontents3.2.1. Procesos Asociados a la Explotación del Gas de Lutitaspa
dc.description.tableofcontents3.2.1.1. Exploraciónspa
dc.description.tableofcontents3.2.1.2. Construcciónspa
dc.description.tableofcontents3.2.1.3. Perforaciónspa
dc.description.tableofcontents3.2.1.4. Fracturaciónspa
dc.description.tableofcontents3.2.1.5. Producción y Distribuciónspa
dc.description.tableofcontents3.2.1.6. Recubrimiento y Finalización del Pozospa
dc.description.tableofcontents3.3. Contaminación de los Ecosistemasspa
dc.description.tableofcontents3.3.1. Ecosistemas Acuáticosspa
dc.description.tableofcontents3.3.2. Ecotoxicología y Pecesspa
dc.description.tableofcontents3.3.2.1. Oncorhynchus Mykissspa
dc.description.tableofcontents3.3.2.2. Pimephales Promelasspa
dc.description.tableofcontents3.3.2.3. Oreochromis Niloticusspa
dc.description.tableofcontentsPARTE II. APLICACIONESspa
dc.description.tableofcontentsCAPÍTULO 4. Metodología Computacionalspa
dc.description.tableofcontents4.1. Compuestos Químicos Relacionados con la Técnica de Fracturación Hidráulicaspa
dc.description.tableofcontents4.2. Flujo de Trabajo en QSAR Toolboxspa
dc.description.tableofcontents4.3. Construcción de Modelos QSARspa
dc.description.tableofcontents4.4. Validación de los Modelosspa
dc.description.tableofcontentsCAPÍTULO 5. Resultados y Discusiónspa
dc.description.tableofcontents5.1. Predicción de LC50 para Pimephales Promelas por QSAR Toolboxspa
dc.description.tableofcontents5.2. Predicción de LC50 para Oncorhynchus Mykiss por QSAR Toolboxspa
dc.description.tableofcontents5.3. Predicción de LC50 para Oreochromis Niloticus por QSAR Toolboxspa
dc.description.tableofcontents5.4. Construcción y Descripción de Modelos QSAR para la Predicción de Toxicidad a Sustancias Químicas en P. Promelas, O. Niloticus y O. Mykissspa
dc.description.tableofcontents5.5. Validación de los Modelos QSAR para las especies Acuáticas: P. Promelas, O. Niloticus y O. Mykissspa
dc.description.tableofcontentsCAPÍTULO 6. Conclusionesspa
dc.description.tableofcontents6.1. Consideracionesspa
dc.description.tableofcontentsREFERENCIASspa
dc.format.mimetypeapplication/pdf
dc.identifier.instnameUniversidad de Córdoba
dc.identifier.reponameRepositorio Institucional Unicórdoba
dc.identifier.repourlhttps://repositorio.unicordoba.edu.co
dc.identifier.urihttps://repositorio.unicordoba.edu.co/handle/ucordoba/8485
dc.language.isospa
dc.publisherUniversidad de Córdoba
dc.publisher.facultyFacultad de Ciencias Básicas
dc.publisher.placeMontería, Córdoba, Colombia
dc.publisher.programMaestría en Ciencias Químicas
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dc.rightsCopyright Universidad de Córdoba, 2024
dc.rights.accessrightsinfo:eu-repo/semantics/embargoedAccess
dc.rights.coarhttp://purl.org/coar/access_right/c_f1cf
dc.rights.licenseAtribución-NoComercial-SinDerivadas 4.0 Internacional (CC BY-NC-ND 4.0)
dc.rights.urihttps://creativecommons.org/licenses/by-nc-nd/4.0/
dc.subject.keywordsChemical substances
dc.subject.keywordsToxicity
dc.subject.keywordsHydraulic fracturing
dc.subject.keywordsAquatic ecosystems
dc.subject.keywordsQuantitative structure-activity relationship
dc.subject.proposalSustancias químicas
dc.subject.proposalToxicidad
dc.subject.proposalFracturación hidráulica
dc.subject.proposalEcosistemas acuáticos
dc.subject.proposalRelación cuantitativa estructura-actividad
dc.titleEstimación de la toxicidad acuática de compuestos químicos usados en fracturación hidráulica mediante modelado cuantitativo de relaciones estructura-actividad (QSAR) en peces de aguas continentales.spa
dc.typeTrabajo de grado - Maestría
dc.type.coarhttp://purl.org/coar/resource_type/c_bdcc
dc.type.coarversionhttp://purl.org/coar/version/c_ab4af688f83e57aa
dc.type.contentText
dc.type.driverinfo:eu-repo/semantics/masterThesis
dc.type.redcolhttp://purl.org/redcol/resource_type/TM
dc.type.versioninfo:eu-repo/semantics/acceptedVersion
dspace.entity.typePublication
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