PREDICCIÓN DE TOXICIDAD ACUÁTICA MEDIANTE QSAR TOOLBOX: UN ENFOQUE IN SILICO PARA LA EVALUACIÓN DE RIESGOS QUÍMICOS EN LA FRACTURACIÓN HIDRÁULICA
In general, the effects of contaminants from the oil industry, related to the hydraulic fracturing technique and its consequences on ecosystems, were evaluated by alternative methods, such as the use of the QSAR methodology. This method implements the quantitative structure-activity relationship to...
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| Format: | Article |
| Language: | English |
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Sociedade Brasileira de Química
2025-01-01
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| Series: | Química Nova |
| Online Access: | http://www.scielo.br/scielo.php?script=sci_arttext&pid=S0100-40422025000300318&lng=es&tlng=es |
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| author | Adolfo E. Ensuncho Diana B. Ramírez Jesús M. López |
| author_facet | Adolfo E. Ensuncho Diana B. Ramírez Jesús M. López |
| author_sort | Adolfo E. Ensuncho |
| collection | DOAJ |
| description | In general, the effects of contaminants from the oil industry, related to the hydraulic fracturing technique and its consequences on ecosystems, were evaluated by alternative methods, such as the use of the QSAR methodology. This method implements the quantitative structure-activity relationship to determine the toxicity of chemicals and predict their endpoints in biological systems, such as the mean lethal concentration (LC50). To determine the toxicity of different groups of chemical compounds used in hydraulic fracturing, tests were carried out using three aquatic species: Pimephales promelas, Oncorhynchus mykiss and Oreochromis niloticus. The results show that QSAR toolbox can predict aquatic toxicity, using the log Kow hydrophobicity descriptor and through this it’s observed that, in the three aquatic species, aldrin exhibits a high degree of toxicity compared to the other chemicals. In this sense, the QSAR models developed could be used to anticipate toxicity profiles and evaluate the chemical hazard of the studied substances. |
| format | Article |
| id | doaj-art-210679e875b94211b41e78b8a5bb171e |
| institution | Kabale University |
| issn | 1678-7064 |
| language | English |
| publishDate | 2025-01-01 |
| publisher | Sociedade Brasileira de Química |
| record_format | Article |
| series | Química Nova |
| spelling | doaj-art-210679e875b94211b41e78b8a5bb171e2025-02-04T07:37:14ZengSociedade Brasileira de QuímicaQuímica Nova1678-70642025-01-0148310.21577/0100-4042.20250090PREDICCIÓN DE TOXICIDAD ACUÁTICA MEDIANTE QSAR TOOLBOX: UN ENFOQUE IN SILICO PARA LA EVALUACIÓN DE RIESGOS QUÍMICOS EN LA FRACTURACIÓN HIDRÁULICAAdolfo E. EnsunchoDiana B. Ramírezhttps://orcid.org/0009-0008-5013-6156Jesús M. LópezIn general, the effects of contaminants from the oil industry, related to the hydraulic fracturing technique and its consequences on ecosystems, were evaluated by alternative methods, such as the use of the QSAR methodology. This method implements the quantitative structure-activity relationship to determine the toxicity of chemicals and predict their endpoints in biological systems, such as the mean lethal concentration (LC50). To determine the toxicity of different groups of chemical compounds used in hydraulic fracturing, tests were carried out using three aquatic species: Pimephales promelas, Oncorhynchus mykiss and Oreochromis niloticus. The results show that QSAR toolbox can predict aquatic toxicity, using the log Kow hydrophobicity descriptor and through this it’s observed that, in the three aquatic species, aldrin exhibits a high degree of toxicity compared to the other chemicals. In this sense, the QSAR models developed could be used to anticipate toxicity profiles and evaluate the chemical hazard of the studied substances.http://www.scielo.br/scielo.php?script=sci_arttext&pid=S0100-40422025000300318&lng=es&tlng=es |
| spellingShingle | Adolfo E. Ensuncho Diana B. Ramírez Jesús M. López PREDICCIÓN DE TOXICIDAD ACUÁTICA MEDIANTE QSAR TOOLBOX: UN ENFOQUE IN SILICO PARA LA EVALUACIÓN DE RIESGOS QUÍMICOS EN LA FRACTURACIÓN HIDRÁULICA Química Nova |
| title | PREDICCIÓN DE TOXICIDAD ACUÁTICA MEDIANTE QSAR TOOLBOX: UN ENFOQUE IN SILICO PARA LA EVALUACIÓN DE RIESGOS QUÍMICOS EN LA FRACTURACIÓN HIDRÁULICA |
| title_full | PREDICCIÓN DE TOXICIDAD ACUÁTICA MEDIANTE QSAR TOOLBOX: UN ENFOQUE IN SILICO PARA LA EVALUACIÓN DE RIESGOS QUÍMICOS EN LA FRACTURACIÓN HIDRÁULICA |
| title_fullStr | PREDICCIÓN DE TOXICIDAD ACUÁTICA MEDIANTE QSAR TOOLBOX: UN ENFOQUE IN SILICO PARA LA EVALUACIÓN DE RIESGOS QUÍMICOS EN LA FRACTURACIÓN HIDRÁULICA |
| title_full_unstemmed | PREDICCIÓN DE TOXICIDAD ACUÁTICA MEDIANTE QSAR TOOLBOX: UN ENFOQUE IN SILICO PARA LA EVALUACIÓN DE RIESGOS QUÍMICOS EN LA FRACTURACIÓN HIDRÁULICA |
| title_short | PREDICCIÓN DE TOXICIDAD ACUÁTICA MEDIANTE QSAR TOOLBOX: UN ENFOQUE IN SILICO PARA LA EVALUACIÓN DE RIESGOS QUÍMICOS EN LA FRACTURACIÓN HIDRÁULICA |
| title_sort | prediccion de toxicidad acuatica mediante qsar toolbox un enfoque in silico para la evaluacion de riesgos quimicos en la fracturacion hidraulica |
| url | http://www.scielo.br/scielo.php?script=sci_arttext&pid=S0100-40422025000300318&lng=es&tlng=es |
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