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ToxFCDB: Base de datos de toxicidad para químicos eternos

Meetali Sinha1,2, Deepak Kumar Sachan1,2, Joy Chakraborty1

  • 1Computational Toxicology Group, Regulatory, GLP Compliant Studies, and Computational Toxicology (REACT), CSIR- Indian Institute of Toxicology Research, Vishvigyan Bhavan, 31, Mahatma Gandhi Marg, Lucknow 226001, Uttar Pradesh, India.

Journal of chemical information and modeling
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Resumen
Este resumen es generado por máquina.

Una nueva base de datos, ToxFCDB, proporciona datos de toxicidad para más de 8000 sustancias per- y polifluoroalquiladas (PFAS). Este recurso ayuda a evaluar los riesgos de los PFAS con pocos datos, apoyando la salud pública y la protección del medio ambiente.

Palabras clave:
PFASsustancias químicas eternasbase de datos de toxicidadevaluación de riesgossalud públicaprotección ambientalquímica computacionaltoxicología

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Área de la Ciencia:

  • Química Ambiental
  • Toxicología
  • Química Computacional

Sus antecedentes:

  • Las sustancias per- y polifluoroalquiladas (PFAS) son productos químicos sintéticos persistentes con amplias aplicaciones.
  • Existen datos de toxicidad limitados para muchos compuestos PFAS, lo que representa riesgos para la salud humana y el medio ambiente.
  • La investigación existente se ha centrado en PFAS bien estudiados, dejando lagunas de datos para otros numerosos.

Objetivo del estudio:

  • Desarrollar una base de datos web integral (ToxFCDB) para evaluaciones preliminares de toxicidad de PFAS.
  • Priorizar compuestos PFAS con pocos datos para una mayor investigación toxicológica.
  • Proporcionar información accesible y centrada en los datos para la toma de decisiones informadas.

Principales métodos:

  • Construcción de una base de datos web que compila 8204 PFAS.
  • Utilizó más de 50 modelos y bases de datos de Relación Cuantitativa Estructura-Actividad (QSAR) para evaluaciones in silico.
  • Compiló datos que incluyen estructuras moleculares, propiedades, datos toxicológicos y dianas humanas.

Principales resultados:

  • La ToxFCDB contiene información detallada sobre 8204 compuestos PFAS.
  • Incluye estructuras moleculares, propiedades fisicoquímicas y toxicocinéticas, predicciones QSAR y datos toxicológicos.
  • Identifica genes químicos y dianas humanas asociadas con los PFAS.

Conclusiones:

  • ToxFCDB sirve como un recurso valioso para industriales, responsables políticos e investigadores.
  • Facilita la evaluación de riesgos y la toma de decisiones informadas con respecto a los PFAS.
  • Fomenta una mayor investigación toxicológica y el rediseño de productos químicos y polímeros más seguros.