Environmental toxicity prediction using computational toolsprediction of potential hazardous effects of chemicals in Lactuca saliva seed germination

  1. Castillo-Garit, Juan Alberto
  2. González Pérez, Yuleidis
  3. lbear, Eberts M.
  4. Rodríguez, Elizabeth
  5. Pérez-Doñate, Virginia
  6. Pérez-Giménez, Facundo
Revista:
Nereis: revista iberoamericana interdisciplinar de métodos, modelización y simulación

ISSN: 1888-8550

Año de publicación: 2019

Número: 11

Páginas: 15-31

Tipo: Artículo

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Otras publicaciones en: Nereis: revista iberoamericana interdisciplinar de métodos, modelización y simulación

Resumen

El objetivo principal del estudio fue desarrollar modelos cuantitativos de relación estructura-actividad (QSAR) para la predicción de los efectos fitotóxicos de compuestos químicos, en la germinación de las semillas de Lactuca sativa. Se utiliza una base de datos de 73 compuestos, ensayados contra L. sativa y los descriptores moleculares del programa Dragon para obtener un modelo QSAR para la predicción de la fitotoxicidad. El modelo se lleva a cabo con el software QSARINS y se valida de acuerdo con los principios de la OCDE. El mejor modelo mostró buen valor para el coeficiente de determinación (R2 = 0.917) y otros parámetros apropiados para el ajuste (s = 0.256 and RMSEtr= 0.236). Los resultados de la validación confirmaron que el modelo tiene una buena robustez y estabilidad (Q2 LOO = 0.874 and Q2 LMO= 0.875), un excelente poder predictivo (R2 ext = 0.896) y que no fue producto de una correlación casual (R2 Y-scr = 0.130 and Q2 Y-scr = -0.265). Finalmente, podemos decir que el modelo es una buena herramienta de predicción para predecir la toxicidad de compuestos químicos sobre L. sativa.

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Fuente de los datos: Dialnet