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Reducción de dimensionalidad del descriptor molecular COSMO-RS mediante análisis de componentes principales

Luis Eduardo Ramirez Cardenas¹, Rachid Ouaret², Vincent Gerbaud²

¹Univ. Toulouse, Toulouse INP, INRAE, Laboratoire de Chimie Agro-Industrielle (LCA) Toulouse France luiseduardo.ramirezcardenas@toulouse-inp.fr.

|February 23, 2026

Resumen

El Análisis de Componentes Principales Funcionales (FPCA) ofrece un método novedoso para la selección de disolventes más ecológicos. Esta técnica mapea eficazmente las propiedades de los disolventes, ayudando a identificar alternativas más seguras para la química sostenible.

Área de la Ciencia:

Química Verde; Química Computacional; Ingeniería Química

Sus antecedentes:

La selección tradicional de disolventes se basa en datos experimentales o métodos computacionales como COSMO-RS.
El Análisis de Componentes Principales (PCA) tiene limitaciones con descriptores moleculares complejos como los potenciales σ.
Los mapas de similitud son útiles para explorar moléculas alternativas similares a los disolventes existentes.

Objetivo del estudio:

Introducir el Análisis de Componentes Principales Funcionales (FPCA) como una técnica avanzada de reducción de dimensionalidad para la cartografía de disolventes.
Desarrollar un marco para la selección y sustitución eficientes de disolventes hacia alternativas más ecológicas y seguras.
Aprovechar la naturaleza funcional de los potenciales σ para una mejor representación del espacio de disolventes.

Principales métodos:

Aplicación del Análisis de Componentes Principales Funcionales (FPCA) a una base de datos de 1588 disolventes.
Utilización de potenciales σ derivados de la teoría COSMO-RS como descriptores moleculares.
Desarrollo de un mapa de disolventes bidimensional para análisis de agrupamiento y similitud.

Principales resultados:

FPCA logró una representación del espacio de disolventes en 2D con una pérdida mínima de información (0,5%).
Los componentes principales se asociaron directamente con las características de donador y aceptor de electrones.
Surgió una agrupación natural de disolventes, lo que facilitó la identificación de disolventes estructural y funcionalmente similares.

Conclusiones:

FPCA proporciona un marco adecuado para la sustitución de disolventes y el diseño de disolventes asistido por ordenador.
La metodología apoya la transición hacia prácticas químicas más sostenibles.
Este enfoque mejora la selección preliminar de disolventes al revelar eficazmente las relaciones entre disolventes.

Palabras clave:

química sostenible selección de disolventes Análisis de Componentes Principales Funcionales COSMO-RS mapas de similitud disolventes orgánicos química computacional diseño de disolventes

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