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Design of Gold Extraction Solvents Using Machine Learning Models.

Takuto Tsunemi1, Tatsuya Oshima2, Hiroki Yokota2

  • 1Department of Applied Chemistry, School of Science and Technology, Meiji University, 1-1-1 Higashi-Mita, Tama-ku, Kawasaki, Kanagawa 214-8571, Japan.

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|February 9, 2026

View abstract on PubMed

Summary
This summary is machine-generated.

Researchers developed predictive models to find new solvents for gold extraction. These models identified (-)-fenchone and 4-phenyl-2-butanone as effective alternatives to Dibutyl carbitol (DBC) with lower water solubility, reducing aqueous contamination.

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Area of Science:

  • * Computational chemistry and materials science.
  • * Focus on solvent extraction and chemical process optimization.

Background:

  • * Dibutyl carbitol (DBC) is a conventional solvent for extracting gold (Au-III) after chlorination, but its high water solubility causes aqueous phase contamination.
  • * The need for efficient gold extraction solvents with minimal environmental impact is critical in hydrometallurgy.

Purpose of the Study:

  • * To develop predictive models for gold extractability and solvent water solubility based on molecular descriptors.
  • * To identify novel solvents with high gold extraction efficiency and low water solubility, overcoming the limitations of DBC.

Main Methods:

  • * Construction of a quantitative structure-property relationship (QSPR) model using molecular descriptors (COSMO-RS charge density profiles) and experimental data.
  • * Application of genetic algorithm-based wavelength selection for variable selection in the predictive models.
  • * Inverse analysis of the established models to screen for optimal solvent candidates.
  • Main Results:

    • * Predictive models for gold extractability and water solubility demonstrated high accuracy (correlation coefficients > 0.9).
    • * (-)-Fenchone and 4-phenyl-2-butanone were identified as promising solvents.
    • * These novel solvents exhibit gold extractability comparable to DBC but with significantly lower water solubility.

    Conclusions:

    • * Predictive modeling is a powerful tool for designing efficient and environmentally friendly solvents for gold extraction.
    • * (-)-Fenchone and 4-phenyl-2-butanone represent viable alternatives to DBC, offering reduced aqueous contamination.
    • * The study provides a framework for discovering new solvents in hydrometallurgical applications.