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<p>The solubility behavior of cinosulfuron (Cin) in binary solvent systems consisting of methanol (MeOH), ethanol (EtOH), and 1-propanol (1-PrOH) mixed with water is thoroughly examined thermodynamically and mathematically in this work throughout a range of temperatures. The study assesses how temperature, solvent content, and molecular interactions affect Cin's dissolution and preferential solvation using the KAT-LSER model, Van't Hoff analysis, and the inverse Kirkwood-Buff integrals (IKBI) approach. The findings reveal that Cin's solubility is significantly influenced by hydrogen bond acidity and cavity formation effects, with solubility improving as the alcohol content in the solvent mixture increases. Thermodynamic evaluations show that dissolution is predominantly enthalpy-driven, with enthalpic contributions exceeding 65% across all solvent systems. Preferential solvation analysis further confirms that Cin is selectively solvated by alcohol molecules, with ethanol showing the most substantial solvation effect, followed by 1-PrOH and MeOH. The study offers valuable insights into solute–solvent dynamics, which are essential for optimizing Cin-based pharmaceutical formulations.</p>

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Mathematical analysis of solvent effects, solvation, and thermodynamic properties of cinosulfuron in methanol, ethanol, and 1-propanol + water solutions across various temperatures

  • 期刊论文

  • 发表日期：

    2025年8月31日

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  • Adel Noubigh,
  • Abdalazeem A. Omar,
  • Yasser Rabea Mohamed Mohamed Elmarassi

摘要

The solubility behavior of cinosulfuron (Cin) in binary solvent systems consisting of methanol (MeOH), ethanol (EtOH), and 1-propanol (1-PrOH) mixed with water is thoroughly examined thermodynamically and mathematically in this work throughout a range of temperatures. The study assesses how temperature, solvent content, and molecular interactions affect Cin's dissolution and preferential solvation using the KAT-LSER model, Van't Hoff analysis, and the inverse Kirkwood-Buff integrals (IKBI) approach. The findings reveal that Cin's solubility is significantly influenced by hydrogen bond acidity and cavity formation effects, with solubility improving as the alcohol content in the solvent mixture increases. Thermodynamic evaluations show that dissolution is predominantly enthalpy-driven, with enthalpic contributions exceeding 65% across all solvent systems. Preferential solvation analysis further confirms that Cin is selectively solvated by alcohol molecules, with ethanol showing the most substantial solvation effect, followed by 1-PrOH and MeOH. The study offers valuable insights into solute–solvent dynamics, which are essential for optimizing Cin-based pharmaceutical formulations.