Salting-out effects by pressure-corrected 3D-RISM

Area of Science:

• Computational chemistry
• Physical chemistry
• Chemical thermodynamics

Background:

• Salting-out phenomena are crucial in understanding the solubility of organic compounds in aqueous solutions.
• Accurate prediction of salting-out constants is important for various chemical and biochemical processes.
• Existing methods for predicting salting-out constants can be computationally intensive or require extensive parametrization.

Purpose of the Study:

• To develop and validate a computational model for predicting salting-out (Setschenow's) constants.
• To assess the accuracy of the pressure-corrected three-dimensional reference interaction site model (3D-RRISM) for diverse organic compounds.
• To provide a computationally efficient alternative to existing prediction methods.

Main Methods:

• Utilized a pressure-corrected three-dimensional reference interaction site model (3D-RRISM).
• Employed classical molecular force fields for simulations.
• Calculated salting-out constants for various organic compounds in aqueous NaCl solutions.

Main Results:

• The 3D-RRISM model accurately predicted salting-out constants across a wide range of organic compounds.
• The model demonstrated good agreement with experimental data.
• The approach showed effectiveness in aqueous solutions of sodium chloride (NaCl).

Conclusions:

• The pressure-corrected 3D-RRISM model provides an accurate and efficient method for predicting salting-out constants.
• This classical molecular force field-based approach serves as a viable alternative to more complex, heavily parametrized methods.
• The findings have implications for understanding and predicting compound behavior in aqueous salt solutions.