Henry's Constants of Persistent Organic Pollutants by a Group-Contribution Method Based on Scaled-Particle Theory.

Area of Science:

• Environmental Chemistry
• Physical Chemistry
• Chemical Engineering

Background:

• Persistent organic pollutants (POPs) pose significant environmental risks.
• Accurate Henry's constants are crucial for understanding POPs' environmental fate and transport.
• Experimental determination of Henry's constants can be challenging and data is often scarce.

Purpose of the Study:

• To develop a predictive group-contribution method for Henry's constants of POPs.
• To utilize scaled-particle theory (SPT) for calculating Henry's constants.
• To provide an accessible tool for estimating Henry's constants where experimental data is limited.

Main Methods:

• A group-contribution method was developed using scaled-particle theory.
• Group-interaction parameters were derived from limited experimental data.
• The method was applied to predict Henry's constants for six families of POPs.

Main Results:

• The developed model accurately predicts Henry's constants for over 700 organic pollutants.
• The average deviation between predicted and experimental log H2 values is 4%.
• The temperature dependence of Henry's constants was estimated for specific POPs between 0-40 °C.

Conclusions:

• The group-contribution method based on SPT is a reliable tool for predicting Henry's constants of POPs.
• This method facilitates the assessment of POPs' environmental behavior.
• The approach offers a valuable alternative for estimating Henry's constants in data-scarce scenarios.