A screening strategy for vinyl acetate materials for solid-phase microextraction based on dynamic vapor sorption

Area of Science:

• Analytical Chemistry
• Materials Science
• Computational Chemistry

Background:

• Selecting compatible adsorbents for solid-phase microextraction (SPME) is challenging.
• A specific migration testing method for vinyl acetate monomer in food contact materials (FCMs) is lacking.

Purpose of the Study:

• To develop an optimized SPME method for vinyl acetate monomer migration testing.
• To identify suitable metal-organic frameworks (MOFs) as adsorbents for vinyl acetate monomer.

Main Methods:

• Preparation and classification of 13 MOFs using dynamic vapor sorption (DVS).
• Evaluation of MOF extraction efficiency using SPME probes.
• Computational simulation (electrostatic potential and charge density difference) to determine adsorption energy.
• Optimization of extraction conditions and application to ethylene vinyl acetate (EVA) copolymers.

Main Results:

• DVS classification of MOFs correlated with SPME extraction performance.
• A statistically significant positive correlation was observed between DVS data and SPME extraction.
• ZIF-68 and ZIF-70 exhibited the highest adsorption energy, aligning with experimental performance.
• ZIF-68 was identified as the optimal adsorbent material.

Conclusions:

• The developed SPME method using ZIF-68 is effective for specific migration testing of vinyl acetate monomer.
• Computational simulations accurately predict MOF adsorption performance.
• The optimized method successfully quantified migration from EVA copolymer materials.