Multiresponse kinetic modelling of the formation, release, and degradation of allyl isothiocyanate from ground mustard seeds to improve active packaging

This study aims to describe allyl isothiocyanates (AITC) formation from enzymatic sinigrin hydrolysis in ground mustard seeds and its release and degradation in the headspace using multiresponse kinetics modelling. The mechanistic modelling of the steps involved in the packaging system consists of a set of ordinary differential equations established from bio (chemical) reaction models combined with mass transfer models. The estimated parameters consist of the accessible sinigrin fraction, rate constants of sinigrin hydrolysis, AITC degradation in the particles and headspace, and its mass transfer coefficient. The model provides a good fit to experimental results and confirms the proposed mechanism of the AITC formation, degradation, and release inside the packaging system. Fat content has significant effects on AITC formation and release rate constants, while particle sizes significantly affect accessible sinigrin in the particles. These results give an understanding of AITC's controlled release by manipulating the mustard properties to optimize antimicrobial packaging designs. • A multiresponse model can describe AITC formation, release, and degradation. • Fat content has significant effects on rate constants of AITC formation and release. • Particle sizes have significant effects on accessible sinigrin in the particles. • AITC release can be controlled by manipulating the mustard-seeds properties. • The developed model can be used to optimize the design of antimicrobial packaging.