Analysis of phthalate plasticizer migration from PVDC packaging materials to food simulants using molecular dynamics simulations and artificial neural network

Wang, Xiujuan; Song, Meng; Liu, Suting; Wu, Sizhu; Thu, Aung Myat

doi:10.1016/j.foodchem.2020.126465

Cited by 42 publications

(29 citation statements)

References 32 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…Therefore, in the COMPASS force field, the three-component Hansen solubility parameter is converted into a two-component solubility parameter (δ vdW and δ ele ). It can be expressed by the following formula [39,40]:…”

Section: Dynamic Mechanical Properties Of Nbr Compositesmentioning

confidence: 99%

Investigation of the Compatibility and Damping Performance of Graphene Oxide Grafted Antioxidant/Nitrile-Butadiene Rubber Composite: Insights from Experiment and Molecular Simulation

et al. 2022

Self Cite

View full text Add to dashboard Cite

Rubber damping materials are widely used in electronics, electrical and other fields because of their unique viscoelasticity. How to prepare high-damping materials and prevent small molecule migration has attracted much attention. Antioxidant 4010NA was successfully grafted onto graphene oxide (GO) to prepare an anti-migration antioxidant (GO-4010NA). A combined molecular dynamics (MD) simulation and experimental study is presented to investigate the effects of small molecules 4010NA, GO, and GO-4010NA on the compatibility and damping properties of nitrile-butadiene rubber (NBR) composites. Differential scanning calorimetry (DSC) results showed that both 4010NA and GO-4010NA had good compatibility with the NBR matrix, and the Tg of GO-4010NA/NBR composite was improved. Dynamic mechanical analysis (DMA) data showed that the addition of GO-4010NA increased the damping performance of NBR than that of the addition of 4010NA. Molecular dynamics (MD) simulation results show GO-4010NA/NBR composites have the smallest free volume fraction (FFV) and the largest binding energy. GO-4010NA has a strong interaction with NBR due to the forming of hydrogen bonds (H-bonds). Grafting 4010NA onto GO not only inhibits the migration of 4010NA but also improves the damping property of NBR matrixes. This study provides new insights into GO grafted small molecules and the design of high-damping composites.

show abstract

Section: Dynamic Mechanical Properties Of Nbr Compositesmentioning

confidence: 99%

Investigation of the Compatibility and Damping Performance of Graphene Oxide Grafted Antioxidant/Nitrile-Butadiene Rubber Composite: Insights from Experiment and Molecular Simulation

et al. 2022

Self Cite

View full text Add to dashboard Cite

show abstract

“…The migration process is the unintended release of additives and degradation compounds from polymers into food. The study of the migration process can be done through: (i) food simulants, in accordance with the European Committee for Standardization [ 76 ]; (ii) predictive mathematical models [ 77 ]; and (iii) molecular dynamics simulation approaches, based on classical or quantum physics theories [ 78 ]. Migration is a mass-transfer process characterized by the rate (release kinetics) and the level of migration (thermodynamic equilibrium) that are determined by the properties of the polymer (crystallinity, crosslinking degree, etc.…”

Section: Release Kinetics Of Active Agents and Their Functionalitiesmentioning

confidence: 99%

Active PLA Packaging Films: Effect of Processing and the Addition of Natural Antimicrobials and Antioxidants on Physical Properties, Release Kinetics, and Compostability

et al. 2021

View full text Add to dashboard Cite

The performance characteristics of polylactic acid (PLA) as an active food packaging film can be highly influenced by the incorporation of active agents (AAs) into PLA, and the type of processing technique. In this review, the effect of processing techniques and the addition of natural AAs on the properties related to PLA performance as a packaging material are summarized and described through a systematic analysis, giving new insights about the relation between processing techniques, types of AA, physical–mechanical properties, barriers, optical properties, compostability, controlled release, and functionalities in order to contribute to the progress made in designing antioxidant and antimicrobial PLA packaging films. The addition of AAs into PLA films affected their optical properties and influenced polymer chain reordering, modifying their thermal properties, functionality, and compostability in terms of the chemical nature of AAs. The mechanical and barrier performance of PLA was affected by the AA’s dispersion degree and crystallinity changes resulting from specific processing techniques. In addition, hydrophobicity and AA concentration also modified the barrier properties of PLA. The release kinetics of AAs from PLA were tuned, modifying diffusion coefficient of the AAs in terms of the different physical properties of the films that resulted from specific processing techniques. Several developments based on the incorporation of antimicrobial and antioxidant substances into PLA have displayed outstanding activities for food protection against microbial growth and oxidation.

show abstract

“…RSM involves less time and labor than any other tools, but it cannot be applied for data estimation beyond the investigated conditions (Lee, Yusof, Hamid, & Baharin, 2006; Mohebbi, Shahidi, Fathi, Ehtiati, & Noshad, 2011). Hence, artificial neural network (ANN) emerged as an alternative computational tool for modeling of nonlinear multivariate regression problems, which predicts the responses with respects to the trained data (Wang, Song, Liu, Wu, & Thu, 2020). By learning from different examples, ANN can recognize patterns from a sequence of input–output parameters, without any previous knowledge about the nature and interactions of these parameters.…”

Section: Introductionmentioning

confidence: 99%

Efficiency of tannase enzyme for degradation of tannin from cashew apple juice: Modeling and optimization of process using artificial neural network and response surface methodology

Abdullah

Pradhan

Aflah

et al. 2020

J Food Process Engineering

View full text Add to dashboard Cite

The study was conducted on tannase-assisted extraction of cashew apple juice at different combinations of tannase concentration (0.01-0.1% wt/wt), incubation time (20-120 min), and incubation temperature (30-50 C) for the maximum reduction of tannin from the juice. The modeling and optimization of process parameters were performed using response surface methodology (RSM) and artificial neural network (ANN). The RSM proposed an optimum process condition of 0.079% tannase concentration, 85 min incubation time, and 46 C incubation temperature, whereas the ANN model proposed 0.085% tannase concentration, 89 min incubation time, and 39 C incubation temperature as the optimum conditions. The reduction in tannin content achieved using the optimum conditions proposed by RSM and ANN models were 63.93 and 68.85%, respectively. Statistical parameters such as absolute average deviation (AAD), mean squared error (MSE), and determination coefficient (R 2) indicated the superiority of the ANN model with high R 2 and low AAD and MSE values. Practical application Astringency due to tannin content is the primary reason behind the low consumer acceptability of the cashew apple juice. The application of tannase enzyme during juice extraction has a potential to decrease the tannin content of cashew apple juice. However, the effect of tannase enzyme, on tannin degradation in cashew apple juice has not been systematically studied in details. Hence, a study was conducted to optimize the process parameters of tannase-assisted juice extraction from cashew apple for maximum reduction of tannin content. More than 68% reduction in tannin content was achieved using the optimized process conditions. This study will help food industries to develop juice from highly nutritious cashew apple with minimum astringency and better consumer acceptability. 1 | INTRODUCTION Cashew (Anacardium occidentale L.) is an evergreen, economically important tropical tree, native to Brazil. It is mainly cultivated for its nut, with Vietnam, India, Brazil, and Nigeria as the largest cultivators (FAOSTAT, 2018). Along with the nut (true fruit), the cashew tree also bears cashew apple (CA, pseudo fruit) which accounts for about 90% of the total weight of the fruit (Talasila & Shaik, 2015). The CAs are

show abstract

Analysis of phthalate plasticizer migration from PVDC packaging materials to food simulants using molecular dynamics simulations and artificial neural network

Cited by 42 publications

References 32 publications

Investigation of the Compatibility and Damping Performance of Graphene Oxide Grafted Antioxidant/Nitrile-Butadiene Rubber Composite: Insights from Experiment and Molecular Simulation

Investigation of the Compatibility and Damping Performance of Graphene Oxide Grafted Antioxidant/Nitrile-Butadiene Rubber Composite: Insights from Experiment and Molecular Simulation

Active PLA Packaging Films: Effect of Processing and the Addition of Natural Antimicrobials and Antioxidants on Physical Properties, Release Kinetics, and Compostability

Efficiency of tannase enzyme for degradation of tannin from cashew apple juice: Modeling and optimization of process using artificial neural network and response surface methodology

Contact Info

Product

Resources

About