DOI: 10.5281/zenodo.883072
title: Diffusion Coefficients On Amorphous Polystyrene And Modelling Of Migration Levels From Plastic Packaging

description: This dataset is actually supplementary data of the scientific article:

Martinez-Lopez, Brais; Gontard, Natalie and Peyron, Stephane "Worst case prediction of additives migration from polystyrene for food safety purposes: a model update" in Food Additives and Contaminants Part A, doi:10.1080/19440049.2017.1402129.

If you use it, please cite it using the reference file we have provided.

This description is the same as in the file "readme.txt", included in the upload.

List of files:


	The file database_D contains the experimental diffusivity data for amorphous polystyrene used for the figure 1b. It is a spreadsheet file with two tabs. In the first tab, the diffusion coefficients can be found by choosing molecule family (and the publication were they were found) and temperature in celsius degrees. The second tab contains the same diffusivity data, but they are ranged by increasing molecular weight and temperature. This file is available in open document (.ods) and microsoft excel (.xlsx) formats.
	The file migration modelling is also a spreadsheet file, and contains several tabs. The first tab (diffusion coefficient) is an implementation of equation 1, the predictive model for overestimated diffusion coefficients. The given Ap and tau parameter sets are the ones specified in Table 2 for amorphous polystyrene. The second tab (migration levels) is an implementation of equation 3, the solution to Fick's second law that is used to predict migration levels in food, for pre-selected values of alpha (equation 5). The tabs labeled alpha =... contain the sums used in the equation, whereas the tab "roots" contains the first 200 roots of trascendental equation 4, needed to calculate the sum or terms. This file is also available in open document (.ods) and microsoft excel (.xlsx) formats.
	The file "table.pdf" sums the main characteristics of the molecule families, together with the references where they were found (in the second page).
	The file reference.bib contains the reference that should be cited if you use this dataset for your own work.
	Finally, the file readme.txt contains this very same description.


These files have undergone thorough check, so there should not be any mistakes. In the rare event that you find one, please report it to the author so it can get fixed.

bramar@food.dtu.dk

Brais Martínez López, PhD<br>
Assistant professor<br>
DTU Fødevareinstituttet<br>
Danmarks Tekniske Universitet<br>
Søltofts Plads<br>
Bygning 227<br>
2800 Kgs. Lyngby
description: {"references": ["Oglielo et al 2013, Temperature-induced transition of the diffusion mechanism of n-hexane in ultra-thin polystyrene films, resolved by in-situ Spectroscopic Ellipsometry", "Bernardo 2012, Diffusivity of alkanes in polystyrene", "Bernardo 2013, Diffusivity of alcohols in amorphous polystyrene", "Bernardo et al. 2012, Diffusivity of small molecules in polymers: Carboxylic acids in polystyrene", "Dole et al. 2005, Typical diffusion behaviour in packaging polymers - application to functional barriers", "Martinez-Lopez et al. 2014, Determination of mass transport properties in food/packaging systems by local measurement with Raman microspectroscopy", "Martinez-Lopez et al. 2016, Developing a Macroscopic Mechanistic Model for Low Molecular Weight Diffusion through Polymers in the Rubbery State", "Tseng et al. 2000, Tracer diffusion in thin polystyrene films", "Begley et al. 2005, Evaluation of migration models that might be used in support of regulations for food-contact plastics"]}