SELECTED PUBLICATIONS (in connection with the content of this site)

Partition and activity coefficients (effects of migrants, polymers, food simulants, temperature) >>Getting started

•   Prediction of partition coefficients for bulky solutes
     Vitrac O., Gillet G., (2010). An Off-Lattice Flory-Huggins Approach of the Partitioning of Bulky Solutes between Polymers and Interacting Liquids. Journal of Chemical Reactor Engineering, 8(A6).

•   Partitioning in complex simulants (Is water-ethanol a robust simulant of fatty foods?)
     Gillet G., Vitrac O., Desobry S. (2010). Prediction of Partition Coefficients of Plastic Additives between Packaging Materials and Food Simulants. Industrial & Engineering Chemistry Research, 49(16), 7263-7280.

•   What is partitioning? a molecular study
     Gillet G., Vitrac O., Desobry S. (2009). Prediction of Solute Partition Coefficients between Polyolefins and Alcohols Using a Generalized Flory―Huggins Approach. Industrial & Engineering Chemistry Research, 48(11), 5285-5301.

•   Overview of a taylored method to calculate partition coefficients
     Gillet G., Vitrac O., Desobry S. (2008). Prediction of partition coefficients between food simulants and packaging materials using molecular simulation and a generalized Flory-Huggins approach. Computer Aided Chemical Engineering, 25, 811-816.

•   How to extract partition coefficients when equilibrium is not reached/reachable
     Ducruet V., Vitrac O., Saillard P., Guichard E., Feigenbaum A., Fournier N. (2008). Sorption of aroma compounds in PET and PVC during the storage of a strawberry syrup. Food Additives and Contaminants Part a-Chemistry Analysis Control Exposure & Risk Assessment, 24(11), 1306-1317.

Diffusion and interfacial mass transfer coefficients >>Getting started

•   Scaling of diffusion and activation: a simulation study
    Durand M., Meyer, H., Benzerara, O., Baschnagel, J., Vitrac, O. (2010). Molecular dynamics simulations of the chain dynamics in monodisperse oligomer melts and of the oligomer tracer diffusion in an entangled polymer matrix Journal of Chemical Physics, 132(19).

•   Entropic trapping in polymers: why diffusion coefficients are so spread in plastic materials?
    Vitrac O. and Hayert M. (2007).Effect of the distribution of sorption sites on transport diffusivities: a contribution to the transport of medium-weight-molecules in polymeric materials Chemical Engineering Science., 62(9), 2503-2521

•   QSPR-MS: Robust estimates of diffusion coefficients (with uncertainty assessment and classification of diffusing molecules)
    Vitrac O., Lézervant J. and Feigenbaum A. (2006). Application of decision trees to the robust estimation of diffusion coefficients in polyolefines. Journal of Applied Polymer Science,101(4), 2167-2186.

•   DATA: Activation energies of diffusion coefficients
    P. Dole, A. Feigenbaum, C. de la Cruz,CARLOS S. Pastorelli, P. Paseiro, T. Hankemeier, Y. Voulzatis, S. Aucejo, P. Saillard, C.Papaspyrides (2006). Typical diffusion behaviour in packaging polymers application to functional barriers, Food additives and contaminants, 23(2), 202-211.

•   DATA: Diffusion coefficients in PET (below Tg)
    P.Y. Pennarun, P. Dole, A. Feigenbaum (2004). Functional Barriers in PET Recycled Bottles. Part I. Détermination of Diffusion Coefficients in Bioriented PET with and Without Contact with Food Simulants, Journal of Applied Polymer Science, 92, 2845-2858.

•   DATA: Diffusion coefficients in PET (above Tg, include activation energies)
    P.Y. Pennarun, P. Dole, A. Feigenbaum (2004). Functional Barriers in PET Recycled Bottles. Part II. Diffusion of Pollutants During Processing, Journal of Applied Polymer Science, 92, 2859-2870.

•   DATA: Partition and mass transfer coefficients
    Vitrac O., Mougharbel A. and Feigenbaum A. (2007). Interfacial mass transport properties which control the migration of packaging constituents into foodstuffs. Journal of Food Engineering,79(3),1048-1064.

•   General methodology to identify transport properties from desorption kinetics.
    Vitrac O. and Hayert M. (2006). Identification of Diffusion Transport Properties from Desorption/Sorption Kinetics: An Analysis Based on a New Approximation of Fick Equation during Solid-Liquid Contact. Industrial & Engineering Chemistry Research, 45, 7941-7956.

RISK approaches >>Getting started

•   Probabilistic approach of the desorption of packaging substances
    Vitrac O. and Hayert M. (2005). Risk assessment of migration from packaging materials into foodstuffs. AIChE Journal, 51(4), 1080-1095.

•   Application of MIGRARISK to 12 real packaged food products
    Vitrac O., Challe B., Leblanc J.-C. and Feigenbaum A.F. (2007). Risk of contamination of packed foods by substances from the plastic contact layer: a generic quantitative methodology at the scale of private households. Food Additives and Contaminants, 24(1), 75-94

•   Application of EXPOSRISK: assessment of consumer exposure to styrene from yougurt pots
    Vitrac O. and Leblanc J.-C.(2007). Exposure of consumers to plastic packaging materials: assessment of the contribution of styrene from yoguurt pots, Food Additives and Contaminants, 24(2), 194-215.

Recycled materials >>Getting started

•   Applications of PROCESS and STORAGE
    Feigenbaum A., Dole P., Aucejo S., Dainelli D., de la Cruz Garcia C., Hankemeier T., N'Gono1 Y., Papaspyrides C.D., Paseiro P., Pastorelli S., Pavlidou S., Pennarun P.Y., Saillard P., Vidal L., Vitrac O., Voulzatis Y. (2005). Functional Barriers: properties and evaluation, Food Additives and Contaminants, 22(10), 956-967.

•   An extension of PROCESS and STORAGE
    P. Dole, Y. Voulzatis, O. Vitrac, A. Reynier, T. Hankemeier, S. Aucejo, A. Feigenbaum (2006) Modelling of migration from multi-layers and functional barriers: Estimation of parameters, Food Additives and Contaminants, 23(10), 1038-1052.

Tools and methods for the design of safe food packaging materials

•   A new design method involving combining modeling and simulation (compatible with ISO 22000 standards)
    O. Vitrac and M. Hayert. Design of safe food packaging under uncertainty In "New trends in chemical engineering research", Ed. L. P. Berton, Nova Science Publishers, New York, 2007, p251-292.

Tools for compliance testing. Why to combine deformulation and prediction strategies?. >>Getting started

•   A rapid stratedy for the deformulation of polymers (with compliance emphasis)
     Gillet G., Vitrac O., Desobry S. (2011). A fast method to assess the composition of a polyolefin: an application to compliance testing of food contact materials.  Journal of Applied Polymer Science, 119(3), 1493-1515.

•   An overall discussion on the real efficiency od modeling
     Gillet G., Vitrac O., Tissier D., Saillard P., Desobry S. (2009). Development of decision tools to assess migration from plastic materials in contact with food. Food Additives and Contaminants Part a-Chemistry Analysis Control Exposure & Risk Assessment, 26(12), 1556-1573.

©2010 INRA\Olivier Vitrac