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Use of Migration Modelling for food contact materials - SML Training Exercises

Monolayer Packaging

  • High diffusivity polymer, e.g. LDPE
  • Aqueous contact medium
  • Lipophilic substance
  • Upper limit simulation

Start SML 5 Software

Create new packaging

Create new packaging

Select packaging geometry

Select geometry or input area and volume

Select geometry or input area and volume

Create new article

One packaging is formed from one or more articles

One packaging is formed from one or more articles

Add layers

Minimum two, one of which is contact medium, e.g. food

Minimum two, one of which is contact medium, e.g. food

Add layers

Add layers

Add substances

Minimum one

Minimum one

Add substances

Add substance

Define Layer 1

Select polymer from database, e.g. LDPE

Select polymer from database, e.g. LDPE

Define Layer 1

Assign polymer to layer

Assign polymer to layer

Define Layer 1

Input layer thickness, e.g. 1000µm

Input layer thickness, e.g. 1000µm

Define Layer 2

Select 'contact medium' for second, i.e. last layer

Select 'contact medium' for second, i.e. last layer

Define Layer 2

Layer thickness is calculated automatically

Layer thickness is calculated automatically

Define Layer 2

Select 'food group' for layer 2, e.g. ethanol 10%

Select 'food group' for layer 2, e.g. ethanol 10%

Define Layer 2

Select ethanol 10% for contact medium

Select ethanol 10% for contact medium

Define Substance 1

Select substance 1 from database, e.g. Irganox 1076

Select substance 1 from database, e.g. Irganox 1076

Define Substance 1

Assign Irganox 1076 to substance 1

Assign Irganox 1076 to substance 1

Define Substance 1 - CP,0

Assign concentration of Irganox 1076 in each layer e.g. 500 ppm in layer 1 (LDPE)

Assign concentration of Irganox 1076 in each layer e.g. 500 ppm in layer 1 (LDPE)

Define Substance 1 - DP

Assign diffusion coefficient of Irganox 1076 in each layer e.g. estimation by Piringer approach (based on AP-value) (default value DF = 1e-4cm2/s in contact medium)

Assign diffusion coefficient of Irganox 1076 in each layer e.g. estimation by Piringer approach (based on A<sub>P</sub>-value) (default value D<sub>F</sub> = 1e-4cm<sup>2</sup>/s in contact medium)

Define Substance 1 - KP,F

Assign partition coefficient of Irganox 1076 between layer e.g. estimation by POW approach (only between food contact layer and contact medium)

Assign partition coefficient of Irganox 1076 between layer e.g. estimation by P<sub>OW</sub> approach (only between food contact layer and contact medium

Summary and Run prediction

  • 1 Packaging (rectangular: area 600cm2, volume 1000cm2)
  • 1 Article (area 600cm2)
  • 2 Layers
    • LDPE, 1000µm
    • Contact medium: ethanol 10%
  • 1 Substance
    Irganox 1076; molecular weight 530.88 g/mol; 500ppm
    • Concentration in all layers
    • Diffusion coefficient in all layers
    • Partitioning between all layers

Run prediction

Run prediction

e.g. iso / 10 days at 20C

e.g. iso / 10 days at 20C

Output

Output

Monolayer Packaging

  • Medium diffusivity polymer, e.g. PP
  • Aqueous contact medium
  • Lipophilic substance
  • Upper limit simulation

Define Layer 1

Select polymer from database, e.g. PP

Select polymer from database, e.g. PP

Define Layer 1

Assign polymer to layer

Assign polymer to layer

Run prediction

Run prediction

e.g. iso / 10 days at 20C

E.g. iso / 10 days at 20C

Output

Output

Comparison output

Create new comparison output

Create new comparison output

Comparison output

Comparison output

Monolayer Packaging

  • Medium diffusivity polymer, e.g. PP
  • Fatty contact medium
  • lipophilic substance
  • Upper limit simulation

Define Layer 2

Change 'food group' for layer 2, e.g. vegetable oil

Change 'food group' for layer 2, e.g. vegetable oil

Define Layer 2

Select vegetable oil for contact medium

Select vegetable oil for contact medium

Run prediction

Run prediction

e.g. iso / 10 days at 20C

E.g. iso / 10 days at 20C

Output

Output

Comparison output

Create new comparison output

Create new comparison output

Comparison output

Comparison output

Multilayer Packaging

  • Printed medium diffusivity polymer, e.g. PP
  • Fatty contact medium
  • Lipophilic substances
  • Realistic simulation

Create Multilayer Packaging

Two layers: ink/PP

Two layers: ink/PP

Add layers

Add layers

Add substances

Add substances

Define Layer 3

Select polymer from database, e.g. Nitrocellulose

Select polymer from database, e.g. Nitrocellulose

Define Layer 3

Assign polymer to layer

Assign polymer to layer

Define Layer 3

Input layer thickness, e.g. 2µm

Input layer thickness, e.g. 2µm

Define Layers 1-3

Select 'Realistic case' for all polymer layers

Select 'Realistic case' for all polymer layers

Define Substance 2

Select substance 2 from database, e.g. DEHA

Select substance 2 from database, e.g. DEHA

Define Substance 2

Assign DEHA to substance 2

Assign DEHA to substance 2

Define Substance 2 - CP,0

Assign concentration of DEHA in each layer e.g. 40000ppm in layer 3 (Nitrocellulose)

Assign concentration of DHEA in each layer e.g. 40000ppm in layer 3 (Nitrocellulose)

Define Substance 2 - DP

Assign diffusion coefficient of DEHA in each layer
e.g. estimation by Interpolation based on Tg in ink,
e.g. estimation by Piringer approach in PP

Assign diffusion coefficient of DEHA in each layer e.g. estimation by Interpolation based on T<sub>g</sub> in ink, e.g. estimation by Piringer approach in PP

Define Substance 2 - KP,F

Assign partition coefficient of DEHA between layers
e.g. estimation by POW approach (PP / contact medium
e.g. Known - K = 1 between ink and PP

Assign partition coefficient of DEHA between layers

Summary and Run prediction

  • 1 Packaging (recuangular; area 600cm2, volume 1000cm2)
  • 1 Article (area 600cm2)
  • 3 layers
    • ink (NC), 2µm
    • PP, 1000 µm
    • Contact medium; vegetable oil
  • 2 Substances
    Irganox 1076; 530.88 g/mol; 500 ppm in PP
    DEHA; 370.58 g/mol; 40000 ppm in ink
    • Concentration in all layers
    • Diffusion coefficient in all layers
    • Partitioning between all layers

    Run prediction

    Run prediction

    e.g. step / 1 hour at 121C followed by 10 days at 40C

    e.g. step / 1 hour at 121C followed by 10 days at 40C

    Output

    Output

    Multilayer Packaging

    • Printed low diffusivity polymer, e.g. PET
    • Fatty contact medium
    • Lipophilic substances

    Define Layer 1

    Select polymer from database, e.g. PET

    Select polymer from database, e.g. PET

    Define Layer 1

    Assign polymer to layer

    Assign polymer to layer

    Define Layer 1

    Input layer thickness, e.g. 12µm

    -

    Run prediction

    Run prediction

    e.g. step / 1 hour at 121C followed by 10 days at 40C

    e.g. step / 1 hour at 121C followed by 10 days at 40C

    Output

    Output

    Comparison output

    Create new comparison output

    Comparison output

    Comparison output

    Comparison output

    AKTS-SML Help File - Table of Contents

    AKTS-SML Help File - Table of Contents

     


     


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