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Table 1 ISD3 simulation parameters for the 20 nm and 110 nm systems

From: ISD3: a particokinetic model for predicting the combined effects of particle sedimentation, diffusion and dissolution on cellular dosimetry for in vitro systems

Parameters

20 nm system

110 nm system

Fitted

Parameter?

Liquid media characteristics

 Media height, L (m)

0.00315

0.00315

No

 Media volume, V (mL)

3

3

No

 Media temperature, T (K)

310

310

No

 Media viscosity, μ(N s/m2)

0.00074

0.00074

No

 Media density, ρ f (g/mL)

1

1

No

 Surface area, A (m2)

0.000952

0.000952

No

Initial particle characteristics

 Particle state

Primary particles coated with proteins

Primary particles coated with proteins

 

 Primary particle size / diameter, d p (nm)

20

110

No

 Primary particle density, ρ p (g/cm3)

10

10

No

 Thickness of protein layer, ΔR c (nm)

12

22.5

No

 Effective diameter, d pc  = d p  + 2ΔR c (nm)

44

155

No

 Effective density, ρ pc (g/cm3)

1.583

1.914

No

Numerical grid spacing and time discretization

 Grid spacing along particle diameter, ΔD p (nm)

1

1

No

 Grid spacing along media height, Δx (m)

3.1532E-6

3.1532E-6

No

 Total simulation time, tmax (h)

24

24

No

Parameters of the dissolution model

P0(FBS %)

10

10

No

 Rate constant for the transfer of ions from the particle surface to the free ion state, k f (mL nm− 2 h− 1)

6.00E-18

6.00E-18

Yes

 Saturated concentration of free ions in solution, \( {C}_{sat}^{diss,f} \)(μg/mL)

1

1

Yes

 Rate constant for the slow transfer of ions from the particle surface to the proteins, k p (mL nm− 2 h− 1)

3.00E-17

3.00E-17

Yes

 Rate constant for the initial fast transfer of silver ions from the particle surface to the protein-bound state, kp2(mL nm− 2 h− 1)

1.00E-15

1.00E-15

Yes

 Rate constant for the transfer of free ions from solution to the protein-bound state, kf2p(ug− 1 mL h− 1)

0.0114

0.0114

Yes

 Rate constant for the transfer of ions from the protein-bound state to the free ion state, kp2f(ug− 1 mL h− 1)

0.016

0.016

Yes

n (μg mL−1 FBS%− 1)

0.4

0.4

Yes

n2(μg mL− 1 FBS%− 1)

0.19822

0.19822

Yes

Parameters of the cell uptake model for ions

 Diffusion coefficient, D12(cm2/h)

9.02e-9

9.02e-9

Yes

 Cell membrane thickness,Dis12(cm)

7.8e-7

7.8e-7

Yes

 Cell:media silver ion partition coefficient, PC21

25.8

25.8

Yes

 Cell volume, V cell (mL)

1.936e-3

1.936e-3

No