Table 1.

Parameters of the HepaRG virtual cell model included in the PBK model.

Parameter type	Abbreviation used in the model	Value	Units	Ref.
Mass fraction of compartment fx (aq-aqueous, L-lipids, P-proteins)	faq	0.72	% weight	(Zaldívar Comenges et al., 2016)
	fL	0.012
	fP	0.268
Uptake rate	rup	35.208	L m− 2 h− 1
Elimination rate	rel	35.208	L m− 2 h− 1
Wet weight	W	1.79 ∙ 10− 9	g
Volume of the cell	V	1.67 ∙ 10− 15	m3
Cell cyclea duration	G1	849	h
Mortality	M	1.19 ∙ 10− 6	h− 1

Phase I & II metabolism: (from Punt et al., 2009)
	Vmaxb	Kmc
1′-Hydroxyestragole	1.4	21
4′Allylephenol	0.7	290
Estragole-2′,3′-oxide	1.6	83
3′-Hydroxyanethole	2.6	350
1′-Hydroxyestragole glucuronidation	0.6	708
1′-Oxoestragole	9.4	354
1′-Sulfooxyestragole	0.06	727

^aHepaRG cell do not proliferate the models keeps only one cell cycle step G1.

^bScaled Vmax (app) expressed as μmol h^− 1 (g tissue)^− 1, calculated from the in vitro Vmax based on a microsomal protein yield of 32 mg/g tissue for liver and an S9 protein yield of 143 mg/g liver (Punt et al., 2009).

^cK_m in μM.