Table 3.

In silico-predicted biochemical and distribution parameters of the phenols for the rat

Parameter	Phenol	p-Fluoro	p-Heptyloxy	p-Methylketo
Fu (pH 7.4; –)a	0.38	0.31	0.03	0.28
Partition coefficientsb
Liver–plasma	0.81	0.96	7.99	0.64
Intestine–plasma	0.97	1.20	11.57	0.74
Adipose–plasma	0.83	1.42	84.38	0.39
Placenta–plasmac	0.81	0.96	7.99	0.64
Foetus–foetal plasmad	0.76	0.89	6.92	0.61
Body remaining–plasma	0.75	0.87	6.67	0.61
Blood–plasmae	0.72	0.70	1.48	0.67

^aFraction unbound to plasma proteins (Fu). Calculated with Simcyp model (Simcyp 2015)

^bCalculated with algorithms of Berezhkovskiy (2004)

^cAssumed to be the same as the partition coefficient of the liver

^dWhole body–plasma partition coefficient without adipose tissue (volume weighted)

^eCalculated with algorithms of Paixão et al. (2009)