Quantitative Property-Property Relationship for Screening-Level Prediction of Intrinsic Clearance of Volatile Organic Chemicals in Rats and Its Integration within PBPK Models to Predict Inhalation Pharmacokinetics in Humans

Table 1

Partition coefficients used in the human PBPK models.

Chemicals^a	Partition coefficient (PC)^b						Reference
	𝑃ba	𝑃lb	𝑃rb	𝑃pb	𝑃fb	𝑃plb
Benzene	8.19	2.08	2.08	1.26	60.93	4.55	[66]
Bromochloromethane	10.4	2.81	2.81	1.07	31.5	2	[66, 77]
Bromodichloromethane	26.6	1.15	1.15	0.47	19.77	2.48	[78, 79]
Carbon tetrachloride	2.73	5.2	5.2	1.67	131.5	8.57	[66]
Chloroethane	2.69	1.34	1.34	1.2	14.3	4.42	[66]
Chloroform	6.85	3.08	3.08	2.03	29.6	1.93	[66]
Dibromomethane	19.9	3.42	3.42	2.03	39.8	1.78	[66, 77]
Dichloroethane (1,1-)	4.94	2.19	2.19	1.04	33.2	4.27	[66]
Dichloroethane (1,2-)	19.5	1.83	1.83	1.2	17.64	9.25	[66]
Dichloroethylene (1,1-)	0.81	5.46	5.46	2.53	84.69	4.82	[66, 77]
Dichloroethylene (cis-1,2)	9.85	1.55	1.55	0.62	23	5.2	[66]
Dichloromethane	9.7	1.46	1.46	0.82	12.4	1.79	[80]
Ethylbenzene	28	2.99	2.15	0.93	55.6	13.2	[67]
Hexachloroethane	52.4	7.04	7.04	1.43	63.4	156	[66]
Hexane (n-)	2.13	5.2	5.2	2.9	159	1.89	[47]
Isoprene	0.75	2.57	2.45	1.97	82	11.84	[52]
Methyl chloride	2.48	1.4	1.4	0.39	5.44	3.04	[66]
Pentachloroethane	50.3	5.17	5.17	1.44	81.9	21.7	[66, 77]
Styrene	52	2.7	5.7	1	50	30.2	[50]
Tetrachloroethane (1,1,1,2-)	30.2	2.92	2.92	1.31	71.1	37.3	[66]
Tetrachloroethane (1,1,2,2-)	116	1.69	1.69	0.87	32.47	14.3	[66]
Toluene	15.6	5.36	5.36	1.77	65.4	13.8	[67]
Trichloroethane (1,1,2-)	35.7	2.05	2.05	0.64	40.3	10.1	[66]
Trichloroethylene	8.11	3.35	3.35	1.24	68.3	5.73	[66]
Vinyl chloride	1.16	1.38	1.38	1.81	17.2	4.87	[66]
Xylene (m-)	26.4	3.44	3.44	1.59	70.4	15.1	[67]
Bromoform	102.3	2.06	2.06	1.12	40.4	2.44	[78, 79]
Dibromochloromethane	49.2	2.56	2.56	1.13	38.96	1.48	[78, 79]
Dichloroethylene (trans-1,2-)	6.04	1.48	1.48	0.58	24.5	11.7	[66]
Ethylene	0.22	2.05	2.18	2.95	8.73	1.05	[59]
Furan	6.59	0.9	0.9	0.64	9.72	2.75	[56]
Halothane	3.3	2.42	2.42	2.91	44.2	5.82	[58]
Propylene	0.44	1.09	1.2	1.25	11.7	1.52	[54]
Tetrachloroethylene	10.3	5.88	5.88	3.1	119.1	11.1	[57]
Trichloroethane (1,1,1-)	2.53	1.24	3.4	3.4	103.9	21.7	[48]
Trimethylbenzene (1,2,4-)	85	4.4	4.4	2.11	109	19	[61]
Xylene (o-)	34.9	3.09	3.09	1.47	53.8	22.6	[66]

^a Chemicals in italics were not included in the dataset for the calibration of the model.
^b𝑃_ba: blood : air PC; 𝑃_lb: liver blood PC; 𝑃_rb : richly perfused tissues : blood PC; 𝑃_pb: poorly perfused tissues : blood PC; 𝑃_fb: fat : blood PC; 𝑃_plb: phospholipids : blood PC.