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 2

Input parameters and experimental data of log 𝐶𝐿_{𝑖𝑛𝑡𝑃𝐿}.

Chemical	Input parameters			Log 𝐶𝑙aintPL (LPL/h/kg)	Ref 𝑉max, 𝐾𝑚
	Log 𝑃ow	Log 𝑃bw	Ionization potential (eV)
Benzene	1.99	0.820	9.743	0.667	[53]
Bromochloromethane	1.43	0.642	10.562	1.118	[49]
Bromodichloromethane	1.61	0.717	10.676	1.029	[46]
Carbon tetrachloride	2.44	0.988	10.985	−0.700	[24]
Chloroethane	1.58	0.438	10.410	0.987	[24]
Chloroform	1.52	0.741	10.839	1.192	[24]
Dibromomethane	1.52	0.777	10.587	1.275	[51]
Dichloroethane (1,1-)	1.76	0.624	10.577	0.974	[24]
Dichloroethane (1,2-)	1.83	0.356	10.446	0.163	[24]
Dichloroethylene (1,1-)	2.12	0.922	9.748	1.223	[24]
Dichloroethylene (cis-1,2)	1.98	0.752	9.493	0.092	[24]
Dichloromethane	1.34	0.608	10.582	0.777	[24]
Ethylbenzene	3.03	1.386	9.406	−0.334	[49]
Hexachloroethane	4.03	1.315	10.843	−1.767	[24]
Hexane (n-)	3.29	2.492	11.276	0.252	[47]
Isoprene	2.58	0.987	9.349	0.472	[52]
Methyl chloride	1.09	0.160	10.473	0.299	[24]
Pentachloroethane	3.11	1.251	10.763	−0.297	[24]
Styrene	2.89	0.889	9.130	−0.088	[50]
Tetrachloroethane (1,1,1,2-)	2.93	0.836	10.728	−0.693	[24]
Tetrachloroethane (1,1,2,2-)	2.19	0.519	10.736	0.051	[24]
Toluene	2.54	0.879	9.442	0.282	[49]
Trichloroethane (1,1,2-)	2.01	0.491	10.689	0.018	[24]
Trichloroethylene	2.47	1.192	9.368	0.916	[24]
Vinyl chloride	1.62	0.433	9.833	0.741	[24]
Xylene (m-)	3.09	1.388	9.308	0.218	[48]

^a: EXP. experimental data (references in Section 2); LMCI and UMCI: lower and upper bound of the 95% mean confidence interval, respectively.