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 6

Area under the curve for four metabolic scenarios, for VOCs in the evaluation dataset.

	24 h Area under the curve (mg/L-h)
Chemicals	Metabolic scenario^a
	𝐸min	𝐸max	LMCI	UMCI
Bromoform	2.122	0.267	0.434	0.328
Dibromochloromethane	3.114	0.45	0.7	0.527
Dichloroethylene (trans-1,2-)	0.472	0.149	0.185	0.16
Ethylene	5.87×10^−3	4.08×10^−3	4.55×10^−3	4.23×10^−3
Furan	0.388	0.113	0.131	0.118
Halothane	0.523	0.22	0.325	0.266
Propylene	1.76×10^−2	1.16×10^−2	1.3×10^−2	1.21×10^−2
Tetrachloroethylene	0.953	0.266	0.363	0.291
Trichloroethane (1,1,1-)	0.271	0.125	0.184	0.15
Trimethylbenzene (1,2,4-)	1.577	0.249	0.425	0.395
Xylene (o-)	1.297	0.218	0.325	0.248

^a: 𝐸_min: no metabolism; 𝐸_max: maximum hepatic extraction; LMCI and UMCI: lower and upper bound of the 95% mean confidence interval, respectively.