Table 1: Partition coefficients used in the human PBPK models.

C h e m i c a l s a Partition coefficient (PC)bReference
𝑃 b a 𝑃 l b 𝑃 r b 𝑃 p b 𝑃 f b 𝑃 p l b

Benzene8.192.082.081.2660.934.55[66]
Bromochloromethane10.42.812.811.0731.52[66, 77]
Bromodichloromethane26.61.151.150.4719.772.48[78, 79]
Carbon tetrachloride2.735.25.21.67131.58.57[66]
Chloroethane2.691.341.341.214.34.42[66]
Chloroform6.853.083.082.0329.61.93[66]
Dibromomethane19.93.423.422.0339.81.78[66, 77]
Dichloroethane (1,1-)4.942.192.191.0433.24.27[66]
Dichloroethane (1,2-)19.51.831.831.217.649.25[66]
Dichloroethylene (1,1-)0.815.465.462.5384.694.82[66, 77]
Dichloroethylene (cis-1,2)9.851.551.550.62235.2[66]
Dichloromethane9.71.461.460.8212.41.79[80]
Ethylbenzene282.992.150.9355.613.2[67]
Hexachloroethane52.47.047.041.4363.4156[66]
Hexane (n-)2.135.25.22.91591.89[47]
Isoprene0.752.572.451.978211.84[52]
Methyl chloride2.481.41.40.395.443.04[66]
Pentachloroethane50.35.175.171.4481.921.7[66, 77]
Styrene522.75.715030.2[50]
Tetrachloroethane (1,1,1,2-)30.22.922.921.3171.137.3[66]
Tetrachloroethane (1,1,2,2-)1161.691.690.8732.4714.3[66]
Toluene15.65.365.361.7765.413.8[67]
Trichloroethane (1,1,2-)35.72.052.050.6440.310.1[66]
Trichloroethylene8.113.353.351.2468.35.73[66]
Vinyl chloride1.161.381.381.8117.24.87[66]
Xylene (m-)26.43.443.441.5970.415.1[67]
Bromoform102.32.062.061.1240.42.44[78, 79]
Dibromochloromethane49.22.562.561.1338.961.48[78, 79]
Dichloroethylene (trans-1,2-)6.041.481.480.5824.511.7[66]
Ethylene0.222.052.182.958.731.05[59]
Furan6.590.90.90.649.722.75[56]
Halothane3.32.422.422.9144.25.82[58]
Propylene0.441.091.21.2511.71.52[54]
Tetrachloroethylene10.35.885.883.1119.111.1[57]
Trichloroethane (1,1,1-)2.531.243.43.4103.921.7[48]
Trimethylbenzene (1,2,4-)854.44.42.1110919[61]
Xylene (o-) 34.93.093.091.4753.822.6[66]

a Chemicals in italics were not included in the dataset for the calibration of the model.
b 𝑃 b a : blood : air PC; 𝑃 l b : liver blood PC; 𝑃 r b  : richly perfused tissues : blood PC; 𝑃 p b : poorly perfused tissues : blood PC; 𝑃 f b : fat : blood PC; 𝑃 p l b : phospholipids : blood PC.