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IndusChemFate Lite PBTK
Independent Features
| Name | Units | Range | Description | Type | Actions |
|---|---|---|---|---|---|
dens_0 | mg/cm^3 or g/L | Density of substance 0 | FLOAT | ||
mw_0 | g/mol | Molecular Weight of substance 0 | FLOAT | ||
vpPa_0 | Pa | Vapor Pressure of substance 0 | FLOAT | ||
lkow_0 | Log(Kow) of substance 0 in blood (pH=7.4) | FLOAT | |||
DermLKow | Log(Kow) of substance 0 in skin (pH=5.5) | FLOAT | |||
wsol_0 | mg/L | Water solubility of substance 0 | FLOAT | ||
Resorpt_0 | - | Resorption tubuli fraction of substance 0 | FLOAT | ||
FracHpRt_0 | - | Enterohepatic removal fraction for substance 0 (relative to liver venous blood) | FLOAT | ||
dens_1 | mg/cm^3 or g/L | Density of substance 1 | FLOAT | ||
mw_1 | g/mol | Molecular weight of substance 1 | FLOAT | ||
vpPa_1 | Pa | Vapor pressure of substance 1 | FLOAT | ||
lkow_1 | Log(Kow) in blood for substance 1 (pH=7.4) | FLOAT | |||
wsol_1 | mg/L | Water solubility of substance 1 | FLOAT | ||
Resorpt_1 | - | Resorption tubuli fraction of substance 1 | FLOAT | ||
FracHpRt_1 | - | Enterohepatic removal fraction for substance 1 (relative to liver venous blood) | FLOAT | ||
scenario | - | Organism for the simulation
Human Subjects
1. Normal man (in rest) - 70 kg
2. Obese man (in rest) - 80 kg
3. Normal man (light work) - 70 kg
4. Obese man (light work) - 80 kg
5. Normal woman (in rest) - 60 kg
6. Obese woman (in rest) - 70 kg
7. Normal woman (light work) - 60 kg
8. Obese woman (light work) - 70 kg
9. Normal child (in rest) - 16 kg
10. Obese child (in rest) - 20 kg
11. Normal child (playing) - 16 kg
12. Obese child (playing) - 20 kg
Experimental Animals
13. Mouse (experimental study)- 0.03 kg
14. Rat (experimental study) - 0.3 kg | INTEGER | ||
body_weight | Kg | Body weight of organism | FLOAT | ||
Temp | °C | Skin Temperature (Usually 25 °C) | FLOAT | ||
SkinArea | cm2 | Affected skin area | FLOAT | ||
RespProt | - | Respiratory protection factor | FLOAT | ||
DermProt | - | Dermal protection factor (air tight clothing) | FLOAT | ||
DecrBolusRt | 1/hour | Absorption rate into intestinal tissue | FLOAT | ||
N_subs | - | Number of substances in the simulation.
1 -> Simulate only parent substance (substance 0)
2 -> Simulate parent substance and first metabolite (substances 0 and 1) | INTEGER | ||
Cexp | mg/m3 | Concentration of parent substance in air (airborne exposure) | FLOAT | ||
Cexp_times | hours | Time points at which Cexp changes. | FLOAT | ||
DeposRate | mg/cm2/hour | Skin Deposition rate of pure substance 0 (Dermal exposure) | FLOAT_ARRAY | ||
DeposRate_times | hours | Time points at which DeposRate changes | FLOAT_ARRAY | ||
OralDose | mg/kg bodyweight | Bolus dose to stomach of parent substance 0 | FLOAT | ||
OralDose_times | hours | Time points at which OralDose is administered | FLOAT | ||
Vmax_Liver_0 | µmol/kg tissue/hr | Maximum velocity of metabolism of substance 0 in Liver (Decrease of substance 0) | FLOAT | ||
Vmax_p_Liver_0 | µmol/kg tissue/hr | Maximum velocity of production of substance 1 from substance 0 in liver | FLOAT | ||
Km_Liver_0 | µmol/L | Michaelis-Menten constant of substance 0 in liver | FLOAT | ||
sim.start | hours | Initial time point of simulation | FLOAT | ||
sim.end | hours | Final time point of simulation | FLOAT | ||
sim.step | hours | Time step of simulation | FLOAT |
Dependent Features
| Name | Units | Description | Type | Actions |
|---|---|---|---|---|
| M_Adip_0 | μmol | Amount of substance 0 in adipose | FLOAT | |
| M_Adip_1 | μmol | Amount of substance 1 in adipose | FLOAT | |
| M_Bone_0 | μmol | Amount of substance 0 in bone | FLOAT | |
| M_Bone_1 | μmol | Amount of substance 1 in bone | FLOAT | |
| M_Brain_0 | μmol | Amount of substance 0 in brain | FLOAT | |
| M_Brain_1 | μmol | Amount of substance 1 in brain | FLOAT | |
| M_Heart_0 | μmol | Amount of substance 0 in heart | FLOAT | |
| M_Heart_1 | μmol | Amount of substance 1 in heart | FLOAT | |
| M_Kidney_0 | μmol | Amount of substance 0 in kidney | FLOAT | |
| M_Kidney_1 | μmol | Amount of substance 1 in kidney | FLOAT | |
| M_Intestine_0 | μmol | Amount of substance 0 in intestine | FLOAT | |
| M_Intestine_1 | μmol | Amount of substance 1 in intestine | FLOAT | |
| M_Liver_0 | μmol | Amount of substance 0 in liver | FLOAT | |
| M_Liver_1 | μmol | Amount of substance 1 in liver | FLOAT | |
| Cinh_0 | µmol/L | Concentration of inhaled substance 0 (after applying the RespProt factor) | FLOAT | |
| M_Lung_0 | μmol | Amount of substance 0 in lung | FLOAT | |
| M_Lung_1 | μmol | Amount of substance 1 in lung | FLOAT | |
| M_Muscle_0 | μmol | Amount of substance 0 in muscle | FLOAT | |
| M_Muscle_1 | μmol | Amount of substance 1 in muscle | FLOAT | |
| M_Skin_0 | μmol | Amount of substance 0 in skin | FLOAT | |
| M_Skin_1 | μmol | Amount of substance 1 in skin | FLOAT | |
| DeposRate | mg/cm2/hour | Skin Deposition rate of pure substance 0 (Dermal exposure) | FLOAT | |
| StratCornAdd | μmol | Added amount of substance 0 in Stratum Corneum (Dermal exposure) | FLOAT | |
| StratCornDecr | μmol | Decreased amount of substance 0 in Stratum Corneum (Dermal exposure) | FLOAT | |
| EvapReal | μmol | Evaporated amount of substance 0 from skin surface | FLOAT | |
| EvapSC | μmol | Evaporated amount of substance 0 from stratum corneum | FLOAT | |
| Sum_Skin_Air | µmol/Kg bodyweight | Total intake through skin from the airborne exposure | FLOAT | |
| Sum_Skin_Liq | µmol/Kg bodyweight | Total intake through skin from liquid deposition on skin | FLOAT | |
| M_Marrow_0 | μmol | Amount of substance 0 in bone marrow | FLOAT | |
| M_Marrow_1 | μmol | Amount of substance 1 in bone marrow | FLOAT | |
| M_LungArt_0 | μmol | Amount of substance 0 flowing in arterial blood from lung | FLOAT | |
| M_LungArt_1 | μmol | Amount of substance 1 flowing in arterial blood from lung | FLOAT | |
| M_LungVen_0 | μmol | Amount of substance 0 in venous blood flowing to lung | FLOAT | |
| M_LungVen_1 | μmol | Amount of substance 1 in venous blood flowing to lung | FLOAT | |
| UrinExcr_0 | μmol | Amount of substance 0 excreted through the urine | FLOAT | |
| UrinExcr_1 | μmol | Amount of substance 1 excreted through the urine | FLOAT | |
| M_inhaled_0 | μmol | Inhaled amount of substance 0 | FLOAT | |
| Μ_Exh_0 | μmol | Exhaled amount of substance 0 | FLOAT | |
| Μ_Exh_1 | μmol | Exhaled amount of substance 1 | FLOAT | |
| M_IntCav_0 | μmol | Amount of substance 0 in intestinal cavity (lumen) | FLOAT | |
| M_IntCav_1 | μmol | Amount of substance 1 in intestinal cavity (lumen) | FLOAT | |
| BolusDose | μg | Amount of substance 0 in oral dose | FLOAT | |
| MassSurf | μmol | Amount of substance 0 on skin surface | FLOAT | |
| StratCorn | μmol | Amount of sabstance 0 in Stratum Corneum | FLOAT | |
| UrinVol | L | Urine Volume | FLOAT | |
| Sum_Bolus | µmol/Kg bodyweight | Total intake from oral doses | FLOAT | |
| C_Adip_0 | µmol/L | Concentration of substance 0 in adipose | FLOAT | |
| C_Adip_1 | µmol/L | Concentration of substance 1 in adipose | FLOAT | |
| C_Bone_0 | µmol/L | Concentration of substance 0 in bone | FLOAT | |
| C_Bone_1 | µmol/L | Concentration of substance 1 in bone | FLOAT | |
| C_Brain_0 | µmol/L | Concentration of substance 0 in brain | FLOAT | |
| C_Brain_1 | µmol/L | Concentration of substance 1 in brain | FLOAT | |
| C_Heart_0 | µmol/L | Concentration of substance 0 in heart | FLOAT | |
| C_Heart_1 | µmol/L | Concentration of substance 1 in heart | FLOAT | |
| C_Kidney_0 | µmol/L | Concentration of substance 0 in kindey | FLOAT | |
| C_Kidney_1 | µmol/L | Concentration of substance 1 in kindey | FLOAT | |
| C_Intestine_0 | µmol/L | Concentration of substance 0 in instestine | FLOAT | |
| C_Intestine_1 | µmol/L | Concentration of substance 1 in instestine | FLOAT | |
| C_Liver_0 | µmol/L | Concentration of substance 0 in liver | FLOAT | |
| C_Liver_1 | µmol/L | Concentration of substance 1 in liver | FLOAT | |
| C_Lung_0 | µmol/L | Concentration of substance 0 in lung | FLOAT | |
| C_Lung_1 | µmol/L | Concentration of substance 1 in lung | FLOAT | |
| C_Muscle_0 | µmol/L | Concentration of substance 0 in muscle | FLOAT | |
| C_Muscle_1 | µmol/L | Concentration of substance 1 in muscle | FLOAT | |
| C_Skin_0 | µmol/L | Concentration of substance 0 in skin | FLOAT | |
| C_Skin_1 | µmol/L | Concentration of substance 1 in skin | FLOAT | |
| C_Marrow_0 | µmol/L | Concentration of substance 0 in bone marrow | FLOAT | |
| C_Marrow_1 | µmol/L | Concentration of substance 1 in bone marrow | FLOAT | |
| C_BlungVen_0 | µmol/L | Concentration of substance 0 in venous blood flowing to lung | FLOAT | |
| C_BlungVen_1 | µmol/L | Concentration of substance 1 in venous blood flowing to lung | FLOAT | |
| C_BlungArt_0 | µmol/L | Concentration of substance 0 flowing in arterial blood from lung | FLOAT | |
| C_BlungArt_1 | µmol/L | Concentration of substance 1 flowing in arterial blood from lung | FLOAT | |
| Cblart_0 | µmol/L | Concentration of substance 0 in arterial blood | FLOAT | |
| Cblart_1 | µmol/L | Concentration of substance 1 in arterial blood | FLOAT | |
| Cblven_0 | µmol/L | Concentration of substance 0 in venous blood coming from all organs | FLOAT | |
| Cblven_1 | µmol/L | Concentration of substance 1 in venous blood coming from all organs | FLOAT | |
| Calv_0 | µmol/L | Concentration of substance 0 in alveolar air | FLOAT | |
| Calv_1 | µmol/L | Concentration of substance 1 in alveolar air | FLOAT | |
| C_Urine_0 | µmol/L | Concentration of substance 0 in urine | FLOAT | |
| C_Urine_1 | µmol/L | Concentration of substance 1 in urine | FLOAT | |
| SumTissues | µmol/Kg bodyweight | Total amount of all substances in all tissues | FLOAT | |
| SumExh | µmol/Kg bodyweight | Total amount of exhaled substances per Kg of bodyweight | FLOAT | |
| SumUrin | µmol/Kg bodyweight | Total amount of excreted through urine substances per Kg of bodyweight | FLOAT | |
| SumCav | µmol/Kg bodyweight | Total amount of substances in intestinal cavity (lumen) per Kg of bodyweight | FLOAT | |
| SumBlood | µmol/Kg bodyweight | Total amount of all substances in venous and arterial blood of all tissues per Kg of bodyweight | FLOAT | |
| Sum_Oral_Abs | µmol/Kg bodyweight | Total amount of orally absorbed amount per Kg of bodyweight | FLOAT | |
| Sum_Inhaled | µmol/Kg bodyweight | Total amount of inhaled substance per Kg of bodyweight | FLOAT | |
| Sum_Skin_Air | µmol/Kg bodyweight | Total intake through skin from the airborne exposure | FLOAT | |
| Sum_Skin_Liq | µmol/Kg bodyweight | Total intake through skin from liquid deposition on skin | FLOAT | |
| time | hours | time points of simulation | FLOAT |