Chen
Notes
PFOS PBK model Chen et al. 2022 (based on Chou and Lin et al. 2021 - PFOS). According to schematic representation without biliary excretion.
Overview
| key | value |
|---|---|
| Modelled species/orgamism(s) | http://purl.obolibrary.org/obo/NCBITaxon_9606 |
| Model chemical(s) | http://purl.obolibrary.org/obo/CHEBI_39421 |
| Input route(s) | no routes detected |
| Time resolution | d |
| Amounts unit | ug |
| Volume unit | L |
| Number of compartments | 6 |
| Number of species | 6 |
| Number of parameters | 29 (13 external / 16 internal) |
Diagram
Compartments
| id | name | unit | model qualifier |
|---|---|---|---|
| Stomach | Stomach | L | http://purl.obolibrary.org/obo/PBPKO_00566 |
| SI | Small intestine | L | http://purl.obolibrary.org/obo/PBPKO_00472 |
| Liver | Liver | L | http://purl.obolibrary.org/obo/PBPKO_00558 |
| Plasma | Plasma | L | http://purl.obolibrary.org/obo/PBPKO_00488 |
| Rest | Rest of the body | L | http://purl.obolibrary.org/obo/PBPKO_00450 |
| Feces | Feces | L | http://purl.obolibrary.org/obo/PBPKO_00555 |
Species
| id | name | unit | model qualifier |
|---|---|---|---|
| AST | Amount in the stomach | ug | not specified |
| ASI | Amount in the small intestine | ug | not specified |
| ALiver | Liver | ug | http://purl.obolibrary.org/obo/PBPKO_00497 |
| APlasma | Amount in plasma | ug | http://purl.obolibrary.org/obo/PBPKO_00502 |
| ARest | Amount in the rest of the body | ug | http://purl.obolibrary.org/obo/PBPKO_00501 |
| AFeces | Amount in the feces | ug | http://purl.obolibrary.org/obo/PBPKO_00275 |
Transfer equations
| id | from | to | equation |
|---|---|---|---|
| _J0 | AST | ASI | ksto * AST |
| _J1 | AST | ALiver | k0 * AST |
| _J2 | ASI | ALiver | kabs * ASI |
| _J3 | ASI | AFeces | kfe * ASI |
| _J4 | APlasma | ALiver | QL * Free * CPlasmaTotal |
| _J5 | ALiver | APlasma | QL * Free * CLiver / PL |
| _J6 | ALiver | AFeces | kbiliary * ALiver |
| _J7 | APlasma | ARest | QRest * Free * CPlasmaTotal |
| _J8 | ARest | APlasma | QRest * Free * CRest / PRest |
ODEs
\(\frac{d[\mathtt{AST}]}{dt} = - \mathit{ksto}\cdot \mathit{AST} - \mathit{k0}\cdot \mathit{AST}\)
\(\frac{d[\mathtt{ASI}]}{dt} = \mathit{ksto}\cdot \mathit{AST} - \mathit{kabs}\cdot \mathit{ASI} - \mathit{kfe}\cdot \mathit{ASI}\)
\(\frac{d[\mathtt{ALiver}]}{dt} = \mathit{k0}\cdot \mathit{AST} + \mathit{kabs}\cdot \mathit{ASI} + \mathit{QL}\cdot \mathit{Free}\cdot \mathit{CPlasmaTotal} - \frac{\mathit{QL}\cdot \mathit{Free}\cdot \mathit{CLiver}}{\mathit{PL}} - \mathit{kbiliary}\cdot \mathit{ALiver}\)
\(\frac{d[\mathtt{APlasma}]}{dt} = - \mathit{QL}\cdot \mathit{Free}\cdot \mathit{CPlasmaTotal} + \frac{\mathit{QL}\cdot \mathit{Free}\cdot \mathit{CLiver}}{\mathit{PL}} - \mathit{QRest}\cdot \mathit{Free}\cdot \mathit{CPlasmaTotal} + \frac{\mathit{QRest}\cdot \mathit{Free}\cdot \mathit{CRest}}{\mathit{PRest}}\)
\(\frac{d[\mathtt{ARest}]}{dt} = \mathit{QRest}\cdot \mathit{Free}\cdot \mathit{CPlasmaTotal} - \frac{\mathit{QRest}\cdot \mathit{Free}\cdot \mathit{CRest}}{\mathit{PRest}}\)
\(\frac{d[\mathtt{AFeces}]}{dt} = \mathit{kfe}\cdot \mathit{ASI} + \mathit{kbiliary}\cdot \mathit{ALiver}\)
Assignment rules
| variable | assignment |
|---|---|
| Liver | VL |
| Plasma | VPlasma |
| Rest | VRest |
| VL | VLc * BW |
| VPlasma | VPlasmac * BW |
| VRest | 0.93 * BW - VL - VPlasma |
| QC | 12.5 * pow(BW, 0.75) |
| QPlasma | QC * (1 - Htc) |
| QL | QLc * QPlasma |
| QRest | QPlasma - QL |
| ksto | kstoC * pow(BW, -0.25) |
| kabs | kabsC * pow(BW, -0.25) |
| k0 | k0C * pow(BW, -0.25) |
| kfe | kfeC * pow(BW, -0.25) |
| kbiliary | kbiliaryC * pow(BW, -0.25) |
| CLiver | ALiver / Liver |
| CPlasma | APlasma / Plasma |
| CPlasmaTotal | CPlasma / Free |
| CRest | ARest / Rest |
Parameters
| id | name | unit | model qualifier |
|---|---|---|---|
| BW | Bodyweight | kg | http://purl.obolibrary.org/obo/PBPKO_00008 |
| VLc | Volume fraction of the liver | L/kg | http://purl.obolibrary.org/obo/PBPKO_00078 |
| VPlasmac | Volume fraction of plasma | L/kg | http://purl.obolibrary.org/obo/PBPKO_00104 |
| VL | Liver volume | L | http://purl.obolibrary.org/obo/PBPKO_00077 |
| VPlasma | Plasma volume | L | http://purl.obolibrary.org/obo/PBPKO_00103 |
| VRest | Volume of the rest compartment | L | http://purl.obolibrary.org/obo/PBPKO_00105 |
| QC | Cardiac output | L/d | http://purl.obolibrary.org/obo/PBPKO_00013 |
| QPlasma | Cardiac output of plasma | L/d | http://purl.obolibrary.org/obo/PBPKO_00528 |
| Htc | Hematocrit | dimensionless | http://purl.obolibrary.org/obo/PBPKO_00527 |
| QLc | Fraction of blood flow to liver | dimensionless | http://purl.obolibrary.org/obo/PBPKO_00025 |
| QL | Blood flow to liver | L/d | http://purl.obolibrary.org/obo/PBPKO_00024 |
| QRest | Blood flow to rest of body | L/d | http://purl.obolibrary.org/obo/PBPKO_00050 |
| Free | Unbound fraction | dimensionless | http://purl.obolibrary.org/obo/PBPKO_00149 |
| kstoC | Intrinsic gastric emptying rate | /d.kg^0.25 | not specified |
| ksto | Gastric emptying rate | /d | http://purl.obolibrary.org/obo/PBPKO_00143 |
| kabsC | Intrinsic absorption rate | /d.kg^0.25 | not specified |
| kabs | Absorption rate constant | /d | http://purl.obolibrary.org/obo/PBPKO_00142 |
| k0C | Intrinsic uptake rate from the stomach | /d.kg^0.25 | not specified |
| k0 | Stomach uptake rate | /d | not specified |
| kfeC | Intrinsic fecal excretion rate | /d.kg^0.25 | not specified |
| kfe | Fecal excretion rate | /d | http://purl.obolibrary.org/obo/PBPKO_00236 |
| kbiliaryC | Intrinsic biliary excretion rate | /d.kg^0.25 | not specified |
| kbiliary | Biliary excretion rate | /d | http://purl.obolibrary.org/obo/PBPKO_00233 |
| PL | Liver to plasma partition coefficient | dimensionless | http://purl.obolibrary.org/obo/PBPKO_00170 |
| PRest | Rest of body to plasma partition coefficient | dimensionless | http://purl.obolibrary.org/obo/PBPKO_00518 |
| CLiver | Concentration in liver | ug/L | http://purl.obolibrary.org/obo/PBPKO_00539 |
| CPlasma | Unbound concentration in plasma | ug/L | not specified |
| CPlasmaTotal | Total concentration in plasma | ug/L | http://purl.obolibrary.org/obo/PBPKO_00549 |
| CRest | Concentration in rest of body | ug/L | http://purl.obolibrary.org/obo/PBPKO_00548 |