Zwartsen
Notes
Chlorpyrifos PBK (Zwartsen et al 2025):
Overview
| key | value |
|---|---|
| Modelled species/orgamism(s) | not specified |
| Model chemical(s) | not specified |
| Input route(s) | no routes detected |
| Time resolution | h |
| Amounts unit | umol |
| Volume unit | L |
| Number of compartments | 5 |
| Number of species | 7 |
| Number of parameters | 57 (38 external / 19 internal) |
Diagram
Compartments
| id | name | unit | model qualifier |
|---|---|---|---|
| StomachLumen | not specified | not specified | not specified |
| IntestineLumen | not specified | not specified | not specified |
| Liver | not specified | not specified | not specified |
| Blood | not specified | not specified | not specified |
| Rest | not specified | not specified | not specified |
Species
| id | name | unit | model qualifier |
|---|---|---|---|
| ASL | not specified | not specified | not specified |
| AIL | not specified | not specified | not specified |
| ALiver | not specified | not specified | not specified |
| ABlood | not specified | not specified | not specified |
| ARest | not specified | not specified | not specified |
| ALiverMet1 | not specified | not specified | not specified |
| ALiverMet2 | not specified | not specified | not specified |
Transfer equations
| id | from | to | equation |
|---|---|---|---|
| _J0 | ASL | AIL | ksto * ASL |
| _J1 | ASL | ALiver | kabsSL * ASL |
| _J2 | AIL | ALiver | kabsIL * AIL |
| _J3 | ABlood | ALiver | QL * CBlood * fup |
| _J4 | ALiver | ABlood | QL * CLiver / PL |
| _J5 | ABlood | ARest | QRest * CBlood * fup |
| _J6 | ARest | ABlood | QRest * CRest / PRest |
| _J7 | ALiver | ALiverMet1 | VmaxLMet1_CYP1 * (CLiver / PL) / (CLiver / PL + KmLMet1_CYP1) + VmaxLMet1_CYP2 * (CLiver / PL) / (CLiver / PL + KmLMet1_CYP2) + VmaxLMet1_CYP3 * (CLiver / PL) / (CLiver / PL + KmLMet1_CYP3) + VmaxLMet1_CYP4 * (CLiver / PL) / (CLiver / PL + KmLMet1_CYP4) |
| _J8 | ALiver | ALiverMet2 | VmaxLMet2_CYP1 * (CLiver / PL) / (CLiver / PL + KmLMet2_CYP1) + VmaxLMet2_CYP2 * (CLiver / PL) / (CLiver / PL + KmLMet2_CYP2) + VmaxLMet2_CYP3 * (CLiver / PL) / (CLiver / PL + KmLMet2_CYP3) + VmaxLMet2_CYP4 * (CLiver / PL) / (CLiver / PL + KmLMet2_CYP4) |
ODEs
\(\frac{d[\mathtt{ASL}]}{dt} = - \mathit{ksto}\cdot \mathit{ASL} - \mathit{kabsSL}\cdot \mathit{ASL}\)
\(\frac{d[\mathtt{AIL}]}{dt} = \mathit{ksto}\cdot \mathit{ASL} - \mathit{kabsIL}\cdot \mathit{AIL}\)
\(\frac{d[\mathtt{ALiver}]}{dt} = \mathit{kabsSL}\cdot \mathit{ASL} + \mathit{kabsIL}\cdot \mathit{AIL} + \mathit{QL}\cdot \mathit{CBlood}\cdot \mathit{fup} - \frac{\mathit{QL}\cdot \mathit{CLiver}}{\mathit{PL}} - \frac{\mathit{VmaxLMet1_{CYP1}}\cdot \frac{\mathit{CLiver}}{\mathit{PL}}}{\frac{\mathit{CLiver}}{\mathit{PL}}+\mathit{KmLMet1_{CYP1}}}+\frac{\mathit{VmaxLMet1_{CYP2}}\cdot \frac{\mathit{CLiver}}{\mathit{PL}}}{\frac{\mathit{CLiver}}{\mathit{PL}}+\mathit{KmLMet1_{CYP2}}}+\frac{\mathit{VmaxLMet1_{CYP3}}\cdot \frac{\mathit{CLiver}}{\mathit{PL}}}{\frac{\mathit{CLiver}}{\mathit{PL}}+\mathit{KmLMet1_{CYP3}}}+\frac{\mathit{VmaxLMet1_{CYP4}}\cdot \frac{\mathit{CLiver}}{\mathit{PL}}}{\frac{\mathit{CLiver}}{\mathit{PL}}+\mathit{KmLMet1_{CYP4}}} - \frac{\mathit{VmaxLMet2_{CYP1}}\cdot \frac{\mathit{CLiver}}{\mathit{PL}}}{\frac{\mathit{CLiver}}{\mathit{PL}}+\mathit{KmLMet2_{CYP1}}}+\frac{\mathit{VmaxLMet2_{CYP2}}\cdot \frac{\mathit{CLiver}}{\mathit{PL}}}{\frac{\mathit{CLiver}}{\mathit{PL}}+\mathit{KmLMet2_{CYP2}}}+\frac{\mathit{VmaxLMet2_{CYP3}}\cdot \frac{\mathit{CLiver}}{\mathit{PL}}}{\frac{\mathit{CLiver}}{\mathit{PL}}+\mathit{KmLMet2_{CYP3}}}+\frac{\mathit{VmaxLMet2_{CYP4}}\cdot \frac{\mathit{CLiver}}{\mathit{PL}}}{\frac{\mathit{CLiver}}{\mathit{PL}}+\mathit{KmLMet2_{CYP4}}}\)
\(\frac{d[\mathtt{ABlood}]}{dt} = - \mathit{QL}\cdot \mathit{CBlood}\cdot \mathit{fup} + \frac{\mathit{QL}\cdot \mathit{CLiver}}{\mathit{PL}} - \mathit{QRest}\cdot \mathit{CBlood}\cdot \mathit{fup} + \frac{\mathit{QRest}\cdot \mathit{CRest}}{\mathit{PRest}}\)
\(\frac{d[\mathtt{ARest}]}{dt} = \mathit{QRest}\cdot \mathit{CBlood}\cdot \mathit{fup} - \frac{\mathit{QRest}\cdot \mathit{CRest}}{\mathit{PRest}}\)
\(\frac{d[\mathtt{ALiverMet1}]}{dt} = \frac{\mathit{VmaxLMet1_{CYP1}}\cdot \frac{\mathit{CLiver}}{\mathit{PL}}}{\frac{\mathit{CLiver}}{\mathit{PL}}+\mathit{KmLMet1_{CYP1}}}+\frac{\mathit{VmaxLMet1_{CYP2}}\cdot \frac{\mathit{CLiver}}{\mathit{PL}}}{\frac{\mathit{CLiver}}{\mathit{PL}}+\mathit{KmLMet1_{CYP2}}}+\frac{\mathit{VmaxLMet1_{CYP3}}\cdot \frac{\mathit{CLiver}}{\mathit{PL}}}{\frac{\mathit{CLiver}}{\mathit{PL}}+\mathit{KmLMet1_{CYP3}}}+\frac{\mathit{VmaxLMet1_{CYP4}}\cdot \frac{\mathit{CLiver}}{\mathit{PL}}}{\frac{\mathit{CLiver}}{\mathit{PL}}+\mathit{KmLMet1_{CYP4}}}\)
\(\frac{d[\mathtt{ALiverMet2}]}{dt} = \frac{\mathit{VmaxLMet2_{CYP1}}\cdot \frac{\mathit{CLiver}}{\mathit{PL}}}{\frac{\mathit{CLiver}}{\mathit{PL}}+\mathit{KmLMet2_{CYP1}}}+\frac{\mathit{VmaxLMet2_{CYP2}}\cdot \frac{\mathit{CLiver}}{\mathit{PL}}}{\frac{\mathit{CLiver}}{\mathit{PL}}+\mathit{KmLMet2_{CYP2}}}+\frac{\mathit{VmaxLMet2_{CYP3}}\cdot \frac{\mathit{CLiver}}{\mathit{PL}}}{\frac{\mathit{CLiver}}{\mathit{PL}}+\mathit{KmLMet2_{CYP3}}}+\frac{\mathit{VmaxLMet2_{CYP4}}\cdot \frac{\mathit{CLiver}}{\mathit{PL}}}{\frac{\mathit{CLiver}}{\mathit{PL}}+\mathit{KmLMet2_{CYP4}}}\)
Assignment rules
| variable | assignment |
|---|---|
| VL | VLc * BW |
| VBlood | VBloodc * BW |
| VRest | 0.84 * BW - VL - VBlood |
| QC | 15 * pow(BW, 0.74) |
| QL | QLc * QC |
| QRest | (1 - QLc) * QC |
| VmaxLMet1_CYP1 | VmaxLMet1_CYP1C * SFCYP1 * CYP1_Abundance / (1000000 * 60 * MPL * VL * 1000) |
| VmaxLMet1_CYP2 | VmaxLMet1_CYP2C * SFCYP2 * CYP2_Abundance / (1000000 * 60 * MPL * VL * 1000) |
| VmaxLMet1_CYP3 | VmaxLMet1_CYP3C * SFCYP3 * CYP3_Abundance / (1000000 * 60 * MPL * VL * 1000) |
| VmaxLMet1_CYP4 | VmaxLMet1_CYP4C * SFCYP4 * CYP4_Abundance / (1000000 * 60 * MPL * VL * 1000) |
| VmaxLMet2_CYP1 | VmaxLMet2_CYP1C * SFCYP1 * CYP1_Abundance / (1000000 * 60 * MPL * VL * 1000) |
| VmaxLMet2_CYP2 | VmaxLMet2_CYP2C * SFCYP2 * CYP2_Abundance / (1000000 * 60 * MPL * VL * 1000) |
| VmaxLMet2_CYP3 | VmaxLMet2_CYP3C * SFCYP3 * CYP3_Abundance / (1000000 * 60 * MPL * VL * 1000) |
| VmaxLMet2_CYP4 | VmaxLMet2_CYP4C * SFCYP4 * CYP4_Abundance / (1000000 * 60 * MPL * VL * 1000) |
| PL | 26.07 * BPR |
| CLiver | ALiver / Liver |
| CBlood | ABlood / Blood |
| CBlood_Total | CBlood / fup |
| CRest | ARest / Rest |
Initial assignments
| variable | assignment |
|---|---|
| Liver | VL |
| Blood | VBlood |
| Rest | VRest |
Parameters
| id | name | unit | model qualifier |
|---|---|---|---|
| BW | not specified | not specified | not specified |
| VLc | not specified | not specified | not specified |
| VBloodc | not specified | not specified | not specified |
| VL | not specified | not specified | not specified |
| VBlood | not specified | not specified | not specified |
| VRest | not specified | not specified | not specified |
| QC | not specified | not specified | not specified |
| QLc | not specified | not specified | not specified |
| QL | not specified | not specified | not specified |
| QRest | not specified | not specified | not specified |
| Fa | not specified | not specified | not specified |
| Free | not specified | not specified | not specified |
| ksto | not specified | not specified | not specified |
| kabsSL | not specified | not specified | not specified |
| kabsIL | not specified | not specified | not specified |
| fup | not specified | not specified | not specified |
| CYP1_Abundance | not specified | not specified | not specified |
| CYP2_Abundance | not specified | not specified | not specified |
| CYP3_Abundance | not specified | not specified | not specified |
| CYP4_Abundance | not specified | not specified | not specified |
| SFCYP1 | not specified | not specified | not specified |
| SFCYP2 | not specified | not specified | not specified |
| SFCYP3 | not specified | not specified | not specified |
| SFCYP4 | not specified | not specified | not specified |
| MPL | not specified | not specified | not specified |
| KmLMet1_CYP1 | not specified | not specified | not specified |
| VmaxLMet1_CYP1C | not specified | not specified | not specified |
| VmaxLMet1_CYP1 | not specified | not specified | not specified |
| KmLMet1_CYP2 | not specified | not specified | not specified |
| VmaxLMet1_CYP2C | not specified | not specified | not specified |
| VmaxLMet1_CYP2 | not specified | not specified | not specified |
| KmLMet1_CYP3 | not specified | not specified | not specified |
| VmaxLMet1_CYP3C | not specified | not specified | not specified |
| VmaxLMet1_CYP3 | not specified | not specified | not specified |
| KmLMet1_CYP4 | not specified | not specified | not specified |
| VmaxLMet1_CYP4C | not specified | not specified | not specified |
| VmaxLMet1_CYP4 | not specified | not specified | not specified |
| KmLMet2_CYP1 | not specified | not specified | not specified |
| VmaxLMet2_CYP1C | not specified | not specified | not specified |
| VmaxLMet2_CYP1 | not specified | not specified | not specified |
| KmLMet2_CYP2 | not specified | not specified | not specified |
| VmaxLMet2_CYP2C | not specified | not specified | not specified |
| VmaxLMet2_CYP2 | not specified | not specified | not specified |
| KmLMet2_CYP3 | not specified | not specified | not specified |
| VmaxLMet2_CYP3C | not specified | not specified | not specified |
| VmaxLMet2_CYP3 | not specified | not specified | not specified |
| KmLMet2_CYP4 | not specified | not specified | not specified |
| VmaxLMet2_CYP4C | not specified | not specified | not specified |
| VmaxLMet2_CYP4 | not specified | not specified | not specified |
| BPR | not specified | not specified | not specified |
| PL | not specified | not specified | not specified |
| PRest | not specified | not specified | not specified |
| ALL | not specified | not specified | not specified |
| CLiver | not specified | not specified | not specified |
| CBlood | not specified | not specified | not specified |
| CBlood_Total | not specified | not specified | not specified |
| CRest | not specified | not specified | not specified |