PBPK Express

Exposure Set Description:

All exposure parameters are user defined. Only one route of exposure may be added/modeled at a time. After saving one exposure click the 'Reset Exposures' button to add another.

Exposed Surface Area (cm²)

Repeat Exposure Daily?

Concentration in Dermal Exposure (umol/L)

Volume of dermal dose (mL)

All exposure parameters are user defined. Only one route of exposure may be added/modeled at a time. After saving one exposure click the 'Reset Exposures' button to add another.

Chemical Concentration (mg/L)*

*Recommended Chemical Concentration Range: 0.2 (mg/L) to 200,000 (mg/L)

Volume of Drinking Water per Bolus (L)

Number of Drinking Water Boluses per Day

All exposure parameters are user defined. Only one route of exposure may be added/modeled at a time. After saving one exposure click the 'Reset Exposures' button to add another.

Inhalation Exposure (ppm)*

*Recommended Chemical Concentration Range: 0.01 (ppm) to 10,000 (ppm)

Duration of Inhalation Exposure (h/day)

Exposure Days in a Week

All exposure parameters are user defined. Only one route of exposure may be added/modeled at a time. After saving one exposure click the 'Reset Exposures' button to add another.

IV Infusion Concentration (mg/L/h)*

*Recommended IV Infusion Concentration Range: 0.01 (mg/L) to 10,000 (mg/L)

Duration of IV Infusion (h)

Repeat Exposure Daily?

All exposure parameters are user defined. Only one route of exposure may be added/modeled at a time. After saving one exposure click the 'Reset Exposures' button to add another.

Use Bolus Dose?

Oral Dose (mg/kg BW)*

*Recommended Oral Dosing Range: 0.01 (mg/kg BW) to 10,000 (mg/kg BW)

Total Duration of Exposure (h/day)

Number of Bolus Exposures per Day

Repeat Exposure Daily?

All exposure parameters are user defined. Only one route of exposure may be added/modeled at a time. After saving one exposure click the 'Reset Exposures' button to add another.

Oral Dose (mg/kg BW)*

*Recommended Bolus Oral Dosing Range: 0.01 (mg/kg BW) to 10,000 (mg/kg BW)

Number of Boluses per Day

Repeat Exposure Daily?

Download Data

Chemical Description:

All parameters are user defined.

Density (g/cm³)

Molecular Weight (g/mol)

Vapor Pressure at 25 ° C (Pa)

logKow in Skin at pH5.5

logKow (Octanol: Water Coefficient)

Water Solubility (mg/L)

Fraction Reabsorbed in Kidney

pKa1*

pKa2*

Use pKa1

Use pKa2

*The pKa values only need to be entered if you are using the Poulin and Theil partition coefficient model. (Located in the distribution tab under the ADME section.)

Download Data

ADME Set Description:

Rate of Absorption in Gut Lumen (/h)

Rate of Transfer from the Vehicle to the Gut Lumen (/h)

Blood Air Partition Coefficient

Stratum Corneum Permeability Coefficient (cm/h)

The fat partition coefficient will be calculated from the selected QSAR model.

Fat Partition Coefficient

Fat Permeability Coefficient

The skin partition coefficient will be calculated from the selected QSAR model.

Skin Partition Coefficient

The muscle partition coefficient will be calculated from the selected QSAR model.

Muscle Partition Coefficient

Muscle Permeability Coefficient

The bone partition coefficient will be calculated from the selected QSAR model.

Bone Partition Coefficient

Bone Permeability Coefficient

The brain partition coefficient will be calculated from the selected QSAR model.

Brain Partition Coefficient

Brain Permeability Coefficient

The heart partition coefficient will be calculated from the selected QSAR model.

Heart Partition Coefficient

Heart Permeability Coefficient

The GI partition coefficient will be calculated from the selected QSAR model.

GI Partition Coefficient

GI Permeability Coefficient

The liver partition coefficient will be calculated from the selected QSAR model.

Liver Partition Coefficient

Liver Permeability Coefficient

The kidney partition coefficient will be calculated from the selected QSAR model.

Kidney Partition Coefficient

Kidney Permeability Coefficient

The RPF tissue partition coefficient will be calculated from the selected QSAR model.

RPF Tissue Partition Coefficient

RPF Tissue Permeability Coefficient

The SPF tissue partition coefficient will be calculated from the selected QSAR model.

SPF Tissue Partition Coefficient

SPF Tissue Permeability Coefficient

The user defined tissue partition coefficients will NOT be calculated from the selected QSAR model.

User Defined 1 Tissue Partition Coefficient

User Defined 1 Tissue Permeability Coefficient

The user defined tissue partition coefficients will NOT be calculated from the selected QSAR model.

User Defined 2 Tissue Partition Coefficient

User Defined 2 Tissue Permeability Coefficient

The user defined tissue partition coefficients will NOT be calculated from the selected QSAR model.

User Defined 3 Tissue Partition Coefficient

User Defined 3 Tissue Permeability Coefficient

The user defined tissue partition coefficients will NOT be calculated from the selected QSAR model.

User Defined 4 Tissue Partition Coefficient

User Defined 4 Tissue Permeability Coefficient

The user defined tissue partition coefficients will NOT be calculated from the selected QSAR model.

User Defined 5 Tissue Partition Coefficient

User Defined 5 Tissue Permeability Coefficient

Michaelis-Menten Constant for Metabolism (µM) [k_m]

Maximum Metabolism Rate (µmol/h/kg BW^0.75) [V_max]

First Order Metabolism in Liver (L/h) [Clearance]

Rate of Metabolism in the Gut lumen(/h)

First Order Metabolism in Blood (L/h/L Blood)

Fraction unbound in plasma of the metabolite

Fractional volume of distribution for the metabolite

The rate of fecal excretion is defined by the user.

Rate of Fecal Excretion (/h)

Exposure Set Description:

Chemical Description:

Physiological Set Description:

ADME Set Description:

Exposure Variability

Exposure Variability Description

Chemical Variability

Chemical Variability Description

Physiological Variability

Physiological Variability Description

ADME Variability

ADME Variability Description

Simulation Description

Simulation Type

Simulation Start (h)

Simulation Duration

Duration Units

Exposure Name

Chemical Name

Age

Gender

Metabolism Type

Metabolism Value

Metabolism Units

Exposure Variability

Chemical Variability

Physiological Variability

ADME Variability

Exposure Sensitivity

Chemical Sensitivity

Physiological Sensitivity

ADME Sensitivity

Batch Modeling Set

Overwrite existing Parameter Set?

Exposure Set Description:

Dermal Exposure Parameters

Drinking Water Exposure Parameters

Inhalation Exposure Parameters

Intravenous Exposure Parameters

Oral Exposure Parameters

Oral Exposure with Vehicle Parameters

Chemical Description:

Chemical Parameters

Physiological Set Description:

Physiological Parameters

Check Physiological Parameters

Bone

Brain

Fat

GI

Heart

Kidney

Liver

Lungs

Muscle

Rapidly Perfused

Skin

Slowly Perfused

User Defined Compartment 1

User Defined Compartment 2

User Defined Compartment 3

User Defined Compartment 4

User Defined Compartment 5

ADME Set Description:

Gut

Respiration

Skin

Exposure Variability

Exposure Variability Description

Chemical Variability

Chemical Variability Description

Physiological Variability

Physiological Variability Description

ADME Variability

ADME Variability Description

Simulation Description

Simulation Type

Simulation Start (h)

Simulation Duration

Duration Units

Exposure Name

Chemical Name

Age

Gender

Metabolism Type

Metabolism Value

Metabolism Units

Exposure Variability

Chemical Variability

Physiological Variability

ADME Variability

Exposure Sensitivity

Chemical Sensitivity

Physiological Sensitivity

ADME Sensitivity

Batch Modeling Set