predict_partitioning_schmitt

Either the chemical name or the CAS number must be specified.

chem.name

chem.cas

Species desired (either "Rat", "Rabbit", "Dog", "Mouse", or default "Human").

species

Substitutes missing animal values with human values if true (hepatic intrinsic clearance or fraction of unbound plasma).

default.to.human

Chemical parameters from the parameterize_schmitt function, overrides chem.name and chem.cas.

parameters

This function implements the method from Schmitt (2008) in predicting the tissue to unbound plasma partition 
coefficients from for the tissues contained in the tissue.data table.

Parameter

Functions and data tables for simulation and statistical analysis of chemical toxicokinetics ("TK") using data obtained from relatively high throughput, in vitro studies. Both physiologically-based ("PBTK") and empirical (e.g., one compartment) "TK" models can be parameterized for several hundred chemicals and multiple species. These models are solved efficiently, often using compiled (C-based) code. A Monte Carlo sampler is included for simulating biological variability and measurement limitations. Functions are also provided for exporting "PBTK" models to "SBML" and "JARNAC" for use with other simulation software. These functions and data provide a set of tools for in vitro-in vivo extrapolation ("IVIVE") of high throughput screening data (e.g., ToxCast) to real-world exposures via reverse dosimetry (also known as "RTK").

predict_partitioning_schmitt: Predict partition coefficients using the method from Schmitt (2008).

Description

Usage

Arguments

Value

Details

Examples