predict_partitioning_schmitt {httkgui}R Documentation

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

Description

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.

Usage

predict_partitioning_schmitt(chem.name=NULL,chem.cas=NULL,species="Human",
                             default.to.human=F,parameters=NULL)

Arguments

chem.name

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

chem.cas

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

species

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

default.to.human

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

parameters

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

Details

A regression is used for MA when not provided.

Value

Returns tissue to unbound plasma partition coefficients for each tissue.

Author(s)

Robert Pearce

Examples

predict_partitioning_schmitt(chem.name='ibuprofen')

[Package httkgui version 1.0 Index]