parameterize_schmitt {httkgui}R Documentation

Parameterize Schmitt's method.

Description

This function provides the necessary parameters to run predict_partitioning_schmitt, excluding the data in tissue.data.

Usage

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

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 fraction of unbound plasma with human values if true.

Details

When species is specified as rabbit, dog, or mouse, the human unbound fraction is substituted.

Value

Funbound.plasma

unbound fraction in plasma

Pow

octonol:water partition coefficient (not log transformed)

pKa_Donor

compound H dissociation equilibirum constant(s)

pKa_Accept

compound H association equilibirum constant(s)

MA

phospholipid:water distribution coefficient, membrane affinity

Fprotein.plasma

protein fraction in plasma - from Gardner 1980

plasma.pH

pH of the plasma

temperature

body temperature of species

Author(s)

Robert Pearce

Examples

parameterize_schmitt(chem.name='bisphenola')

[Package httkgui version 1.0 Index]