httk (version 1.8)

parameterize_schmitt: 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,force.human.fub=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.

force.human.fub

Returns human fraction of unbound plasma in calculation for rats if true.

Value

Funbound.plasma

corrected unbound fraction in plasma

unadjusted.Funbound.plasma

measured unbound fraction in plasma (0.005 if below limit of detection)

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

plasma.pH

pH of the plasma

Details

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

force.human.fub calculates Funbound.plasma.corrected with the human lipid fractional volume in plasma.

Examples

# NOT RUN {
parameterize_schmitt(chem.name='bisphenola')
# }