parameterize_schmitt {httkgui} | R Documentation |
This function provides the necessary parameters to run predict_partitioning_schmitt, excluding the data in tissue.data.
parameterize_schmitt(chem.cas=NULL,chem.name=NULL,species="Human",default.to.human=F)
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. |
When species is specified as rabbit, dog, or mouse, the human unbound fraction is substituted.
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 |
Robert Pearce
parameterize_schmitt(chem.name='bisphenola')