parameterize_IVD: Parameterize In Vitro Distribution Models

In httk: High-Throughput Toxicokinetics

Parameterize In Vitro Distribution Models

Description

This function collects physicochemical properties from chemicals input by the user for use with armitage.R and kramer.R.

Usage

parameterize_IVD(tcdata = NA, casrn.vector = NA_character_, this.pH = 7)

Arguments

tcdata	A data.table with casrn, nomconc, MP, gkow, gkaw, gswat, sarea, v_total, v_working. Otherwise supply single values to this.params (e.g., this.sarea, this.v_total, etc.). Chemical parameters are taken from chem.physical_and_invitro.data.
casrn.vector	For vector or single value, CAS number
this.pH	pH of media

Value

Param	Description	Units
casrn	Chemical Abstracts Service Registry Number	character
logHenry	The log10 Henry's law constant	atm*m^3/mol
gswat	The log10 water solubility at 25C (logWSol)	log10 mol/L
MP_C	The chemical compound's melting point	degrees C
MW	The chemical compound's molecular weight	g/mol
gkow_n	The log10 octanol to water (PC) (logP)	log10 unitless ratio
pKa_Donor	Chemical dissociation equilibrium constant(s); pKa(ie pKa_Donor) = -log10(Ka)	unitless
pKa_Accept	Chemical association equilibrium constant(s); pKb(ie pKa_Accept) = 14 - pKa	unitless
pH	pH where ionization is evaluated (typically assay medium)	unitless
gkaw_n	The air to water PC (neutral)	unitless ratio

Author(s)

Meredith Scherer

Examples

library(httk)

output <- parameterize_IVD(casrn.vector = c("15687-27-1"))
print(output)

httk documentation built on Aug. 29, 2025, 5:16 p.m.