parameterize_armitage {httk}R Documentation

Parameterize Armitage In Vitro Distribution Model

Description

Parameterize Armitage In Vitro Distribution Model

Usage

parameterize_armitage(tcdata = NA, casrn.vector = NA_character_)

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

A deprecated argument specifying a single or vector of Chemical Abstracts Service Registry Number(s) (CAS-RN) of desired chemical(s).

Value

Param Description Units
casrn Chemical Abstracts Service Registry Number character
logHenry The log10 Henry's law constant atm*m^3/mol
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
gswat_n The log10 water solubility at 25C (logWSol) log10 mg/L

Author(s)

Meredith Scherer

References

Armitage JM, Wania F, Arnot JA (2014). “Application of mass balance models and the chemical activity concept to facilitate the use of in vitro toxicity data for risk assessment.” Environmental science & technology, 48(16), 9770–9779. doi:10.1021/es501955g.


[Package httk version 2.7.0 Index]