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
|
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]