armitage_eval: Evaluate the updated Armitage model

Description

Evaluate the Armitage model for chemical distributon in vitro. Takes input as data table or single set of values. Outputs a data table. Updates over the model published in Armitage et al. 2014 include binding to plastic walls and lipid and protein compartments in cells.

Usage

armitage_eval(tcdata = NA, this.casrn, this.ac50 = 10, this.MP = NA,
  this.gkow = NA, this.gkaw = NA, this.gswat = NA, this.sarea = NA,
  this.v_total = NA, this.v_working = NA, this.cell_yield = NA,
  this.Tsys = 37, this.Tref = 298.15, this.option.kbsa2 = F,
  this.option.swat2 = F, this.FBSf = 0, this.pseudooct = 0.01,
  this.memblip = 0.04, this.nlom = 0.2, this.P_nlom = 0.035,
  this.P_dom = 0.05, this.P_cells = 1, this.csalt = 0.15,
  this.celldensity = 1, this.cellmass = 3, this.f_oc = 1)

Arguments

tcdata

A data.table with casrn, ac50, MP, gkow, gkaw, gswat, sarea, v_total, v_working. Otherwise supply single values to this.params.

this.casrn

For single value, CAS number

this.ac50

For single value, AC50 (micromolar) nominal concentration

this.MP

For single value, melting point (oC)

this.gkow

For single value, Log10 Kow, octanol-water partitioning coefficient

this.gkaw

For single value, Log10 Kaw, air-water partitioning coefficient

this.gswat

For single value, Log10 water solubility (mol/L)

this.sarea

For single value, surface area per well (m^2)

this.v_total

For single value, Total volume per well (m^3)

this.v_working

For single value, Working volume per well (m^3)

this.cell_yield

For single value, Number of cells per well

this.Tsys

System temperature (oC)

this.Tref

Reference temperature (K)

this.option.kbsa2

Use alternative bovine-serum-albumin partitioning model

this.option.swat2

Use alternative water solubility correction

this.FBSf

Fraction fetal bovine serum

this.pseudooct

Pseudo-octanol cell storage lipid content

this.memblip

Membrane lipid content of cells

this.nlom

Structural protein conent of cells

this.P_nlom

Proportionality constant to octanol structural protein

this.P_dom

Proportionality constant to octnaol dom

this.P_cells

Proportionality constant to octanol storage lipid

this.csalt

Ionic strength of buffer, mol/L

this.celldensity

Cell density kg/L, g/mL

this.cellmass

Mass per cell, ng/cell

this.f_oc

1, everything assumed to be like proteins

Value

tcdata

References

Armitage, J. M.; Wania, F.; Arnot, J. A. Environ. Sci. Technol. 2014, 48, 9770-9779. dx.doi.org/10.1021/es501955g

Honda et al. (submitted) "Using the Concordance of In Vitro and In Vivo Data to Evaluate Extrapolation Assumptions"