R Under development (unstable) (2025-04-29 r88182 ucrt) -- "Unsuffered Consequences"
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> # R CMD BATCH --no-timing --no-restore --no-save 1comp_test.R 1comp_test.Rout
> 
> # Get rid of anything in the workspace:
> rm(list=ls()) 
> 
> library(httk)
> 
> calc_analytic_css(chem.cas="80-05-7",model="1compartment")
Human volume of distribution returned in units of L/kg BW.
Plasma concentration returned in uM units.
[1] 0.9439
Warning messages:
1: In get_fup(dtxsid = dtxsid, chem.name = chem.name, chem.cas = chem.cas,  :
  Fraction unbound is provided as a distribution.
2: In apply_fup_adjustment(fup.point, fup.correction = fup.adjustment,  :
  Fup adjusted for in vivo lipid partitioning (Pearce, 2017), see calc_fup_correction.
3: In available_rblood2plasma(chem.cas = chem.cas, chem.name = chem.name,  :
  Human in vivo measured Rblood2plasma used.
> 
> head(solve_1comp(parameters=parameterize_1comp(chem.cas="80-05-7"),days=1))
Human volume of distribution returned in units of L/kg BW.
None of the monitored components undergo unit conversions  (i.e. conversion factor of 1).

AUC is area under the plasma concentration curve in uM*days units with Rblood2plasma = 0.795.
The model outputs are provided in the following units:
	umol: Agutlumen, Ametabolized
	uM: Ccompartment
	uM*days: AUC

       time Agutlumen Ccompartment Ametabolized      AUC
[1,] 0.0000    175.80     0.000000     0.000000 0.000000
[2,] 0.0001    174.90     0.002066     0.000019 0.000000
[3,] 0.0104    102.00     0.165800     0.175200 0.000941
[4,] 0.0208     59.22     0.261300     0.597300 0.003207
[5,] 0.0312     34.37     0.316000     1.161000 0.006235
[6,] 0.0416     19.94     0.347000     1.806000 0.009698
Warning messages:
1: In get_fup(dtxsid = dtxsid, chem.name = chem.name, chem.cas = chem.cas,  :
  Fraction unbound is provided as a distribution.
2: In apply_fup_adjustment(fup.point, fup.correction = fup.adjustment,  :
  Fup adjusted for in vivo lipid partitioning (Pearce, 2017), see calc_fup_correction.
3: In available_rblood2plasma(chem.cas = chem.cas, chem.name = chem.name,  :
  Human in vivo measured Rblood2plasma used.
4: In solve_model(chem.name = chem.name, chem.cas = chem.cas, dtxsid = dtxsid,  :
  Rblood2plasma not recalculated. 
Set recalc.blood2plasma to TRUE if desired.
5: In solve_model(chem.name = chem.name, chem.cas = chem.cas, dtxsid = dtxsid,  :
  Clearance not recalculated. 
Set recalc.clearance to TRUE if desired.
> 
> calc_vdist(chem.name="triclosan")
Human volume of distribution returned in units of L/kg BW.
[1] 2.11
Warning messages:
1: In calc_ma(chem.cas = chem.cas, chem.name = chem.name, dtxsid = dtxsid,  :
  Membrane affintity (MA) predicted with method of Yun and Edginton (2013), see calc_ma.
2: In get_fup(dtxsid = dtxsid, chem.name = chem.name, chem.cas = chem.cas,  :
  Fraction unbound is provided as a distribution.
3: In apply_fup_adjustment(fup.point, fup.correction = fup.adjustment,  :
  Fup adjusted for in vivo lipid partitioning (Pearce, 2017), see calc_fup_correction.
> 
> p <- parameterize_1comp(chem.name="Aminopterin")
Human volume of distribution returned in units of L/kg BW.
Warning messages:
1: In calc_ma(chem.cas = chem.cas, chem.name = chem.name, dtxsid = dtxsid,  :
  Membrane affintity (MA) predicted with method of Yun and Edginton (2013), see calc_ma.
2: In apply_fup_adjustment(fup.point, fup.correction = fup.adjustment,  :
  Fup adjusted for in vivo lipid partitioning (Pearce, 2017), see calc_fup_correction.
3: In calc_ma(chem.cas = chem.cas, chem.name = chem.name, dtxsid = dtxsid,  :
  Membrane affintity (MA) predicted with method of Yun and Edginton (2013), see calc_ma.
4: In apply_fup_adjustment(fup.point, fup.correction = fup.adjustment,  :
  Fup adjusted for in vivo lipid partitioning (Pearce, 2017), see calc_fup_correction.
5: In calc_rblood2plasma(chem.cas = chem.cas, species = species, adjusted.Funbound.plasma = adjusted.Funbound.plasma,  :
  Rblood2plasma has been recalculated.
6: In available_rblood2plasma(chem.cas = chem.cas, chem.name = chem.name,  :
  Human Rblood2plasma calculated with calc_rblood2plasma.
> p <- p[sort(names(p))]
> # Try to standardize order of variable names
> for (this.param in names(p)[order(toupper(names(p)))]) cat(paste(this.param,": ",p[[this.param]],"\r\n",sep=""))
BW: 70
Caco2.Pab: 1.6
Caco2.Pab.dist: NA
Clint: 0
Clint.dist: NA
Fabsgut: 0.6448
Fhep.assay.correction: 0.8798
Funbound.plasma: 0.75
Funbound.plasma.adjustment: 1
Funbound.plasma.dist: NA
hematocrit: 0.44
hepatic.bioavailability: 1
kelim: 0.111
kgutabs: 2.18
liver.density: 1.05
MA: 19
million.cells.per.gliver: 110
MW: 440.4
pKa_Accept: 2.25,1.57
pKa_Donor: 3.38,4.18
plasma.vol: 0.04286
Pow: 0.8903
Rblood2plasma: 0.8587
Vdist: 0.7241
> 
> quit("no")
> proc.time()
   user  system elapsed 
  14.17    0.53   14.68