R Under development (unstable) (2025-08-18 r88641 ucrt) -- "Unsuffered Consequences"
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> # R CMD BATCH --no-timing --no-restore --no-save solve_dermal_test.R solve_dermal_test.Rout
> 
> # Get rid of anything in the workspace:
> rm(list=ls()) 
> 
> library(httk)
> 
> # Rationale: Use of signif is required for the same results on various OS's due
> #   to precision differences.
> signif(head(solve_dermal_pbtk(chem.name="propylparaben")), 
+        2)
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 = 0.654.
The model outputs are provided in the following units:
	umol: Avehicle, Aplasma, Ain, Aexhaled, Atubules, Ametabolized
	uM: Cgut, Cliver, Cven, Clung, Cart, Crest, Ckidney, Cplasma, Cskin_exposed, Cskin_unexposed, Cvehicle
	uM*days: AUC

     time Avehicle   Cgut Cliver    Cven   Clung    Cart  Crest Ckidney Cplasma
[1,] 0.00      390 0.0000 0.0000 0.00000 0.00000 0.00000 0.0000  0.0000  0.0000
[2,] 0.01      390 0.0028 0.0025 0.00099 0.00073 0.00095 0.0003  0.0057  0.0015
[3,] 0.02      390 0.0066 0.0090 0.00190 0.00140 0.00180 0.0011  0.0120  0.0028
[4,] 0.03      390 0.0098 0.0160 0.00260 0.00190 0.00250 0.0023  0.0170  0.0039
[5,] 0.04      390 0.0120 0.0220 0.00320 0.00240 0.00320 0.0036  0.0210  0.0049
[6,] 0.05      390 0.0150 0.0270 0.00380 0.00280 0.00380 0.0051  0.0250  0.0058
     Aplasma Cskin_exposed Cskin_unexposed Cvehicle   Ain Aexhaled Atubules
[1,]  0.0000          0.00         0.00000       10 0.000        0  0.00000
[2,]  0.0023          0.31         0.00065       10 0.099        0  0.00006
[3,]  0.0042          0.45         0.00210       10 0.200        0  0.00025
[4,]  0.0059          0.50         0.00380       10 0.300        0  0.00054
[5,]  0.0074          0.53         0.00530       10 0.400        0  0.00093
[6,]  0.0087          0.54         0.00680       10 0.490        0  0.00140
     Ametabolized     AUC
[1,]      0.0e+00 0.0e+00
[2,]      4.6e-05 7.0e-06
[3,]      3.9e-04 2.9e-05
[4,]      1.1e-03 6.3e-05
[5,]      2.3e-03 1.1e-04
[6,]      3.8e-03 1.6e-04
There were 13 warnings (use warnings() to see them)
> signif(head(solve_dermal_pbtk(chem.cas="94-13-3")), 
+        2)
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 = 0.654.
The model outputs are provided in the following units:
	umol: Avehicle, Aplasma, Ain, Aexhaled, Atubules, Ametabolized
	uM: Cgut, Cliver, Cven, Clung, Cart, Crest, Ckidney, Cplasma, Cskin_exposed, Cskin_unexposed, Cvehicle
	uM*days: AUC

     time Avehicle   Cgut Cliver    Cven   Clung    Cart  Crest Ckidney Cplasma
[1,] 0.00      390 0.0000 0.0000 0.00000 0.00000 0.00000 0.0000  0.0000  0.0000
[2,] 0.01      390 0.0028 0.0025 0.00099 0.00073 0.00095 0.0003  0.0057  0.0015
[3,] 0.02      390 0.0066 0.0090 0.00190 0.00140 0.00180 0.0011  0.0120  0.0028
[4,] 0.03      390 0.0098 0.0160 0.00260 0.00190 0.00250 0.0023  0.0170  0.0039
[5,] 0.04      390 0.0120 0.0220 0.00320 0.00240 0.00320 0.0036  0.0210  0.0049
[6,] 0.05      390 0.0150 0.0270 0.00380 0.00280 0.00380 0.0051  0.0250  0.0058
     Aplasma Cskin_exposed Cskin_unexposed Cvehicle   Ain Aexhaled Atubules
[1,]  0.0000          0.00         0.00000       10 0.000        0  0.00000
[2,]  0.0023          0.31         0.00065       10 0.099        0  0.00006
[3,]  0.0042          0.45         0.00210       10 0.200        0  0.00025
[4,]  0.0059          0.50         0.00380       10 0.300        0  0.00054
[5,]  0.0074          0.53         0.00530       10 0.400        0  0.00093
[6,]  0.0087          0.54         0.00680       10 0.490        0  0.00140
     Ametabolized     AUC
[1,]      0.0e+00 0.0e+00
[2,]      4.6e-05 7.0e-06
[3,]      3.9e-04 2.9e-05
[4,]      1.1e-03 6.3e-05
[5,]      2.3e-03 1.1e-04
[6,]      3.8e-03 1.6e-04
There were 13 warnings (use warnings() to see them)
> 
> p <- parameterize_dermal_pbtk(chem.name="propylparaben")
Warning messages:
1: In apply_clint_adjustment(Clint.point, Fu_hep = Fu_hep, suppress.messages = suppress.messages) :
  Clint adjusted for in vitro partitioning (Kilford, 2008), see calc_hep_fu.
2: In calc_ma(chem.cas = chem.cas, chem.name = chem.name, dtxsid = dtxsid,  :
  Membrane affinity (MA) predicted with method of Yun and Edginton (2013), see calc_ma.
3: In apply_fup_adjustment(fup.point, fup.correction = fup.adjustment,  :
  Fup adjusted for in vivo lipid partitioning (Pearce, 2017), see calc_fup_correction.
4: In parameterize_dermal_pbtk(chem.name = "propylparaben") :
  Funbound.plasma recalculated with adjustment.  Set adjusted.Funbound.plasma to FALSE to use original value.
5: In calc_ma(chem.cas = chem.cas, chem.name = chem.name, dtxsid = dtxsid,  :
  Membrane affinity (MA) predicted with method of Yun and Edginton (2013), see calc_ma.
6: In apply_fup_adjustment(fup.point, fup.correction = fup.adjustment,  :
  Fup adjusted for in vivo lipid partitioning (Pearce, 2017), see calc_fup_correction.
7: In calc_rblood2plasma(chem.cas = chem.cas, species = species, adjusted.Funbound.plasma = adjusted.Funbound.plasma,  :
  Rblood2plasma has been recalculated.
8: In available_rblood2plasma(chem.cas = chem.cas, species = species,  :
  Human Rblood2plasma calculated with calc_rblood2plasma.
9: In parameterize_dermal_pbtk(chem.name = "propylparaben") :
  Since parameter Kvehicle2water is null, vehicle containing chemical is assumed to be water.
10: In get_caco2(chem.cas = chem.cas, chem.name = chem.name, dtxsid = dtxsid,  :
  Default value of 1.6 used for Caco2 permeability.
> 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: 50.59
Clint.dist: NA
Clmetabolismc: 0.4199
Fabsgut: 0.64
Fhep.assay.correction: 0.7511
Fskin_exposed: 0.1
Funbound.plasma: 0.04892
Funbound.plasma.adjustment: 0.6404
Funbound.plasma.dist: NA
hematocrit: 0.44
InfiniteDose: 0
Kblood2air: 123300000
Kgut2pu: 55.37
kgutabs: 2.18
Kkidney2pu: 90.78
Kliver2pu: 116.5
Klung2pu: 9.961
Krbc2pu: 4.365
Krest2pu: 38.71
Kskin2pu: 29.93
Kskin2vehicle: 5.5
liver.density: 1.05
MA: 164.8
million.cells.per.gliver: 110
MW: 180.2
P: 0.02249
pKa_Accept:  
pKa_Donor: 8.5
Pow: 1086
Qalvc: 18.59
Qcardiacc: 13.88
Qgfrc: 0.3099
Qgutf: 0.2054
Qkidneyf: 0.2214
Qliverf: 0.0535
Qskinf: 0.05359
Rblood2plasma: 0.654
skin_depth: 0.118
totalSA: 18450
Vartc: 0.03827
Vgutc: 0.0158
Vkidneyc: 0.00419
Vliverc: 0.02448
Vlungc: 0.007235
Vrestc: 0.7433
Vskinc: 0.0332
Vvenc: 0.03827
> signif(head(solve_dermal_pbtk(parameters=p)),
+        2)
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 = 0.654.
The model outputs are provided in the following units:
	umol: Avehicle, Aplasma, Ain, Aexhaled, Atubules, Ametabolized
	uM: Cgut, Cliver, Cven, Clung, Cart, Crest, Ckidney, Cplasma, Cskin_exposed, Cskin_unexposed, Cvehicle
	uM*days: AUC

     time Avehicle   Cgut Cliver    Cven   Clung    Cart  Crest Ckidney Cplasma
[1,] 0.00      390 0.0000 0.0000 0.00000 0.00000 0.00000 0.0000  0.0000  0.0000
[2,] 0.01      390 0.0028 0.0025 0.00099 0.00073 0.00095 0.0003  0.0057  0.0015
[3,] 0.02      390 0.0066 0.0090 0.00190 0.00140 0.00180 0.0011  0.0120  0.0028
[4,] 0.03      390 0.0098 0.0160 0.00260 0.00190 0.00250 0.0023  0.0170  0.0039
[5,] 0.04      390 0.0120 0.0220 0.00320 0.00240 0.00320 0.0036  0.0210  0.0049
[6,] 0.05      390 0.0150 0.0270 0.00380 0.00280 0.00380 0.0051  0.0250  0.0058
     Aplasma Cskin_exposed Cskin_unexposed Cvehicle   Ain Aexhaled Atubules
[1,]  0.0000          0.00         0.00000       10 0.000        0  0.00000
[2,]  0.0023          0.31         0.00065       10 0.099        0  0.00006
[3,]  0.0042          0.45         0.00210       10 0.200        0  0.00025
[4,]  0.0059          0.50         0.00380       10 0.300        0  0.00054
[5,]  0.0074          0.53         0.00530       10 0.400        0  0.00093
[6,]  0.0087          0.54         0.00680       10 0.490        0  0.00140
     Ametabolized     AUC
[1,]      0.0e+00 0.0e+00
[2,]      4.6e-05 7.0e-06
[3,]      3.9e-04 2.9e-05
[4,]      1.1e-03 6.3e-05
[5,]      2.3e-03 1.1e-04
[6,]      3.8e-03 1.6e-04
Warning messages:
1: In solve_dermal_pbtk(parameters = p) :
  If route is not chosen, it is set to dermal by default.
2: In solve_dermal_pbtk(parameters = p) :
  Vvehicle not specified, so set to 0.1 L.
3: In solve_dermal_pbtk(parameters = p) :
  The initial.dose is automatically set to 1mg/kg.
4: In (function (chem.name = NULL, chem.cas = NULL, dtxsid = NULL,  :
  Rblood2plasma not recalculated. 
Set recalc.blood2plasma to TRUE if desired.
5: In (function (chem.name = NULL, chem.cas = NULL, dtxsid = NULL,  :
  Clearance not recalculated. 
Set recalc.clearance to TRUE if desired.
> 
> quit("no")
> proc.time()
   user  system elapsed 
   8.76    0.59    9.34