R Under development (unstable) (2025-04-29 r88182 ucrt) -- "Unsuffered Consequences"
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> # R CMD BATCH --no-timing --no-restore --no-save montecarlo_tests.R montecarlo_tests.Rout
> 
> # Get rid of anything in the workspace:
> rm(list=ls()) 
> 
> library(httk)
> 
> # Reduce the number of samples used by Monte Carlo to decrease runtime for
> # CRAN checks (never use predictions with only ten draws):
> NSAMP <- 5
> 
> #
> #
> # Now test Monte Carlo for a variety of chemicals:
> # Clint and Fup are distributions, clint is zero:
> set.seed(1234)
> uM <- calc_mc_css(chem.cas="50594-66-6",samples=NSAMP,output.units="uM")
Human plasma concentration returned in uM units for 0.95 quantile.
Warning messages:
1: In get_clint(dtxsid = dtxsid, chem.name = chem.name, chem.cas = chem.cas,  :
  Clint is provided as a distribution.
2: In get_fup(dtxsid = dtxsid, chem.name = chem.name, chem.cas = chem.cas,  :
  Fraction unbound is provided as a distribution.
3: In get_caco2(chem.cas = chem.cas, chem.name = chem.name, dtxsid = dtxsid,  :
  Clint is provided as a distribution.
4: In (function (chem.name = NULL, chem.cas = NULL, dtxsid = NULL,  :
  calc_analytic_css deprecated argument daily.dose replaced with new argument dose, value given assigned to dose
> set.seed(1234)
> mgpL <- calc_mc_css(chem.cas="50594-66-6",samples=NSAMP,output.units="mg/L")
Human plasma concentration returned in mg/L units for 0.95 quantile.
Warning messages:
1: In get_clint(dtxsid = dtxsid, chem.name = chem.name, chem.cas = chem.cas,  :
  Clint is provided as a distribution.
2: In get_fup(dtxsid = dtxsid, chem.name = chem.name, chem.cas = chem.cas,  :
  Fraction unbound is provided as a distribution.
3: In get_caco2(chem.cas = chem.cas, chem.name = chem.name, dtxsid = dtxsid,  :
  Clint is provided as a distribution.
4: In (function (chem.name = NULL, chem.cas = NULL, dtxsid = NULL,  :
  calc_analytic_css deprecated argument daily.dose replaced with new argument dose, value given assigned to dose
> # Test unit conversions, molecular weight of Acifluorfen is 361.66:
> signif(mgpL/uM*1000,3)
95% 
362 
> # Human.Clint.pvalue > 0.05, no measured Rblood2plasma
> set.seed(1234)
> calc_mc_css(chem.cas="116-06-3",samples=NSAMP)
Human plasma concentration returned in mg/L units for 0.95 quantile.
  95% 
1.494 
Warning messages:
1: In get_caco2(chem.cas = chem.cas, chem.name = chem.name, dtxsid = dtxsid,  :
  Default value of 1.6 used for Caco2 permeability.
2: In (function (chem.name = NULL, chem.cas = NULL, dtxsid = NULL,  :
  calc_analytic_css deprecated argument daily.dose replaced with new argument dose, value given assigned to dose
> # Human.Funbound.plasma is below LOD (0.005), can't do PBPK, can't predict
> # Rblood2plasma
> set.seed(1234)
> calc_mc_css(chem.cas="101-05-3",samples=NSAMP)
Human plasma concentration returned in mg/L units for 0.95 quantile.
  95% 
2.369 
Warning messages:
1: In get_fup(dtxsid = dtxsid, chem.name = chem.name, chem.cas = chem.cas,  :
  Fraction unbound below limit of detection.
2: In (function (chem.cas = NULL, chem.name = NULL, dtxsid = NULL,  :
  Fraction unbound = 0, changed to 0.005.
3: In get_caco2(chem.cas = chem.cas, chem.name = chem.name, dtxsid = dtxsid,  :
  Default value of 1.6 used for Caco2 permeability.
4: In (function (chem.name = NULL, chem.cas = NULL, dtxsid = NULL,  :
  calc_analytic_css deprecated argument daily.dose replaced with new argument dose, value given assigned to dose
> # well-behaved chemical with a measured Rblood2plasma:
> set.seed(1234)
> calc_mc_css(chem.cas="15972-60-8",samples=NSAMP)
Human plasma concentration returned in mg/L units for 0.95 quantile.
   95% 
0.1355 
Warning messages:
1: In get_caco2(chem.cas = chem.cas, chem.name = chem.name, dtxsid = dtxsid,  :
  Default value of 1.6 used for Caco2 permeability.
2: In (function (chem.name = NULL, chem.cas = NULL, dtxsid = NULL,  :
  calc_analytic_css deprecated argument daily.dose replaced with new argument dose, value given assigned to dose
> # Chemical where median fup is 0 but upper 95th percentile is non-zero:
> set.seed(1234)
> calc_mc_css(dtxsid="DTXSID5041726",samples=NSAMP)
Human plasma concentration returned in mg/L units for 0.95 quantile.
 95% 
1901 
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 get_caco2(chem.cas = chem.cas, chem.name = chem.name, dtxsid = dtxsid,  :
  Default value of 1.6 used for Caco2 permeability.
3: In (function (chem.name = NULL, chem.cas = NULL, dtxsid = NULL,  :
  calc_analytic_css deprecated argument daily.dose replaced with new argument dose, value given assigned to dose
> 
> quit("no")
> proc.time()
   user  system elapsed 
  13.25    0.45   13.68