R Under development (unstable) (2024-08-23 r87049 ucrt) -- "Unsuffered Consequences" Copyright (C) 2024 The R Foundation for Statistical Computing Platform: x86_64-w64-mingw32/x64 R is free software and comes with ABSOLUTELY NO WARRANTY. You are welcome to redistribute it under certain conditions. Type 'license()' or 'licence()' for distribution details. R is a collaborative project with many contributors. Type 'contributors()' for more information and 'citation()' on how to cite R or R packages in publications. Type 'demo()' for some demos, 'help()' for on-line help, or 'help.start()' for an HTML browser interface to help. Type 'q()' to quit R. > # R CMD BATCH --no-timing --no-restore --no-save fetal_pbtk_testing.R fetal_pbtk_testing.Rout > > # Get rid of anything in the workspace: > rm(list=ls()) > > library(httk) > > head(solve_fetal_pbtk(chem.name = 'bisphenol a', daily.dose = 1, + doses.per.day = 3)) None of the monitored components undergo unit conversions (i.e. conversion factor of 1). AUC is area under the maternal plasma concentration curve in uM*days units. fAUC is area under the fetal plasma concentration curve in uM*days units. The model outputs are provided in the following units: umol: Agutlumen, Atubules, Ametabolized, Aplacenta uM: Cgut, Cliver, Cven, Clung, Cart, Cadipose, Crest, Ckidney, Cplasma, Cplacenta, Cfliver, Cfven, Cfart, Cfgut, Cflung, Cfrest, Cfthyroid, Cfkidney, Cfbrain, Cfplasma unitless: Rblood2plasma, Rfblood2plasma uM*days: AUC, fAUC L/d: Qcardiac, Qthyroid time Agutlumen Cgut Cliver Cven Clung Cart Cadipose Crest Ckidney [1,] 91 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 [2,] 92 3.111 6.237 8.951 1.647 3.457 1.647 2.707 2.370 9.461 [3,] 93 3.111 12.300 17.730 3.268 6.862 3.268 5.400 4.713 18.780 [4,] 94 3.111 18.190 26.240 4.841 10.170 4.841 8.014 6.987 27.820 [5,] 95 3.111 23.910 34.510 6.366 13.380 6.366 10.550 9.194 36.600 [6,] 96 3.111 29.460 42.540 7.846 16.490 7.846 13.010 11.340 45.130 Cplasma Atubules Ametabolized Rblood2plasma AUC fAUC Aplacenta [1,] 0.0000 0.000 0.000 3.390 0.0000 0.0000 0.0000 [2,] 0.4861 1.496 1.300 3.388 0.2864 0.2226 0.1909 [3,] 0.9649 5.532 4.712 3.387 1.0580 0.8264 0.3872 [4,] 1.4300 12.050 10.170 3.386 2.3010 1.8010 0.5859 [5,] 1.8810 20.980 17.630 3.385 4.0020 3.1350 0.7869 [6,] 2.3190 32.260 27.020 3.384 6.1480 4.8190 0.9902 Cplacenta Cfliver Cfven Cfart Cfgut Cflung Cfrest Cfthyroid Cfkidney [1,] 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 [2,] 1.750 8.153 1.451 1.451 5.839 3.356 2.264 3.192 8.775 [3,] 3.473 16.190 2.890 2.890 11.590 6.664 4.496 6.339 17.430 [4,] 5.146 23.990 4.296 4.296 17.180 9.876 6.663 9.393 25.820 [5,] 6.770 31.570 5.669 5.669 22.610 12.990 8.767 12.360 33.970 [6,] 8.346 38.920 7.010 7.010 27.870 16.020 10.810 15.240 41.890 Cfbrain Cfplasma Rfblood2plasma Qcardiac Qthyroid [1,] 0.000 0.0000 3.788 8656 118.6 [2,] 2.548 0.3818 3.800 8673 118.7 [3,] 5.060 0.7580 3.812 8690 118.8 [4,] 7.498 1.1230 3.824 8707 118.9 [5,] 9.865 1.4780 3.836 8724 119.0 [6,] 12.160 1.8220 3.848 8741 119.1 > head(solve_fetal_pbtk(chem.cas="80-05-7")) None of the monitored components undergo unit conversions (i.e. conversion factor of 1). AUC is area under the maternal plasma concentration curve in uM*days units. fAUC is area under the fetal plasma concentration curve in uM*days units. The model outputs are provided in the following units: umol: Agutlumen, Atubules, Ametabolized, Aplacenta uM: Cgut, Cliver, Cven, Clung, Cart, Cadipose, Crest, Ckidney, Cplasma, Cplacenta, Cfliver, Cfven, Cfart, Cfgut, Cflung, Cfrest, Cfthyroid, Cfkidney, Cfbrain, Cfplasma unitless: Rblood2plasma, Rfblood2plasma uM*days: AUC, fAUC L/d: Qcardiac, Qthyroid time Agutlumen Cgut Cliver Cven Clung Cart Cadipose Crest Ckidney [1,] 91 1.724e+02 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 [2,] 92 2.336e-02 6.192 8.954 1.655 3.475 1.655 2.748 2.390 9.509 [3,] 93 3.170e-06 6.016 8.701 1.608 3.376 1.608 2.670 2.323 9.240 [4,] 94 0.000e+00 5.846 8.454 1.562 3.281 1.562 2.595 2.257 8.978 [5,] 95 0.000e+00 5.680 8.215 1.517 3.188 1.517 2.521 2.193 8.724 [6,] 96 0.000e+00 5.519 7.982 1.474 3.097 1.474 2.450 2.131 8.476 Cplasma Atubules Ametabolized Rblood2plasma AUC fAUC Aplacenta [1,] 0.0000 0.000 0.000 3.390 0.0000 0.0000 0.0000 [2,] 0.4885 2.349 2.012 3.388 0.4499 0.3511 0.1919 [3,] 0.4747 4.869 4.107 3.387 0.9315 0.7296 0.1905 [4,] 0.4613 7.321 6.143 3.386 1.4000 1.0970 0.1891 [5,] 0.4482 9.709 8.121 3.385 1.8540 1.4550 0.1875 [6,] 0.4355 12.030 10.040 3.384 2.2960 1.8020 0.1860 Cplacenta Cfliver Cfven Cfart Cfgut Cflung Cfrest Cfthyroid Cfkidney [1,] 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 [2,] 1.759 8.202 1.459 1.459 5.874 3.376 2.278 3.211 8.828 [3,] 1.709 7.971 1.423 1.423 5.708 3.281 2.214 3.120 8.579 [4,] 1.661 7.745 1.387 1.387 5.546 3.188 2.151 3.032 8.335 [5,] 1.613 7.525 1.351 1.351 5.389 3.097 2.090 2.946 8.099 [6,] 1.568 7.312 1.317 1.317 5.236 3.009 2.031 2.862 7.869 Cfbrain Cfplasma Rfblood2plasma Qcardiac Qthyroid [1,] 0.000 0.0000 3.788 8656 118.6 [2,] 2.564 0.3840 3.800 8673 118.7 [3,] 2.491 0.3731 3.812 8690 118.8 [4,] 2.420 0.3626 3.824 8707 118.9 [5,] 2.352 0.3523 3.836 8724 119.0 [6,] 2.285 0.3423 3.848 8741 119.1 > head(solve_fetal_pbtk(parameters=parameterize_fetal_pbtk(chem.cas="80-05-7"))) None of the monitored components undergo unit conversions (i.e. conversion factor of 1). AUC is area under the maternal plasma concentration curve in uM*days units. fAUC is area under the fetal plasma concentration curve in uM*days units. The model outputs are provided in the following units: umol: Agutlumen, Atubules, Ametabolized, Aplacenta uM: Cgut, Cliver, Cven, Clung, Cart, Cadipose, Crest, Ckidney, Cplasma, Cplacenta, Cfliver, Cfven, Cfart, Cfgut, Cflung, Cfrest, Cfthyroid, Cfkidney, Cfbrain, Cfplasma unitless: Rblood2plasma, Rfblood2plasma uM*days: AUC, fAUC L/d: Qcardiac, Qthyroid time Agutlumen Cgut Cliver Cven Clung Cart Cadipose Crest Ckidney [1,] 91 1.724e+02 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 [2,] 92 2.336e-02 6.192 8.954 1.655 3.475 1.655 2.748 2.390 9.509 [3,] 93 3.170e-06 6.016 8.701 1.608 3.376 1.608 2.670 2.323 9.240 [4,] 94 0.000e+00 5.846 8.454 1.562 3.281 1.562 2.595 2.257 8.978 [5,] 95 0.000e+00 5.680 8.215 1.517 3.188 1.517 2.521 2.193 8.724 [6,] 96 0.000e+00 5.519 7.982 1.474 3.097 1.474 2.450 2.131 8.476 Cplasma Atubules Ametabolized Rblood2plasma AUC fAUC Aplacenta [1,] 0.0000 0.000 0.000 3.390 0.0000 0.0000 0.0000 [2,] 0.4885 2.349 2.012 3.388 0.4499 0.3511 0.1919 [3,] 0.4747 4.869 4.107 3.387 0.9315 0.7296 0.1905 [4,] 0.4613 7.321 6.143 3.386 1.4000 1.0970 0.1891 [5,] 0.4482 9.709 8.121 3.385 1.8540 1.4550 0.1875 [6,] 0.4355 12.030 10.040 3.384 2.2960 1.8020 0.1860 Cplacenta Cfliver Cfven Cfart Cfgut Cflung Cfrest Cfthyroid Cfkidney [1,] 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 [2,] 1.759 8.202 1.459 1.459 5.874 3.376 2.278 3.211 8.828 [3,] 1.709 7.971 1.423 1.423 5.708 3.281 2.214 3.120 8.579 [4,] 1.661 7.745 1.387 1.387 5.546 3.188 2.151 3.032 8.335 [5,] 1.613 7.525 1.351 1.351 5.389 3.097 2.090 2.946 8.099 [6,] 1.568 7.312 1.317 1.317 5.236 3.009 2.031 2.862 7.869 Cfbrain Cfplasma Rfblood2plasma Qcardiac Qthyroid [1,] 0.000 0.0000 3.788 8656 118.6 [2,] 2.564 0.3840 3.800 8673 118.7 [3,] 2.491 0.3731 3.812 8690 118.8 [4,] 2.420 0.3626 3.824 8707 118.9 [5,] 2.352 0.3523 3.836 8724 119.0 [6,] 2.285 0.3423 3.848 8741 119.1 Warning messages: 1: In solve_model(chem.name = chem.name, chem.cas = chem.cas, dtxsid = dtxsid, : Rblood2plasma not recalculated. Set recalc.blood2plasma to TRUE if desired. 2: In solve_model(chem.name = chem.name, chem.cas = chem.cas, dtxsid = dtxsid, : Clearance not recalculated. Set recalc.clearance to TRUE if desired. > > p <- parameterize_fetal_pbtk(chem.name='bisphenol a')[sort(names(parameterize_fetal_pbtk(chem.name='bisphenol a')))] > for (this.param in sort(tolower(names(p)))) cat(paste(this.param,": ",p[[this.param]],"\n")) adipose_density : 0.95 amnf_density : 1.01 arterial_blood_fraction : 0.16 brain_density : 1.04 bw : bw_cubic_theta1 : bw_cubic_theta2 : bw_cubic_theta3 : caco2.pab : caco2.pab.dist : clint : clint.dist : clmetabolismc : fabsgut : fblood_weight_ratio : 80 fbw_gompertz_theta0 : fbw_gompertz_theta1 : fbw_gompertz_theta2 : ffmx_density : 1.1 fhematocrit_cubic_theta1 : 4.5061 fhematocrit_cubic_theta2 : -0.18487 fhematocrit_cubic_theta3 : 0.0026766 fhep.assay.correction : fraction_unbound_plasma_fetus : funbound.plasma : funbound.plasma.adjustment : funbound.plasma.dist : gut_density : 1.04 hematocrit_quadratic_theta0 : 39.192 hematocrit_quadratic_theta1 : -0.10562 hematocrit_quadratic_theta2 : -0.00071045 kadipose2pu : kfbrain2pu : kfgut2pu : kfkidney2pu : kfliver2pu : kflung2pu : kfplacenta2pu : kfrbc2pu : kfrest2pu : kfthyroid2pu : kgut2pu : kgutabs : 0.3711 kidney_density : 1.05 kkidney2pu : kliver2pu : klung2pu : kplacenta2pu : krbc2pu : krest2pu : kthyroid2pu : liver_density : 1.05 lung_density : 1.05 ma : million.cells.per.gliver : 110 mw : ph_plasma_fet : ph_plasma_mat : pka_accept : pka_donor : placenta_density : 1.02 pow : pre_pregnant_bw : qadipose_percent_initial : qadipose_percent_terminal : qbrain_percent : qcardiac_cubic_theta0 : qcardiac_cubic_theta1 : qcardiac_cubic_theta2 : qcardiac_cubic_theta3 : qfbrain_percent : qfda_logistic_theta0 : qfda_logistic_theta1 : qfda_logistic_theta2 : qfdv_gompertz_theta0 : qfdv_gompertz_theta1 : qfdv_gompertz_theta2 : qfgut_percent : qfkidney_percent : qfliver_percent : qflvtl_logistic_theta0 : qflvtl_logistic_theta1 : qflvtl_logistic_theta2 : qfnonplacental_percent : qfplacenta_logistic_theta0 : qfplacenta_logistic_theta1 : qfplacenta_logistic_theta2 : qfrvtl_logistic_theta0 : qfrvtl_logistic_theta1 : qfrvtl_logistic_theta2 : qfthyroid_percent : qgfr_quadratic_theta0 : qgfr_quadratic_theta1 : qgfr_quadratic_theta2 : qgut_percent : qgut_percent_initial : qgut_percent_terminal : qkidney_cubic_theta0 : qkidney_cubic_theta1 : qkidney_cubic_theta2 : qkidney_cubic_theta3 : qkidney_percent : qliver_percent_initial : qliver_percent_terminal : qplacenta_linear_theta1 : qthyroid_percent_initial : qthyroid_percent_terminal : term : 40 thyroid_density : 1.05 vamnf_logistic_theta0 : vamnf_logistic_theta1 : vamnf_logistic_theta2 : venous_blood_fraction : 0.595 vgutc : vkidneyc : vliverc : vlungc : vplacenta_cubic_theta1 : vplacenta_cubic_theta2 : vplacenta_cubic_theta3 : vplasma_mod_logistic_theta0 : vplasma_mod_logistic_theta1 : vplasma_mod_logistic_theta2 : vplasma_mod_logistic_theta3 : vthyroidc : wadipose_linear_theta0 : wadipose_linear_theta1 : wfbrain_gompertz_theta0 : wfbrain_gompertz_theta1 : wfbrain_gompertz_theta2 : wfgut_gompertz_theta0 : wfgut_gompertz_theta1 : wfgut_gompertz_theta2 : wfkidney_gompertz_theta0 : wfkidney_gompertz_theta1 : wfkidney_gompertz_theta2 : wfliver_gompertz_theta0 : wfliver_gompertz_theta1 : wfliver_gompertz_theta2 : wflung_gompertz_theta0 : wflung_gompertz_theta1 : wflung_gompertz_theta2 : wfthyroid_gompertz_theta0 : wfthyroid_gompertz_theta1 : wfthyroid_gompertz_theta2 : > > quit("no") > proc.time() user system elapsed 8.95 0.42 9.37