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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 [1,] 90.99990 0.000 0.00000 0.0000000 0.000e+00 0.000000 0.0e+00 0.0000 [2,] 91.00000 0.000 0.00000 0.0000000 0.000e+00 0.000000 0.0e+00 0.0000 [3,] 91.00010 57.410 0.04509 0.0005921 4.540e-06 0.000001 1.0e-07 0.0000 [4,] 91.33323 2.954 2.09200 2.9590000 5.400e-01 1.133000 5.4e-01 0.8699 [5,] 91.33333 2.951 2.09200 2.9590000 5.401e-01 1.133000 5.4e-01 0.8699 [6,] 91.33343 60.360 2.13700 2.9600000 5.401e-01 1.133000 5.4e-01 0.8700 Crest Ckidney Cplasma Atubules Ametabolized Rblood2plasma AUC [1,] 0.0000 0.0e+00 0.000e+00 0.0000 0.0000 3.390 0.00000 [2,] 0.0000 0.0e+00 0.000e+00 0.0000 0.0000 3.390 0.00000 [3,] 0.0000 1.0e-08 1.340e-06 0.0000 0.0000 3.390 0.00000 [4,] 0.7718 3.1e+00 1.593e-01 0.2141 0.1961 3.389 0.04107 [5,] 0.7718 3.1e+00 1.593e-01 0.2142 0.1962 3.389 0.04108 [6,] 0.7719 3.1e+00 1.594e-01 0.2143 0.1963 3.389 0.04110 fAUC Aplacenta Cplacenta Cfliver Cfven Cfart Cfgut Cflung Cfrest [1,] 0.00000 0.00000 0.0000 0.000 0.0000 0.0000 0.00 0.000 0.0000 [2,] 0.00000 0.00000 0.0000 0.000 0.0000 0.0000 0.00 0.000 0.0000 [3,] 0.00000 0.00000 0.0000 0.000 0.0000 0.0000 0.00 0.000 0.0000 [4,] 0.03146 0.06167 0.5733 2.667 0.4737 0.4737 1.91 1.098 0.7407 [5,] 0.03148 0.06168 0.5733 2.667 0.4737 0.4737 1.91 1.098 0.7407 [6,] 0.03149 0.06168 0.5734 2.667 0.4737 0.4737 1.91 1.098 0.7407 Cfthyroid Cfkidney Cfbrain Cfplasma Rfblood2plasma Qcardiac Qthyroid [1,] 0.000 0.000 0.0000 0.0000 3.788 8656 118.6 [2,] 0.000 0.000 0.0000 0.0000 3.788 8656 118.6 [3,] 0.000 0.000 0.0000 0.0000 3.788 8656 118.6 [4,] 1.044 2.871 0.8332 0.1249 3.792 8661 118.6 [5,] 1.044 2.871 0.8332 0.1249 3.792 8661 118.6 [6,] 1.045 2.871 0.8332 0.1249 3.792 8661 118.6 > 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 [1,] 91.0000 1.724e+02 0.0000 0.000000 0.000e+00 0.000000 0.0000000 0.000 [2,] 91.0001 1.722e+02 0.1353 0.001776 1.362e-05 0.000003 0.0000003 0.000 [3,] 92.0000 2.336e-02 6.1920 8.954000 1.655e+00 3.475000 1.6550000 2.748 [4,] 93.0000 3.170e-06 6.0160 8.701000 1.608e+00 3.376000 1.6080000 2.670 [5,] 94.0000 0.000e+00 5.8460 8.454000 1.562e+00 3.281000 1.5620000 2.595 [6,] 95.0000 0.000e+00 5.6800 8.215000 1.517e+00 3.188000 1.5170000 2.521 Crest Ckidney Cplasma Atubules Ametabolized Rblood2plasma AUC [1,] 0.000 0.000e+00 0.000e+00 0.000 0.000e+00 3.390 0.0000 [2,] 0.000 4.000e-08 4.020e-06 0.000 1.000e-08 3.390 0.0000 [3,] 2.390 9.509e+00 4.885e-01 2.349 2.012e+00 3.388 0.4499 [4,] 2.323 9.240e+00 4.747e-01 4.869 4.107e+00 3.387 0.9315 [5,] 2.257 8.978e+00 4.613e-01 7.321 6.143e+00 3.386 1.4000 [6,] 2.193 8.724e+00 4.482e-01 9.709 8.121e+00 3.385 1.8540 fAUC Aplacenta Cplacenta Cfliver Cfven Cfart Cfgut Cflung Cfrest [1,] 0.0000 0.0000 0.000e+00 0.000 0.000 0.000 0.000 0.000 0.000 [2,] 0.0000 0.0000 1.000e-08 0.000 0.000 0.000 0.000 0.000 0.000 [3,] 0.3511 0.1919 1.759e+00 8.202 1.459 1.459 5.874 3.376 2.278 [4,] 0.7296 0.1905 1.709e+00 7.971 1.423 1.423 5.708 3.281 2.214 [5,] 1.0970 0.1891 1.661e+00 7.745 1.387 1.387 5.546 3.188 2.151 [6,] 1.4550 0.1875 1.613e+00 7.525 1.351 1.351 5.389 3.097 2.090 Cfthyroid Cfkidney Cfbrain Cfplasma Rfblood2plasma Qcardiac Qthyroid [1,] 0.000 0.000 0.000 0.0000 3.788 8656 118.6 [2,] 0.000 0.000 0.000 0.0000 3.788 8656 118.6 [3,] 3.211 8.828 2.564 0.3840 3.800 8673 118.7 [4,] 3.120 8.579 2.491 0.3731 3.812 8690 118.8 [5,] 3.032 8.335 2.420 0.3626 3.824 8707 118.9 [6,] 2.946 8.099 2.352 0.3523 3.836 8724 119.0 > 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 [1,] 91.0000 1.724e+02 0.0000 0.000000 0.000e+00 0.000000 0.0000000 0.000 [2,] 91.0001 1.722e+02 0.1353 0.001776 1.362e-05 0.000003 0.0000003 0.000 [3,] 92.0000 2.336e-02 6.1920 8.954000 1.655e+00 3.475000 1.6550000 2.748 [4,] 93.0000 3.170e-06 6.0160 8.701000 1.608e+00 3.376000 1.6080000 2.670 [5,] 94.0000 0.000e+00 5.8460 8.454000 1.562e+00 3.281000 1.5620000 2.595 [6,] 95.0000 0.000e+00 5.6800 8.215000 1.517e+00 3.188000 1.5170000 2.521 Crest Ckidney Cplasma Atubules Ametabolized Rblood2plasma AUC [1,] 0.000 0.000e+00 0.000e+00 0.000 0.000e+00 3.390 0.0000 [2,] 0.000 4.000e-08 4.020e-06 0.000 1.000e-08 3.390 0.0000 [3,] 2.390 9.509e+00 4.885e-01 2.349 2.012e+00 3.388 0.4499 [4,] 2.323 9.240e+00 4.747e-01 4.869 4.107e+00 3.387 0.9315 [5,] 2.257 8.978e+00 4.613e-01 7.321 6.143e+00 3.386 1.4000 [6,] 2.193 8.724e+00 4.482e-01 9.709 8.121e+00 3.385 1.8540 fAUC Aplacenta Cplacenta Cfliver Cfven Cfart Cfgut Cflung Cfrest [1,] 0.0000 0.0000 0.000e+00 0.000 0.000 0.000 0.000 0.000 0.000 [2,] 0.0000 0.0000 1.000e-08 0.000 0.000 0.000 0.000 0.000 0.000 [3,] 0.3511 0.1919 1.759e+00 8.202 1.459 1.459 5.874 3.376 2.278 [4,] 0.7296 0.1905 1.709e+00 7.971 1.423 1.423 5.708 3.281 2.214 [5,] 1.0970 0.1891 1.661e+00 7.745 1.387 1.387 5.546 3.188 2.151 [6,] 1.4550 0.1875 1.613e+00 7.525 1.351 1.351 5.389 3.097 2.090 Cfthyroid Cfkidney Cfbrain Cfplasma Rfblood2plasma Qcardiac Qthyroid [1,] 0.000 0.000 0.000 0.0000 3.788 8656 118.6 [2,] 0.000 0.000 0.000 0.0000 3.788 8656 118.6 [3,] 3.211 8.828 2.564 0.3840 3.800 8673 118.7 [4,] 3.120 8.579 2.491 0.3731 3.812 8690 118.8 [5,] 3.032 8.335 2.420 0.3626 3.824 8707 118.9 [6,] 2.946 8.099 2.352 0.3523 3.836 8724 119.0 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')))] > # 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="")) adipose_density: 0.95 amnf_density: 1.01 arterial_blood_fraction: 0.16 brain_density: 1.04 BW: 61.1 BW_cubic_theta1: -0.010614 BW_cubic_theta2: 0.029161 BW_cubic_theta3: -0.00050203 Clint: 29.51 Clint.dist: 19.9,10.2,29.8,0 Clmetabolismc: 0.1219 Fabsgut: 0.6441 fblood_weight_ratio: 80 fBW_gompertz_theta0: 0.0018282 fBW_gompertz_theta1: 1.1735 fBW_gompertz_theta2: 0.077577 ffmx_density: 1.1 fhematocrit_cubic_theta1: 4.5061 fhematocrit_cubic_theta2: -0.18487 fhematocrit_cubic_theta3: 0.0026766 Fhep.assay.correction: 0.6744 Fraction_unbound_plasma_fetus: 0.03111 Funbound.plasma: 0.02434 Funbound.plasma.adjustment: 0.6321 Funbound.plasma.dist: 0.0385,0.0334,0.0456 gut_density: 1.04 hematocrit_quadratic_theta0: 39.192 hematocrit_quadratic_theta1: -0.10562 hematocrit_quadratic_theta2: -0.00071045 Kadipose2pu: 230.8 Kfbrain2pu: 214.6 Kfgut2pu: 491.7 Kfkidney2pu: 739 Kfliver2pu: 686.6 Kflung2pu: 282.6 Kfplacenta2pu: 147.2 Kfrbc2pu: 301.9 Kfrest2pu: 190.7 Kfthyroid2pu: 268.8 Kgut2pu: 520.6 kgutabs: 0.3711 kidney_density: 1.05 Kkidney2pu: 800.3 Kliver2pu: 753.2 Klung2pu: 292.2 Kplacenta2pu: 147.9 Krbc2pu: 301.5 Krest2pu: 200.9 Kthyroid2pu: 268.9 liver_density: 1.05 lung_density: 1.05 MA: 28840 million.cells.per.gliver: 110 MW: 228.3 pH_Plasma_fet: 7.28 pH_Plasma_mat: 7.38 pKa_Accept: NA pKa_Donor: 9.46 placenta_density: 1.02 Pow: 2089 pre_pregnant_BW: 61.1 Qadipose_percent_initial: 8.5 Qadipose_percent_terminal: 7.8 Qbrain_percent: 12 Qcardiac_cubic_theta0: 301.78 Qcardiac_cubic_theta1: 3.2512 Qcardiac_cubic_theta2: 0.15947 Qcardiac_cubic_theta3: -0.0047059 Qfbrain_percent: 14.3 Qfda_logistic_theta0: 1125.3 Qfda_logistic_theta1: 0.18031 Qfda_logistic_theta2: 35.939 Qfdv_gompertz_theta0: 1.892 Qfdv_gompertz_theta1: 0.098249 Qfdv_gompertz_theta2: 0.0064374 Qfgut_percent: 6.8 Qfkidney_percent: 5.4 Qfliver_percent: 6.5 Qflvtl_logistic_theta0: 506.3 Qflvtl_logistic_theta1: 0.21916 Qflvtl_logistic_theta2: 30.231 Qfnonplacental_percent: 75 Qfplacenta_logistic_theta0: 262.2 Qfplacenta_logistic_theta1: 0.22183 Qfplacenta_logistic_theta2: 28.784 Qfrvtl_logistic_theta0: 2466.5 Qfrvtl_logistic_theta1: 0.14837 Qfrvtl_logistic_theta2: 43.108 Qfthyroid_percent: 1.5 Qgfr_quadratic_theta0: 113.73 Qgfr_quadratic_theta1: 3.5784 Qgfr_quadratic_theta2: -0.067272 Qgut_percent: 16 Qgut_percent_initial: 17 Qgut_percent_terminal: 12.5 Qkidney_cubic_theta0: 53.248 Qkidney_cubic_theta1: 3.6447 Qkidney_cubic_theta2: -0.15357 Qkidney_cubic_theta3: 0.0016968 Qkidney_percent: 18 Qliver_percent_initial: 27 Qliver_percent_terminal: 20 Qplacenta_linear_theta1: 0.059176 Qthyroid_percent_initial: 1.5 Qthyroid_percent_terminal: 1.1 term: 40 thyroid_density: 1.05 Vamnf_logistic_theta0: 822.34 Vamnf_logistic_theta1: 0.26988 Vamnf_logistic_theta2: 20.15 venous_blood_fraction: 0.595 Vgutc: 0.019 Vkidneyc: 0.00458 Vliverc: 0.0233 Vlungc: 0.0158 Vplacenta_cubic_theta1: -1.7646 Vplacenta_cubic_theta2: 0.91775 Vplacenta_cubic_theta3: -0.011543 Vplasma_mod_logistic_theta0: 1.2406 Vplasma_mod_logistic_theta1: 0.31338 Vplasma_mod_logistic_theta2: 17.813 Vplasma_mod_logistic_theta3: 2.4958 Vthyroidc: 0.000283 Wadipose_linear_theta0: 17.067 Wadipose_linear_theta1: 0.14937 Wfbrain_gompertz_theta0: 0.01574 Wfbrain_gompertz_theta1: 0.70707 Wfbrain_gompertz_theta2: 0.064827 Wfgut_gompertz_theta0: 0.00081828 Wfgut_gompertz_theta1: 0.65028 Wfgut_gompertz_theta2: 0.047724 Wfkidney_gompertz_theta0: 6.3327e-05 Wfkidney_gompertz_theta1: 1.0409 Wfkidney_gompertz_theta2: 0.076435 Wfliver_gompertz_theta0: 0.0074774 Wfliver_gompertz_theta1: 0.65856 Wfliver_gompertz_theta2: 0.061662 Wflung_gompertz_theta0: 0.00030454 Wflung_gompertz_theta1: 1.0667 Wflung_gompertz_theta2: 0.084604 Wfthyroid_gompertz_theta0: 0.0038483 Wfthyroid_gompertz_theta1: 0.30799 Wfthyroid_gompertz_theta2: 0.0398 > > quit("no") > proc.time() user system elapsed 9.23 0.32 9.54