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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 time Agutlumen Cgut Cliver Cven Clung Cart Cadipose [1,] 91.00000 0.000 0.00000 0.000000 0.000000 0.000000 0.0000 0.0000 [2,] 91.00010 57.410 0.04509 0.000595 0.000005 0.000001 0.0000 0.0000 [3,] 91.33323 2.954 2.09200 2.958000 0.539500 1.134000 0.5395 0.8700 [4,] 91.33333 2.951 2.09200 2.958000 0.539500 1.134000 0.5395 0.8701 [5,] 91.33343 60.360 2.13700 2.959000 0.539600 1.134000 0.5395 0.8701 [6,] 91.66657 3.106 4.17500 5.965000 1.095000 2.302000 1.0950 1.7920 Crest Ckidney Cplasma Atubules Ametabolized Rblood2plasma AUC [1,] 0.0000 0.000 0.000000 0.0000 0.0000 3.388 0.00000 [2,] 0.0000 0.000 0.000001 0.0000 0.0000 3.388 0.00000 [3,] 0.7718 3.098 0.159300 0.2136 0.1954 3.387 0.04106 [4,] 0.7719 3.099 0.159300 0.2137 0.1954 3.387 0.04107 [5,] 0.7719 3.099 0.159300 0.2138 0.1955 3.387 0.04109 [6,] 1.5740 6.290 0.323300 0.7105 0.6272 3.387 0.13640 fAUC Aplacenta Cplacenta Cfliver Cfven Cfart Cfgut Cflung Cfrest [1,] 0.00000 0.00000 0.0000 0.000 0.0000 0.0000 0.000 0.000 0.0000 [2,] 0.00000 0.00000 0.0000 0.000 0.0000 0.0000 0.000 0.000 0.0000 [3,] 0.03148 0.06161 0.5727 2.666 0.4733 0.4733 1.911 1.099 0.7409 [4,] 0.03149 0.06161 0.5727 2.667 0.4733 0.4733 1.911 1.099 0.7410 [5,] 0.03151 0.06161 0.5727 2.667 0.4733 0.4733 1.911 1.099 0.7410 [6,] 0.10570 0.12600 1.1630 5.419 0.9628 0.9628 3.883 2.234 1.5060 Cfthyroid Cfkidney Cfbrain Cfplasma Rfblood2plasma [1,] 0.000 0.000 0.0000 0.000 3.783 [2,] 0.000 0.000 0.0000 0.000 3.783 [3,] 1.044 2.870 0.8333 0.125 3.787 [4,] 1.044 2.870 0.8333 0.125 3.787 [5,] 1.044 2.870 0.8333 0.125 3.787 [6,] 2.121 5.832 1.6940 0.254 3.791 > 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 time Agutlumen Cgut Cliver Cven Clung Cart Cadipose Crest [1,] 91.0000 1.724e+02 0.0000 0.000000 0.000000 0.000000 0.000 0.000 0.000 [2,] 91.0001 1.722e+02 0.1353 0.001775 0.000014 0.000004 0.000 0.000 0.000 [3,] 92.0000 2.336e-02 6.1920 8.951000 1.654000 3.478000 1.654 2.748 2.391 [4,] 93.0000 3.000e-06 6.0180 8.699000 1.607000 3.380000 1.607 2.671 2.323 [5,] 94.0000 0.000e+00 5.8470 8.453000 1.561000 3.285000 1.561 2.596 2.258 [6,] 95.0000 0.000e+00 5.6820 8.214000 1.516000 3.192000 1.516 2.522 2.194 Ckidney Cplasma Atubules Ametabolized Rblood2plasma AUC fAUC [1,] 0.000 0.000000 0.000 0.000 3.388 0.0000 0.0000 [2,] 0.000 0.000004 0.000 0.000 3.388 0.0000 0.0000 [3,] 9.504 0.488400 2.343 2.004 3.386 0.4497 0.3512 [4,] 9.237 0.474600 4.857 4.091 3.385 0.9312 0.7300 [5,] 8.975 0.461200 7.304 6.119 3.384 1.3990 1.0980 [6,] 8.722 0.448200 9.686 8.089 3.383 1.8540 1.4560 Aplacenta Cplacenta Cfliver Cfven Cfart Cfgut Cflung Cfrest Cfthyroid [1,] 0.0000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 [2,] 0.0000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 [3,] 0.1917 1.757 8.200 1.458 1.458 5.876 3.380 2.279 3.209 [4,] 0.1903 1.707 7.969 1.422 1.422 5.710 3.285 2.215 3.119 [5,] 0.1889 1.659 7.744 1.386 1.386 5.549 3.192 2.152 3.031 [6,] 0.1874 1.612 7.525 1.351 1.351 5.392 3.101 2.091 2.945 Cfkidney Cfbrain Cfplasma Rfblood2plasma [1,] 0.000 0.000 0.0000 3.783 [2,] 0.000 0.000 0.0000 3.783 [3,] 8.825 2.564 0.3842 3.795 [4,] 8.576 2.492 0.3734 3.807 [5,] 8.334 2.421 0.3628 3.819 [6,] 8.098 2.353 0.3526 3.831 > 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 time Agutlumen Cgut Cliver Cven Clung Cart Cadipose Crest [1,] 91.0000 1.724e+02 0.0000 0.000000 0.000000 0.000000 0.000 0.000 0.000 [2,] 91.0001 1.722e+02 0.1353 0.001775 0.000014 0.000004 0.000 0.000 0.000 [3,] 92.0000 2.336e-02 6.1920 8.951000 1.654000 3.478000 1.654 2.748 2.391 [4,] 93.0000 3.000e-06 6.0180 8.699000 1.607000 3.380000 1.607 2.671 2.323 [5,] 94.0000 0.000e+00 5.8470 8.453000 1.561000 3.285000 1.561 2.596 2.258 [6,] 95.0000 0.000e+00 5.6820 8.214000 1.516000 3.192000 1.516 2.522 2.194 Ckidney Cplasma Atubules Ametabolized Rblood2plasma AUC fAUC [1,] 0.000 0.000000 0.000 0.000 3.388 0.0000 0.0000 [2,] 0.000 0.000004 0.000 0.000 3.388 0.0000 0.0000 [3,] 9.504 0.488400 2.343 2.004 3.386 0.4497 0.3512 [4,] 9.237 0.474600 4.857 4.091 3.385 0.9312 0.7300 [5,] 8.975 0.461200 7.304 6.119 3.384 1.3990 1.0980 [6,] 8.722 0.448200 9.686 8.089 3.383 1.8540 1.4560 Aplacenta Cplacenta Cfliver Cfven Cfart Cfgut Cflung Cfrest Cfthyroid [1,] 0.0000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 [2,] 0.0000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 [3,] 0.1917 1.757 8.200 1.458 1.458 5.876 3.380 2.279 3.209 [4,] 0.1903 1.707 7.969 1.422 1.422 5.710 3.285 2.215 3.119 [5,] 0.1889 1.659 7.744 1.386 1.386 5.549 3.192 2.152 3.031 [6,] 0.1874 1.612 7.525 1.351 1.351 5.392 3.101 2.091 2.945 Cfkidney Cfbrain Cfplasma Rfblood2plasma [1,] 0.000 0.000 0.0000 3.783 [2,] 0.000 0.000 0.0000 3.783 [3,] 8.825 2.564 0.3842 3.795 [4,] 8.576 2.492 0.3734 3.807 [5,] 8.334 2.421 0.3628 3.819 [6,] 8.098 2.353 0.3526 3.831 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: 29.53 Clint.dist: 19.9,10.2,29.8,0 Clmetabolismc: 0.1217 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: 0.6738 Fraction_unbound_plasma_fetus: 0.03104 Funbound.plasma: 0.02429 Funbound.plasma.adjustment: 0.631 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: 231.4 Kfbrain2pu: 215 Kfgut2pu: 492.7 Kfkidney2pu: 740 Kfliver2pu: 687.6 Kflung2pu: 283.4 Kfplacenta2pu: 147.3 Kfrbc2pu: 302.1 Kfrest2pu: 191.1 Kfthyroid2pu: 269.1 Kgut2pu: 521.9 kgutabs: 0.3711 kidney_density: 1.05 Kkidney2pu: 801.8 Kliver2pu: 754.7 Klung2pu: 293.2 Kplacenta2pu: 148.1 Krbc2pu: 301.9 Krest2pu: 201.4 Kthyroid2pu: 269.4 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: pKa_Donor: 9.78,10.4 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 14.06 0.31 14.35