httk (version 2.7.2)

solve_full_pregnancy: Solve_full_pregnancy

Description

This function solves for the amounts (in umol) or concentrations (in uM) of a chemical in different tissues of a maternal-fetal system over the full course of human pregnancy given a dose and dosing frequency.

Usage

solve_full_pregnancy(
  chem.name = NULL,
  chem.cas = NULL,
  dtxsid = NULL,
  time.course = seq(0, 40 * 7, 1),
  dose = NULL,
  daily.dose = NULL,
  doses.per.day = NULL,
  class.exclude = TRUE,
  physchem.exclude = TRUE,
  track.vars = NULL,
  plt = FALSE
)

Value

A matrix with columns for time (in days), each compartment, the area under the curve (for plasma vs time), and plasma, and a row for each time point.

Arguments

chem.name

Either the chemical name, CAS number, or DTXSID must be specified.

chem.cas

Either the chemical name, CAS number, or DTXSID must be specified.

dtxsid

EPA's DSSTox Structure ID (https://comptox.epa.gov/dashboard)

time.course

Time sequence in days. Default is from 0th week of pregnancy to 40th, incremented by day.

dose

Amount of a single, initial dose (on day 0) in mg/kg BW.

daily.dose

Total daily dose, mg/kg BW for 40 weeks.

doses.per.day

Number of doses per day for 40 weeks.

class.exclude

Exclude chemical classes identified as outside of domain of applicability for fetal_pbtk and 1tri_pbtk models (i.e. PFAS chemicals).

physchem.exclude

Exclude chemicals on the basis of physico-chemical properties (currently only Henry's law constant) as specified by the modelinfo files for fetal_pbtk and 1tri_pbtk.

track.vars

which variables to return in solution output dataframe

plt

plots all outputs, if TRUE

Author

Kimberly Truong

Details

The simulation starts at the 0th week and ends at 40 weeks of pregnancy (term), covering all trimesters of human pregnancy. This is accomplished by stitching together the 1tri and fetal PBTK models with appropriate initial conditions, as described in Truong et al. (TBD).

References

kapraun2022fetalmodelhttk

truong2025fullpregnancyhttk

See Also

solve_1tri_pbtk

solve_fetal_pbtk

parameterize_1tri_pbtk

parameterize_fetal_pbtk

Examples

# \donttest{
library(httk)

# dosing schedule of 1 mg/kg BW/day for 40 weeks
# return solution by hour
out <- solve_full_pregnancy(chem.name = "fipronil",  
                           daily.dose = 1, 
                           doses.per.day = 1,
                           time.course = seq(0, 40*7, 1/24))
                   
                               
# return solution in chemical amounts for fetal compartments + placenta
maternal_compts <- c('gutlumen', 'gut', 'liver', 'kidney', 'lung', 'ven', 'art', 
'adipose','thyroid', 'rest')

fetal_compts <- c(maternal_compts[! maternal_compts %in% c('adipose', 'gutlumen') ], 
"brain")

amt.out <- solve_full_pregnancy(chem.name = "fipronil",  
                               daily.dose = 1, 
                               doses.per.day = 1,
                               time.course = seq(0, 40*7, 1), 
                               track.vars = c(paste0("Af", fetal_compts), "Aplacenta"))

# return solution in concentrations for fetal compartments + placenta 
conc.out <- solve_full_pregnancy(chem.name = "fipronil", 
                                daily.dose = 1, 
                                doses.per.day = 1,
                                time.course = seq(0, 40*7, 1), 
                                track.vars = c(paste0("Cf", fetal_compts), "Cplacenta"))

# }