solve_full_pregnancy {httk} | R Documentation |
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
)
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 (http://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 |
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).
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.
Author(s)
Kimberly Truong
References
Kapraun DF, Sfeir M, Pearce RG, Davidson-Fritz SE, Lumen A, Dallmann A, Judson RS, Wambaugh JF (2022). “Evaluation of a rapid, generic human gestational dose model.” Reproductive Toxicology, 113, 172–188. doi:10.1016/j.reprotox.2022.09.004.
Truong KT, Wambaugh JF, Kapraun DF, Davidson-Fritz SE, Eytcheson S, Judson RS, Paul Friedman K (2025). “Interpretation of thyroid-relevant bioactivity data for comparison to in vivo exposures: A prioritization approach for putative chemical inhibitors of in vitro deiodinase activity.” Toxicology. doi:10.1016/j.tox.2025.154157.
See Also
Examples
# 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"))
# plot solution based on output
plt.out <- solve_full_pregnancy(chem.name = "genistein",
dose = 1, plt = TRUE)