httk (version 1.8)

get_wetmore_oral_equiv: Get Wetmore Oral Equivalent Dose

Description

This function converts a chemical plasma concetration to an oral equivalent dose using the values from the Wetmore et al. (2012) and (2013) publications.

Usage

get_wetmore_oral_equiv(conc,chem.name=NULL,chem.cas=NULL,suppress.messages=F,
                       which.quantile=0.95,species="Human",input.units='uM',
                       output.units='mg',clearance.assay.conc=NULL,...)

Arguments

conc

Bioactive in vitro concentration in units of specified input.units, default of uM.

chem.name

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

chem.cas

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

input.units

Units of given concentration, default of uM but can also be mg/L.

output.units

Units of dose, default of 'mg' for mg/kg BW/ day or 'mol' for mol/ kg BW/ day.

suppress.messages

Suppress output messages.

which.quantile

Which quantile from the SimCYP Monte Carlo simulation is requested. Can be a vector. Papers include 0.05, 0.5, and 0.95 for humans and 0.5 for rats.

species

Species desired (either "Rat" or default "Human").

clearance.assay.conc

Concentration of chemical used in measureing intrinsic clearance data, 1 or 10 uM.

...

Additional parameters passed to get_wetmore_css.

Value

Equivalent dose in specified units, default of mg/kg BW/day.

References

Wetmore, B.A., Wambaugh, J.F., Ferguson, S.S., Sochaski, M.A., Rotroff, D.M., Freeman, K., Clewell, H.J., Dix, D.H., Andersen, M.E., Houck, K.A., Allen, B., Judson, R.S., Sing, R., Kavlock, R.J., Richard, A.M., and Thomas, R.S., "Integration of Dosimetry, Exposure and High-Throughput Screening Data in Chemical Toxicity Assessment," Toxicological Sciences 125 157-174 (2012)

Wetmore, B.A., Wambaugh, J.F., Ferguson, S.S., Li, L., Clewell, H.J. III, Judson, R.S., Freeman, K., Bao, W, Sochaski, M.A., Chu T.-M., Black, M.B., Healy, E, Allen, B., Andersen M.E., Wolfinger, R.D., and Thomas R.S., "The Relative Impact of Incorporating Pharmacokinetics on Predicting in vivo Hazard and Mode-of-Action from High-Throughput in vitro Toxicity Assays" Toxicological Sciences, 132:327-346 (2013).

Wetmore, B. A., Wambaugh, J. F., Allen, B., Ferguson, S. S., Sochaski, M. A., Setzer, R. W., Houck, K. A., Strope, C. L., Cantwell, K., Judson, R. S., LeCluyse, E., Clewell, H.J. III, Thomas, R.S., and Andersen, M. E. (2015). "Incorporating High-Throughput Exposure Predictions with Dosimetry-Adjusted In Vitro Bioactivity to Inform Chemical Toxicity Testing" Toxicological Sciences, kfv171.

Examples

# NOT RUN {
table <- NULL
for(this.cas in sample(get_wetmore_cheminfo(),50)) table <- rbind(table,cbind(
as.data.frame(this.cas),as.data.frame(get_wetmore_oral_equiv(conc=1,chem.cas=this.cas))))




get_wetmore_oral_equiv(0.1,chem.cas="34256-82-1")

get_wetmore_oral_equiv(0.1,chem.cas="34256-82-1",which.quantile=c(0.05,0.5,0.95))
# }