calc_ma: Calculate the membrane affinity
In httk: High-Throughput Toxicokinetics

calc_ma

R Documentation

Calculate the membrane affinity

Description

Membrane affinity (MA) is the membrane:water partition coefficient. MA chacterizes chemical partitioning into membranes formed from neutral phospholipids (K_nPL). Pearce et al. (2017) compared five different methods for predicting membrane affinity using measured data for 59 compounds. The method of Yun and Edgington (2013) was identified as the best: MA = 10^(1.294 + 0.304 * log₁₀(P_ow)

Usage

calc_ma(
  chem.cas = NULL,
  chem.name = NULL,
  dtxsid = NULL,
  parameters = NULL,
  suppress.messages = FALSE
)

Arguments

`chem.cas`	Chemical Abstract Services Registry Number (CAS-RN) – if parameters is not specified then the chemical must be identified by either CAS, name, or DTXISD
`chem.name`	Chemical name (spaces and capitalization ignored) – if parameters is not specified then the chemical must be identified by either CAS, name, or DTXISD
`dtxsid`	EPA's 'DSSTox Structure ID (https://comptox.epa.gov/dashboard) – if parameters is not specified then the chemical must be identified by either CAS, name, or DTXSIDs
`parameters`	Parameters from the appropriate parameterization function for the model indicated by argument model
`suppress.messages`	Whether or not the output message is suppressed.

Value

A numeric fraction unpbound in plasma between zero and one

Author(s)

John Wambaugh

References

Pearce, Robert G., et al. "Evaluation and calibration of high-throughput predictions of chemical distribution to tissues." Journal of pharmacokinetics and pharmacodynamics 44.6 (2017): 549-565.

Yun, Y. E., and A. N. Edginton. "Correlation-based prediction of tissue-to-plasma partition coefficients using readily available input parameters." Xenobiotica 43.10 (2013): 839-852.

httk documentation built on Sept. 11, 2024, 9:32 p.m.