mccall81_245T {mkin}

Datasets on aerobic soil metabolism of 2,4,5-T in six soils

Description

Time course of 2,4,5-trichlorophenoxyacetic acid, and the corresponding 2,4,5-trichlorophenol and 2,4,5-trichloroanisole as recovered in diethylether extracts.

Usage

mccall81_245T

Format

A dataframe containing the following variables.

name

the name of the compound observed. Note that T245 is used as an acronym for 2,4,5-T. T245 is a legitimate object name in R, which is necessary for specifying models using mkinmod.

time

a numeric vector containing sampling times in days after treatment

value

a numeric vector containing concentrations in percent of applied radioactivity

soil

a factor containing the name of the soil

Source

McCall P, Vrona SA, Kelley SS (1981) Fate of uniformly carbon-14 ring labelled 2,4,5-Trichlorophenoxyacetic acid and 2,4-dichlorophenoxyacetic acid. J Agric Chem 29, 100-107 doi:10.1021/jf00103a026

Examples

  SFO_SFO_SFO <- mkinmod(T245 = list(type = "SFO", to = "phenol"),
    phenol = list(type = "SFO", to = "anisole"),
    anisole = list(type = "SFO"))
  ## Not run: 
    fit.1 <- mkinfit(SFO_SFO_SFO, subset(mccall81_245T, soil == "Commerce"), quiet = TRUE)
    summary(fit.1)$bpar
    endpoints(fit.1)
    # formation fraction from phenol to anisol is practically 1. As we cannot
    # fix formation fractions when using the ilr transformation, we can turn of
    # the sink in the model generation
    SFO_SFO_SFO_2 <- mkinmod(T245 = list(type = "SFO", to = "phenol"),
      phenol = list(type = "SFO", to = "anisole", sink = FALSE),
      anisole = list(type = "SFO"))
    fit.2 <- mkinfit(SFO_SFO_SFO_2, subset(mccall81_245T, soil == "Commerce"),
      quiet = TRUE)
    summary(fit.2)$bpar
    endpoints(fit.1)
    plot_sep(fit.2)
  
## End(Not run)