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

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.

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 labeled 2,4,5-Trichlorophenoxyacetic acid and 2,4-dichlorophenoxyacetic acid. J Agric Chem 29, 100-107 http://dx.doi.org/10.1021/jf00103a026

Examples

  SFO_SFO_SFO <- mkinmod(T245 = list(type = "SFO", to = "phenol"),
                         phenol = list(type = "SFO", to = "anisole"),
                         anisole = list(type = "SFO"))
#> Successfully compiled differential equation model from auto-generated C code.
  
    fit.1 <- mkinfit(SFO_SFO_SFO, subset(mccall81_245T, soil == "Commerce"), quiet = TRUE)
#> Warning: Observations with value of zero were removed from the data
    summary(fit.1)$bpar
#> Warning: NaNs wurden erzeugt
#>                      Estimate  se_notrans   t value       Pr(>t)        Lower
#> T245_0           1.038550e+02 2.150809526 48.286486 3.542195e-18 99.246062243
#> k_T245_sink      1.636106e-02         NaN       NaN          NaN  0.012661558
#> k_T245_phenol    2.700936e-02         NaN       NaN          NaN  0.024487315
#> k_phenol_sink    1.187912e-10         NaN       NaN          NaN  0.000000000
#> k_phenol_anisole 4.050581e-01 0.105378416  3.843843 7.969195e-04  0.218013983
#> k_anisole_sink   6.678742e-03 0.000620576 10.762166 9.426361e-09  0.005370739
#> sigma            2.514628e+00 0.338361458  7.431780 1.053891e-06  1.706607296
#>                         Upper
#> T245_0           1.084640e+02
#> k_T245_sink      2.114150e-02
#> k_T245_phenol    2.979116e-02
#> k_phenol_sink             Inf
#> k_phenol_anisole 7.525759e-01
#> k_anisole_sink   8.305299e-03
#> sigma            3.322649e+00
    endpoints(fit.1)
#> $ff
#>      T245_sink    T245_phenol    phenol_sink phenol_anisole   anisole_sink 
#>   3.772401e-01   6.227599e-01   2.932696e-10   1.000000e+00   1.000000e+00 
#> 
#> $SFORB
#> logical(0)
#> 
#> $distimes
#>               DT50      DT90
#> T245     15.982025  53.09114
#> phenol    1.711229   5.68458
#> anisole 103.784092 344.76329
#> 
    # k_phenol_sink is really small, therefore fix it to zero
    fit.2 <- mkinfit(SFO_SFO_SFO, subset(mccall81_245T, soil == "Commerce"),
                   parms.ini = c(k_phenol_sink = 0),
                   fixed_parms = "k_phenol_sink", quiet = TRUE)
#> Warning: Observations with value of zero were removed from the data
    summary(fit.2)$bpar
#>                      Estimate   se_notrans   t value       Pr(>t)        Lower
#> T245_0           1.038550e+02 2.1623652988 48.028441 4.993105e-19 99.271024566
#> k_T245_sink      1.636106e-02 0.0019676253  8.315129 1.673677e-07  0.012679144
#> k_T245_phenol    2.700936e-02 0.0012421965 21.743225 1.314080e-13  0.024500318
#> k_phenol_anisole 4.050581e-01 0.1177235385  3.440757 1.679236e-03  0.218746681
#> k_anisole_sink   6.678743e-03 0.0006829745  9.778904 1.872891e-08  0.005377084
#> sigma            2.514628e+00 0.3790944250  6.633250 2.875782e-06  1.710983655
#>                         Upper
#> T245_0           1.084390e+02
#> k_T245_sink      2.111217e-02
#> k_T245_phenol    2.977534e-02
#> k_phenol_anisole 7.500550e-01
#> k_anisole_sink   8.295501e-03
#> sigma            3.318272e+00
    endpoints(fit.1)
#> $ff
#>      T245_sink    T245_phenol    phenol_sink phenol_anisole   anisole_sink 
#>   3.772401e-01   6.227599e-01   2.932696e-10   1.000000e+00   1.000000e+00 
#> 
#> $SFORB
#> logical(0)
#> 
#> $distimes
#>               DT50      DT90
#> T245     15.982025  53.09114
#> phenol    1.711229   5.68458
#> anisole 103.784092 344.76329
#> 
    plot_sep(fit.2)