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)
    summary(fit.1)$bpar
#> Warning: Could not estimate covariance matrix; singular system.
#>                      Estimate   se_notrans      t value       Pr(>t) Lower
#> T245_0           1.038550e+02 2.4256088519 4.281607e+01 7.235908e-20    NA
#> k_T245_sink      1.636106e-02 0.0183803090 8.901408e-01 1.925667e-01    NA
#> k_T245_phenol    2.700936e-02 0.0179604385 1.503825e+00 7.498498e-02    NA
#> k_phenol_sink    1.286034e-11 0.2810970202 4.575054e-11 5.000000e-01    NA
#> k_phenol_anisole 4.050581e-01 0.1608928349 2.517564e+00 1.075371e-02    NA
#> k_anisole_sink   6.678742e-03 0.0008199239 8.145563e+00 9.469402e-08    NA
#>                  Upper
#> T245_0              NA
#> k_T245_sink         NA
#> k_T245_phenol       NA
#> k_phenol_sink       NA
#> k_phenol_anisole    NA
#> k_anisole_sink      NA
    endpoints(fit.1)
#> $ff
#>      T245_sink    T245_phenol    phenol_sink phenol_anisole   anisole_sink 
#>   3.772401e-01   6.227599e-01   3.174937e-11   1.000000e+00   1.000000e+00 
#> 
#> $SFORB
#> logical(0)
#> 
#> $distimes
#>               DT50      DT90
#> T245     15.982025  53.09114
#> phenol    1.711229   5.68458
#> anisole 103.784093 344.76330
#> 
    # No convergence, no covariance matrix ...
    # k_phenol_sink is really small, therefore fix it to zero
    fit.2 <- mkinfit(SFO_SFO_SFO, subset(mccall81_245T, soil == "Commerce"),
                   parms.ini = c(k_phenol_sink = 0),
                   fixed_parms = "k_phenol_sink", quiet = TRUE)
    summary(fit.2)$bpar
#>                      Estimate   se_notrans   t value       Pr(>t)        Lower
#> T245_0           1.038550e+02 2.3517950656 44.159900 6.461715e-21 98.932670927
#> k_T245_sink      1.636106e-02 0.0021685502  7.544701 1.978480e-07  0.012397413
#> k_T245_phenol    2.700936e-02 0.0013511301 19.990199 1.606634e-14  0.024324422
#> k_phenol_anisole 4.050581e-01 0.1238660786  3.270129 2.013627e-03  0.213574853
#> k_anisole_sink   6.678742e-03 0.0007468908  8.942059 1.543812e-08  0.005284957
#>                         Upper
#> T245_0           1.087774e+02
#> k_T245_sink      2.159195e-02
#> k_T245_phenol    2.999066e-02
#> k_phenol_anisole 7.682180e-01
#> k_anisole_sink   8.440105e-03
    endpoints(fit.1)
#> $ff
#>      T245_sink    T245_phenol    phenol_sink phenol_anisole   anisole_sink 
#>   3.772401e-01   6.227599e-01   3.174937e-11   1.000000e+00   1.000000e+00 
#> 
#> $SFORB
#> logical(0)
#> 
#> $distimes
#>               DT50      DT90
#> T245     15.982025  53.09114
#> phenol    1.711229   5.68458
#> anisole 103.784093 344.76330
#>

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

Format

Source

Examples

Contents