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 2.1508106806 48.286460 3.542223e-18 99.246062186 #> k_T245_sink 1.636106e-02 NaN NaN NaN 0.012661557 #> k_T245_phenol 2.700936e-02 NaN NaN NaN 0.024487315 #> k_phenol_sink 1.054519e-10 NaN NaN NaN 0.000000000 #> k_phenol_anisole 4.050581e-01 0.1053797258 3.843795 7.969973e-04 0.218013983 #> k_anisole_sink 6.678742e-03 0.0006205825 10.762053 9.427693e-09 0.005370739 #> sigma 2.514628e+00 0.3383657682 7.431685 1.054052e-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 2.603376e-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 2.603376e-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)