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 @@ -159,34 +167,31 @@

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 +

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 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.

# \dontrun{ - 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 2.1508110557 48.286452 3.542232e-18 99.246062215 -#> 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 1.788604e-10 NaN NaN NaN 0.000000000 -#> k_phenol_anisole 4.050581e-01 0.1053801116 3.843781 7.970202e-04 0.218013982 -#> k_anisole_sink 6.678742e-03 0.0006205844 10.762020 9.428076e-09 0.005370739 -#> sigma 2.514628e+00 0.3383670685 7.431657 1.054101e-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 4.415672e-10 1.000000e+00 1.000000e+00 -#> -#> $SFORB -#> logical(0) + 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

#> Estimate se_notrans t value Pr(>t) +#> T245_0 1.038550e+02 2.184707514 47.537272 4.472189e-18 +#> k_T245 4.337042e-02 0.001898397 22.845818 2.276912e-13 +#> k_phenol 4.050581e-01 0.298699428 1.356073 9.756994e-02 +#> k_anisole 6.678742e-03 0.000802144 8.326114 2.623179e-07 +#> f_T245_to_phenol 6.227599e-01 0.398534167 1.562626 6.949418e-02 +#> f_phenol_to_anisole 1.000000e+00 0.671844168 1.488440 7.867794e-02 +#> sigma 2.514628e+00 0.490755943 5.123989 6.233164e-05 +#> Lower Upper +#> T245_0 99.246061371 1.084640e+02 +#> k_T245 0.039631621 4.746194e-02 +#> k_phenol 0.218013878 7.525762e-01 +#> k_anisole 0.005370739 8.305299e-03 +#> f_T245_to_phenol 0.547559082 6.924813e-01 +#> f_phenol_to_anisole 0.000000000 1.000000e+00 +#> sigma 1.706607296 3.322649e+00

endpoints(fit.1)

#> $ff +#> T245_phenol T245_sink phenol_anisole phenol_sink +#> 6.227599e-01 3.772401e-01 1.000000e+00 1.748047e-10 #> #> $distimes #> DT50 DT90 @@ -196,42 +201,22 @@ #>

# 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 2.1623653063 48.028441 4.993105e-19 99.271025146 -#> k_T245_sink 1.636106e-02 0.0019676255 8.315130 1.673674e-07 0.012679148 -#> k_T245_phenol 2.700936e-02 0.0012421966 21.743224 1.314080e-13 0.024500319 -#> k_phenol_anisole 4.050581e-01 0.1177235488 3.440757 1.679237e-03 0.218746679 -#> k_anisole_sink 6.678742e-03 0.0006829745 9.778904 1.872892e-08 0.005377084 -#> sigma 2.514628e+00 0.3790944250 6.633250 2.875782e-06 1.710983655 -#> Upper -#> T245_0 108.43904395 -#> k_T245_sink 0.02111217 -#> k_T245_phenol 0.02977535 -#> k_phenol_anisole 0.75005504 -#> k_anisole_sink 0.00829550 -#> sigma 3.31827222

endpoints(fit.1)

#> Warning: Observations with value of zero were removed from the data

#> Warning: Initial parameter(s) k_phenol_sink not used in the model

#> Error in data.frame(value = c(state.ini.fixed, parms.fixed)): Zeilennamen enthalten fehlende Werte

summary(fit.2)$bpar

#> Error in summary(fit.2): Objekt 'fit.2' nicht gefunden

endpoints(fit.1)

#> $ff +#> T245_phenol T245_sink phenol_anisole phenol_sink +#> 6.227599e-01 3.772401e-01 1.000000e+00 1.748047e-10 #> #> $distimes #> DT50 DT90 #> T245 15.982025 53.09114 #> phenol 1.711229 5.68458 #> anisole 103.784092 344.76329 -#>

plot_sep(fit.2)

# } +#>

plot_sep(fit.2)

#> Error in identical(fit$err_mod, "const"): Objekt 'fit.2' nicht gefunden

# }

Format

Source

Examples

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