mccall81_245T
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.
A dataframe containing the following variables.
namemkinmod.timevaluesoilMcCall 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
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.## Not run: # fit.1 <- mkinfit(SFO_SFO_SFO, subset(mccall81_245T, soil == "Commerce")) # summary(fit.1, data = FALSE) # ## End(Not run) # No covariance matrix and 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, data = FALSE)mkin version: 0.9.44.9000 R version: 3.3.1 Date of fit: Sat Sep 10 04:12:13 2016 Date of summary: Sat Sep 10 04:12:13 2016 Equations: d_T245 = - k_T245_sink * T245 - k_T245_phenol * T245 d_phenol = + k_T245_phenol * T245 - k_phenol_sink * phenol - k_phenol_anisole * phenol d_anisole = + k_phenol_anisole * phenol - k_anisole_sink * anisole Model predictions using solution type deSolve Fitted with method Port using 246 model solutions performed in 1.456 s Weighting: none Starting values for parameters to be optimised: value type T245_0 100.9000 state k_T245_sink 0.1000 deparm k_T245_phenol 0.1001 deparm k_phenol_anisole 0.1002 deparm k_anisole_sink 0.1003 deparm Starting values for the transformed parameters actually optimised: value lower upper T245_0 100.900000 -Inf Inf log_k_T245_sink -2.302585 -Inf Inf log_k_T245_phenol -2.301586 -Inf Inf log_k_phenol_anisole -2.300587 -Inf Inf log_k_anisole_sink -2.299590 -Inf Inf Fixed parameter values: value type phenol_0 0 state anisole_0 0 state k_phenol_sink 0 deparm Optimised, transformed parameters with symmetric confidence intervals: Estimate Std. Error Lower Upper T245_0 103.9000 2.35200 98.930 108.8000 log_k_T245_sink -4.1130 0.13250 -4.390 -3.8350 log_k_T245_phenol -3.6120 0.05002 -3.716 -3.5070 log_k_phenol_anisole -0.9037 0.30580 -1.544 -0.2637 log_k_anisole_sink -5.0090 0.11180 -5.243 -4.7750 Parameter correlation: T245_0 log_k_T245_sink log_k_T245_phenol T245_0 1.00000 0.63761 -0.1742 log_k_T245_sink 0.63761 1.00000 -0.3831 log_k_T245_phenol -0.17416 -0.38313 1.0000 log_k_phenol_anisole -0.05948 0.08745 -0.3047 log_k_anisole_sink -0.16208 -0.60469 0.5227 log_k_phenol_anisole log_k_anisole_sink T245_0 -0.05948 -0.1621 log_k_T245_sink 0.08745 -0.6047 log_k_T245_phenol -0.30470 0.5227 log_k_phenol_anisole 1.00000 -0.1774 log_k_anisole_sink -0.17744 1.0000 Residual standard error: 2.706 on 19 degrees of freedom Backtransformed parameters: Confidence intervals for internally transformed parameters are asymmetric. t-test (unrealistically) based on the assumption of normal distribution for estimators of untransformed parameters. Estimate t value Pr(>t) Lower Upper T245_0 1.039e+02 44.160 6.462e-21 98.930000 108.80000 k_T245_sink 1.636e-02 7.545 1.978e-07 0.012400 0.02159 k_T245_phenol 2.701e-02 19.990 1.607e-14 0.024320 0.02999 k_phenol_anisole 4.051e-01 3.270 2.014e-03 0.213600 0.76820 k_anisole_sink 6.679e-03 8.942 1.544e-08 0.005285 0.00844 Chi2 error levels in percent: err.min n.optim df All data 9.831 5 17 T245 7.908 3 5 phenol 99.808 1 6 anisole 5.379 1 6 Resulting formation fractions: ff T245_sink 0.3772 T245_phenol 0.6228 phenol_anisole 1.0000 phenol_sink 0.0000 anisole_sink 1.0000 Estimated disappearance times: DT50 DT90 T245 15.982 53.091 phenol 1.711 5.685 anisole 103.784 344.763