TY - JOUR
T1 - Modeling the formation of 2,3,7,8-tetrachlorodibenzo-p-dioxin in the historical manufacture of 2,4,5-trichlorophenol
AU - Parette, Robert
AU - McCrindle, Robert
AU - McMahon, Katherine S.
AU - Watson, Valerie J.
AU - Janik, Michael J.
AU - Velegol, Darrell
AU - Dorman, Frank L.
AU - Pearson, Wendy N.
N1 - Publisher Copyright:
© 2017 Taylor & Francis.
PY - 2017/10/2
Y1 - 2017/10/2
N2 - A universal model for the simulation of 2,3,7,8-tetrachlorodibenzo-p-dioxin concentrations in the historical manufacture of 2,4,5-trichlorophenol was developed. The model successfully simulates the conversion of 1,2,4,5-tetrachlorobenzene to 2,4,5-trichlorophenol, and modeled the concentrations of 2,3,7,8-tetrachlorodibenzo-p-dioxin with an r2 of.941 against measured data from 38 experimental runs. The high r2 supports the proposed formation mechanism (second order with respect to 2,4,5-trichlorophenol). Simultaneous degradation of 2,3,7,8-tetrachlorodibenzo-p-dioxin by methoxylation/hydroxylation was hypothesized to play a role; however, modeling indicated this was insignificant in the industrial production of 2,4,5-trichlorophenol. This model can be a useful tool in environmental forensic investigations of sites where 2,4,5-trichlorophenol was produced.
AB - A universal model for the simulation of 2,3,7,8-tetrachlorodibenzo-p-dioxin concentrations in the historical manufacture of 2,4,5-trichlorophenol was developed. The model successfully simulates the conversion of 1,2,4,5-tetrachlorobenzene to 2,4,5-trichlorophenol, and modeled the concentrations of 2,3,7,8-tetrachlorodibenzo-p-dioxin with an r2 of.941 against measured data from 38 experimental runs. The high r2 supports the proposed formation mechanism (second order with respect to 2,4,5-trichlorophenol). Simultaneous degradation of 2,3,7,8-tetrachlorodibenzo-p-dioxin by methoxylation/hydroxylation was hypothesized to play a role; however, modeling indicated this was insignificant in the industrial production of 2,4,5-trichlorophenol. This model can be a useful tool in environmental forensic investigations of sites where 2,4,5-trichlorophenol was produced.
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U2 - 10.1080/15275922.2017.1368047
DO - 10.1080/15275922.2017.1368047
M3 - Article
AN - SCOPUS:85034603452
SN - 1527-5922
VL - 18
SP - 307
EP - 317
JO - Environmental Forensics
JF - Environmental Forensics
IS - 4
ER -