Modeling the formation of 2,3,7,8-tetrachlorodibenzo-p-dioxin in the historical manufacture of 2,4,5-trichlorophenol

Robert Parette, Robert McCrindle, Katherine S. McMahon, Valerie J. Watson, Michael John Janik, Darrell Velegol, Franklin Lewis Dorman, Jr., Wendy N. Pearson

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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.

Original languageEnglish (US)
Pages (from-to)307-317
Number of pages11
JournalEnvironmental Forensics
Issue number4
StatePublished - Oct 2 2017


All Science Journal Classification (ASJC) codes

  • Waste Management and Disposal
  • Management, Monitoring, Policy and Law

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