A systematic model identification method for chemical transformation pathways - the case of heroin biomarkers in wastewater.

ABSTRACT: This study presents a novel statistical approach for identifying sequenced chemical transformation pathways in combination with reaction kinetics models. The proposed method relies on sound uncertainty propagation by considering parameter ranges and associated probability distribution obtained at any given transformation pathway levels as priors for parameter estimation at any subsequent transformation levels. The method was applied to calibrate a model predicting the transformation in untreated wastewater of six biomarkers, excreted following human metabolism of heroin and codeine. The method developed was compared to parameter estimation methods commonly encountered in literature (i.e., estimation of all parameters at the same time and parameter estimation with fix values for upstream pa

SUBMITTER: Ramin P 

PROVIDER: S-EPMC5571155 | biostudies-literature | 2017 Aug

REPOSITORIES: biostudies-literature