Quantifying Impacts of Microcosm Mass Loss on Kinetic Constant Estimation

• Published in: Environmental science & technology Vol. 55; no. 20; pp. 13822 - 13833
• Main Authors: Elsey, Jack L, Christ, John A, Abriola, Linda M
• Format: Journal Article
• Language: English
• Published: Easton American Chemical Society 19-10-2021
• Subjects: Aliphatic hydrocarbons; Bias; Chlorinated hydrocarbons; Contaminants in Aquatic and Terrestrial Environments; Dechlorination; Experiments; Literature reviews; Mathematical models; Microcosms; Microorganisms; Optimization; Parameters; Sampling; Septum; Simulation; inverse problem; Monod kinetics; batch reactor; Monte Carlo; microbial reductive dechlorination
• ISSN: 0013-936X; 1520-5851
• DOI: 10.1021/acs.est.1c03452

Microcosm experiments to assess microbial reductive dechlorination of chlorinated aliphatic hydrocarbons typically experience 5–50% mass loss due to frequent sampling events and diffusion through septa. A literature review, however, reveals that models fit to such experiments for kinetic constant estimation have generally failed to account for experimental mass loss. To investigate possible resultant bias in best-fit parameters, a series of numerical experiments was conducted in which Monod kinetic models with and without mass loss were fit to more than 1300 synthetic data sets, generated using published microcosm data. Models that failed to account for mass loss resulted in significant fitted parameter bias. Bias ranged from 5 to 45% of the parameter magnitude for Monte Carlo simulations with low (approximately 10%) mass loss to 20–120% for simulations with high (approximately 40%) mass loss. In addition, for high mass loss simulations, best-fit values consistently fell along the bounds of the optimization range. These results suggest that failure to properly account for mass loss in microcosms may lead to inaccurate estimation of kinetic constants and may explain some of the literature-reported variability in these parameters. A model is presented that provides a method for including sampling and diffusional mass losses to improve kinetic constant estimation accuracy.