Cefic-lri Programme | European Chemical Industry Council

ECO21-ARC: Improving the performance and expanding the applicability of a mechanistic bioconcentration model for ionogenic organic compounds (IOCs) in fish (BIONIC)

Principal Investigator

Dr. Jon Arnot
ARC Arnot Research & Consulting Inc.
36 Sproat Avenue
Toronto, ON
M4M 1W4
Canada
jon@arnotresearch.com
Tel: +1 416 462 0482

Collaborators

Dr. James Armitage, AES Armitage Environmental Sciences, Inc., Toronto, ON, CA, james.armitage@utoronto.ca
Dr. Joop L.M. Hermens, Institute for Risk Assessment Sciences, Utrecht, NL, j.hermens@uu.nl
Prof. Steven TJ Droge, Institute for Biodiversity and Ecosystem Dynamics, Amsterdam, NL,  s.t.j.droge@uva.nl
Dr. Michiel Jonker, Institute for Risk Assessment Sciences, Utrecht, NL, m.t.o.jonker@uu.nl
Don Mackay, Don Mackay Environmental Research, Toronto, ON, CA, dmackay@trentu.ca
Prof. Frank Wania, University of Toronto, ON, CA, frank.wania@utoronto.ca

Prof. Beate I. Escher, Helmholtz Centre for Environmental Research, Leipzig, DE, beate.escher@ufz.de

Description

The general objective of this proposed research is to improve the mechanistic understanding of bioaccumulation of ionogenic organic chemicals (IOCs) in aquatic organisms, primarily fish, in the form of mass balance models and to increase the confidence of applying these new models for regulatory assessments. To satisfy this objective the project will:

  1. Use a mechanistic bioconcentration model for IOCs that we have recently developed and evaluated for fish to prioritize experimental testing and to provide a foundation to develop new mechanistic bioaccumulation models for IOCs;
  2. Further examine existing and developing literature related to IOC bioaccumulation;
  3. Develop new experimental data for key parameters related to the bioaccumulation of IOCs;
  4. Explore the development of new (Quantitative Structure-Activity Relationships, QSARs) models to improve the parameterization of new bioaccumulation models for IOCs;
  5. Develop a tiered modelling approach for bioaccumulation of IOCs in fish based on the availability of data for model parameterization and evaluate the performance of these models;
  6. Facilitate the adaptation of the revised bioaccumulation models for IOCs into existing models used in screening tools (i.e., BCFBAF in EPI Suite/OECD QSAR Toolbox).

BIONIC Fish BCF Model Versions 1 and 2 are available for free download at www.arnotresearch.com.

Related Publications

Publications:

Chen Y, Hermens JL, Jonker MT, Arnot JA, Armitage JM, Brown T, Nichols JW, Fay KA, Droge ST. Which Molecular Features Affect the Intrinsic Hepatic Clearance Rate of Ionizable Organic Chemicals in Fish? Environ Sci Technol. 2016 Dec 6;50(23):12722-12731.

Armitage JM, Erickson RJ, Luckenbach T, Ng CA, Prosser RS, Arnot JA, Schirmer K, Nichols JW. Assessing the bioaccumulation potential of ionizable organic compounds: Current knowledge and research priorities. Environ Toxicol Chem. 2017 Apr;36(4):882-897.

Presentations:

Droge S. ECO21: Improving the performance and expanding the applicability of a mechanistic bioconcentration model for ionogenic organic compounds (IOCs) in fish (BIONIC). Cefic-LRI 17th Annual Workshop, November 2015, Brussels, Belgium.

Arnot J. ECO21: Mechanistic bioaccumulation model(s) for ionogenic organic substances in fish. Cefic-LRI 18th Annual Workshop, November 2016, Brussels, Belgium.

Posters :

Armitage JM, Arnot JA, Wania F. Evaluating the performance of a mechanistic screening level model for assessing the bioaccumulation potential of Active Pharmaceutical Ingredients (APIs) in fish. SETAC North America 34th Annual Meeting, November 2013, Nashville, TN.

Brown TN, Armitage JM, Arnot JA. Exploring fragment-based QSARs to predict the equilibrium partitioning of ionogenic organic chemicals to biologically relevant media. SETAC North America 35th Annual Meeting, November 2014, Vancouver, BC, Canada.

Chen Y, Hermens JLM, Droge STJ. Determination of partition coefficients of ionogenic organic chemicals to phospholipid membranes in TRANSIL system. SETAC Europe 24th Annual Meeting, May 2014, Basel, Switzerland.

Armitage JM, Brown T, Wania F, Mackay D, Arnot JA. Introducing BIONIC v2: A mechanistic mass balance model for predicting bioconcentration factors (BCFs) of ionizable organic chemicals in fish. SETAC North America 36th Annual Meeting, November 2015, Salt Lake City, Utah, USA.

Chen Y, Jonker MTO, Hermens JLM, Droge STJ. Effect of molecular structure on metabolic stability of ionogenic organic compounds in liver S9 assay. International  Conference on Chemistry and the Environment (ICCE), September 2015, Leipzig, Germany.

Armitage JM, Brown T, Wania F, Mackay D, Arnot JA. Expanding the applicability of a mechanistic mass balance model for estimating the bioaccumulation potential of ionizable organic chemicals in fish. SETAC Europe 25th Annual Meeting, May 2015, Barcelona, Spain.

Chen Y, Jonker MTO, Hermens JLM, Droge STJ. Measurements of phospholipid membrane affinity and biotransformation rate constant of ionogenic organic chemicals: Support as refinement for fish bioaccumulation models. SETAC Europe 25th Annual Meeting, May 2015, Barcelona, Spain.

Droge S, Chen Y, Hermens J. Improving fish bioaccumulation assessment for ionogenic compounds by in vitro measurements of the liver S9 clearance rates. SETAC Europe 26th Annual Meeting, May 2016, Nantes, France.

Droge S, Chen Y, Hermens J, Armitage J, Arnot J. Using in vitro assay based input parameters for evaluating a fish bioaccumulation model for ionogenic organic substances (BIONIC). SETAC Europe 26th Annual Meeting, May 2016, Nantes, France.

Timeline: April 2013 > March 2015

LRI funding: € 306 000

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