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:
- 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;
- Further examine existing and developing literature related to IOC bioaccumulation;
- Develop new experimental data for key parameters related to the bioaccumulation of IOCs;
- Explore the development of new (Quantitative Structure-Activity Relationships, QSARs) models to improve the parameterization of new bioaccumulation models for IOCs;
- 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;
- 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).
ECO21: Improving the performance and expanding the applicability of a mechanistic bioconcentration model for ionogenic organic compounds (IOCs) in fish (BIONIC) by Dr. Steven Droge, Utrecht Univ., NL, Cefic-LRI workshop 2015
April, 2013 – January, 2016
Armitage, J. M.; Erickson, R. J.; Luckenbach, T.; Ng, C. A.; Prosser, R. S.; Arnot, J. A.; Schirmer, K.; Nichols, J. W., Assessing the bioaccumulation potential of ionizable organic compounds: Current knowledge and research priorities. Environ. Toxicol. Chem. 2017, DOI: 10.1002/etc.3680
Chen, Y.; Hermens, J. L. M.; Jonker, M. T. O.; Arnot, J. A.; Armitage, J. M.; Brown, T.; Nichols, J. W.; Fay, K. A.; Droge, S. T. J., Which Molecular Features Affect the Intrinsic Hepatic Clearance Rate of Ionizable Organic Chemicals in Fish? Environ. Sci. Technol. 2016, 50, (23), 12722-12731.
Posters and Platform Presentations:
Droge, S.; Chen, Y.; Hermens, J. 2016. Improving fish bioaccumulation assessment for ionogenic compounds by in vitro measurements of the liver S9 clearance rates. SETAC Conference, May 22-26, Nantes, France.
Droge, S.; Chen, Y.; Hermens, J.; Armitage, J.; Arnot, J. 2016. Using in vitro assay based input parameters for evaluating a fish bioaccumulation model for ionogenic organic substances (BIONIC). SETAC Conference, May 22-26, Nantes, France.
ECO21: Mechanistic bioaccumulation model(s) for ionogenic organic substances in fish presented by Dr. Jon Arnot, Cefic-LRI workshop 2016.
Armitage JM, Brown T, Wania F, Mackay D, Arnot JA. 2015. Introducing BIONIC v2: A mechanistic mass balance model for predicting bioconcentration factors (BCFs) of ionizable organic chemicals in fish. SETAC Conference, November 1-5, Salt Lake City, UT.
Chen, Y.; Jonker, M.T.O.; Hermens, J.L.M.; Droge, S.T.J. 2015. Effect of molecular structure on metabolic stability of ionogenic organic compounds in liver S9 assay. International Conference on Chemistry and the Environment (ICCE), September 20-24, Leipzig, Germany.
Armitage JM, Brown T, Wania F, Mackay D, Arnot JA. 2015. Expanding the applicability of a mechanistic mass balance model for estimating the bioaccumulation potential of ionizable organic chemicals in fish. SETAC Conference, May 3-7, Barcelona, Spain.
Chen, Y.; Jonker, M.T.O.; Hermens, J.L.M.; Droge, S.T.J. 2015. Measurements of phospholipid membrane affinity and biotransformation rate constant of ionogenic organic chemicals: Support as refinement for fish bioaccumulation models. SETAC Conference, May 3-7, Barcelona, Spain.
ECO21: Improving the performance and expanding the applicability of a mechanistic bioconcentration model for ionogenic organic compounds (IOCs) in fish (BIONIC) presented by Dr. Steven Droge, Cefic-LRI workshop 2015.
Brown TN, Armitage JM, Arnot JA. 2014. Exploring fragment-based QSARs to predict the equilibrium partitioning of ionogenic organic chemicals to biologically relevant media. SETAC Conference, November 9-13, Vancouver, BC.
- Chen, J.L. Hermens and Steven T.J. Droge. 2014. Determination of partition coefficients of ionogenic organic chemicals to phospholipid membranes in TRANSIL system. SETAC Conference, May 11-15, Basel, Switzerland.
Armitage JM, Arnot JA, Wania F. 2013. Evaluating the performance of a mechanistic screening level model for assessing the bioaccumulation potential of Active Pharmaceutical Ingredients (APIs) in fish. SETAC Conference, November 17-21, Nashville, TN.
Guidance and Models
BIONIC Fish BCF Model Ver 1 and 2 available for free download: www.arnotresearch.com