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ECO6.2-CSL: Establishing relationships of biotransformation across organisms

Principal Investigator

Dr. Alistair Boxall
Sand Hutton
York, UK
Tel: +44 (0) 1904 462142
Fax: +44 (0) 1904 462111


Dr. Phil Howard - Syracuse Research Corporation, USA (SRC)
Dr. Stewart Owen - Astra Zeneca, UK
Dr. Bram Versonnen - EURAS, BE
Dr. Nina Jeliazkova - Ideaconsult
Dr. Scott McDonald - Lhasa Ltd


The overall aim of this study is to develop quantitative structure-activity relationships relating to biodegradation, biotransformation and bioaccumulation in organisms from different taxa and trophic levels and to develop relationships between biotransformation in microbial systems, invertebrates and vertebrate species.  This will be achieved using the following specific objectives:
  1. to perform a review and critically assess data on the in-vivo and in-vitro biotransformation and bioaccumulation of chemicals in microbes, invertebrates and vertebrates (e.g. fish, mammals and humans). This Phase of the project will build upon previous work performed in ECO6 and ECO7;
  2. liase with other research groups involved in the development of in silico and in vitro methods for determining biotransformation potential;
  3. to use the data from 1 to construct a quality assessed relational database on the biotransformation, bioaccumulation, properties, structure and functionality of chemicals so that these data can be used to develop and support the development of in-silico and in-vitro models and/or assays;
  4. to use 2D substructure searching to investigate those structural moieties that are associated with universal lability, limited lability, specific lability or limited/non lability;
  5. to explore the relationships that exist between the metabolic/ biotransformation rate of chemicals in microbes, invertebrates and vertebrates and their characteristics (i.e. chemical class, functionality, physico-chemical properties and/or structure) and develop QSARs for estimating biotransformation and bioaccumulation potential in different organisms;
  6. to investigate relationships that exist between in-vivo metabolic data for different taxonomic groups and in vitro and in-vivo data;
  7. to provide recommendations on the validation of the developed quantitative approaches and how these approaches can be used in the assessment of a chemicals biotransformation potential as part of the chemical assessment process.

The methods developed in the project will be invaluable in: 1) PBT assessments, where a weight of evidence approach can be used to support decisions on the potential for chemicals to bioaccumulate or degrade in the environment; and 2) Aquatic and terrestrial risk assessments where a technical basis is needed for extrapolation of biotransformation rates between vertebrate species which can then be incorporated into food chain models.

Related Publications


Establishing Relationships of Biotransformation Across Organisms by Karen Tiede, Chris Sinclair, Karen Tiede, Robert Stones, Stewart Owen, Maaike Bilau, Federica Iaccino, Alistair Boxall and Phil Howard

LRI funding: €184,495


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