BILOCATION - Mechanistic approach for estimating and modeling the bioconcentration potential of charged and ionogenic organic chemicals via in vitro, in vivo and in silico methods

• Applicant: Professor Dr. Stefan Stolte
• Subject Area: Biological and Biomimetic Chemistry ; Analytical Chemistry ; Theoretical Chemistry: Molecules, Materials, Surfaces
• Term: from 2017 to 2022
• Project identifier: Deutsche Forschungsgemeinschaft (DFG) - Project number 380298548

The bioconcentration/bioaccumulation potential of chemicals is of highest concern for environmental risk assessment, since it is known to cause far reaching hazards to wildlife and human health. Generally, the experimental measurement of bioconcentration is time consuming, expensive, and due to ethical concerns regarding animal welfare not feasible for large sets of chemicals. Thus prediction models (mainly based on easily determinable physicochemical properties such as the octanol water partition coefficient ) are used for the risk assessment. The existing prediction models are applicable to hydrophobic and polar organic chemicals; however, they often give inappropriate and inaccurate results for ionogenic compounds and permanently charged organic chemicals. This is due to the fact that classical bioconcentration models neither sufficiently consider ion macromolecule interactions nor interactions of cations and anions in solution : both strongly influencing the transport, uptake and bioavailability of ions. The main aim of the proposed project is to understand and predict the interactions of organic ions, and ion pairs in particular, with biological systems and their consequences in terms of bioconcentration. Therefore a mechanistic approach combining in vitro and in vivo tests will be employed to a comprehensive set of charged and ionogenic compounds. The experimental results will provide the basis for establishing meaningful Quantitative Structure Activity Relationships (QSARs) allowing for a reliable estimation of the bioaccumulation potential of ionic species. Considering the fact that around 70 000 compounds already preregistered under REACH are ionogenic or charged chemicals the proposed approach aims to close an urgent knowledge gap that exists in fundamental research as well as in environmental legislation. Protic and aprotic ionic liquids will be the protagonists of this project.

• DFG Programme: Research Grants
• International Connection: Poland
• Major Instrumentation: Gerät zur einzelmolekülsensitiven elektrophysiologischen Charakterisierung von Proteinen
• Instrumentation Group: 3440 Elektrophysiologische Meßsysteme (außer 300-309 und 340-343)
• Cooperation Partner: Professor Dr. Piotr Stepnowski, Ph.D.