1.12 - From Molecules to Models: Integrating Mechanistic Insights into Predictive Ecotoxicology

Description

Keywords: Environmental Effect Models, Molecular Toxicology, Predictive Toxicology

Advancements in molecular biology, in vitro assays, machine learning and chemical analysis provide opportunities to enrich ecotoxicological risk assessment with mechanistic datasets. To connect these data sources for predictions of effects in the field, mechanistic modelling frameworks are key. The resulting mechanistic modeling frameworks allow scientists and regulators to advance the transformation of ecotoxicology from descriptive assessments to predictive science.
This session will explore approaches for integrating (sublethal) molecular-level data, such as gene expression, receptor binding, and biotransformation into effect and population models to improve their biological realism and predictive power.
The session will include case studies that illustrate how these molecular insights improve model parameterization, reduce uncertainty, and support risk assessment and regulatory decision-making. We will highlight presentations that include (but are not limited to) the following topics:
• In vitro-in vivo extrapolation (IVIVE)
• Linking AOP frameworks to dynamic modeling approaches
• Implementation of OMICs data to refine TK-TD models, including GUTS models, and PBK models.
• Novel method approaches for uptake, distribution, metabolism, elimination (ADME) in both standard (e.g. target pest) and non-standard test systems and extrapolation strategies.
• Estimating metabolic clearance from in vitro and in vivo biotransformation assays
• Incorporating receptor binding and target engagement data into TKTD models
• Relevance of transport across cell membranes and organ distribution
• Linking high-throughput screening data with TK-TD parameters
• Parameterization strategies
• Exploring hybrid models to integrate high dimensional datasets into TK-TD models with AI methods
• Using mechanistic models to bridge the gap between NAMs and effects in the field

Chairs

Giulia Cafiero Wageningen University and Research (WUR) Netherlands
Johannes Raths Swiss Federal Institute of Aquatic Science and Technology (Eawag) Switzerland
Florian Schunck University of Osnabrueck Germany
David Heckmann Bayer CropScience AG Germany

1.12 - From Molecules to Models: Integrating Mechanistic Insights into Predictive Ecotoxicology

Track

1. Environmental and Human Toxicology: From Molecules to Organisms, From Omics to in Vivo