In silico toxicity modelling of substances migrating from polymer-based drinking water distribution materials

“Polymer-based materials—including plastic pipes, rubber seals, and epoxy resin linings— comprise most modern municipal water distribution systems. Although European safeguards exist through legislation and product compliance certifications, studies continue to report the migration of various substances, such as additives and lubricants, from these materials into drinking water. The hazards and risks these substances may pose to human health and the environment remain unclear. While some have been designated for phase-out under new EU legislation due to identified concerns, many others set to remain in use have limited or no toxicity data.
This study employs in silico modeling tools, including quantitative structure-activity relationships (QSARs) and read-across, to evaluate the potential hazards of migrating substances that lack toxicity data. QSAR models use structural alerts—molecular features linked to specific adverse effects—to predict toxicity and identify chemicals of concern for further testing. The presence of structural alerts suggests a higher probability of toxicity for a given endpoint. After prioritizing chemicals who present structural alerts, a read-across analysis will be conducted, using structurally similar chemicals with known toxicity to predict the target compounds toxicity. Combining QSAR and read-across strengthens toxicity predictions. Two QSAR models—the OECD QSAR Toolbox and VEGA QSAR—will be employed to enhance prediction validity.”

(Citation: Ashcraft, B., Reus, A.A., Yanagihara, M., et. al. – In silico toxicity modelling of substances migrating from polymer-based drinking water distribution materials – NVT Meeting (2025)4-5 June)

Accepted Abstract for poster at https://meeting2025.toxicologie.nl/
The poster can be requested from the authors and may be included in the library when available.