ToxMCP is a suite of guardrailed, auditable MCP servers for computational toxicology, exposure science, mechanistic reasoning, and downstream kinetic workflows.
This org page is the front door. The canonical suite hub, onboarding path, and public module map live in ToxMCP/toxmcp.
- Star the suite hub: ToxMCP/toxmcp
- Best first run: CompTox MCP
- Public exposure module: Direct-Use Exposure MCP
- Preprint: bioRxiv DOI 10.64898/2026.02.06.703989
- CompTox MCP: EPA CompTox-backed identity, hazard, exposure, and bioactivity workflows
- Direct-Use Exposure MCP: auditable deterministic exposure-scenario construction and PBPK-ready handoff
- PBPK MCP: toxicokinetic simulation, qualification, and dossier-facing outputs
- AOP MCP: AOP discovery, mechanistic reasoning, and scientific draft support
- O-QT MCP: OECD QSAR Toolbox automation, grouping, read-across, and reports
- ADMETlab MCP: rapid ADMET utility workflows and prediction support
Additional modules in progress include dietary exposure, environmental fate, and bioactivity-to-PoD workflows.
- Auditable by design with explicit assumptions, provenance, and structured outputs
- MCP-native tooling for agent frameworks, notebooks, and orchestrated workflows
- Scientifically bounded modules that stay clear about their claims and limits
- Modular across domains so exposure, hazard, mechanistic, QSAR, and PBPK workflows can interoperate cleanly
ToxMCP was developed, in part, in the context of the VHP4Safety project and related research and engineering efforts in computational toxicology and next-generation risk assessment.
Funding: Dutch Research Council (NWO) — NWA.1292.19.272 (NWA programme)
This suite integrates with third-party data sources and services, including EPA CompTox, ADMETlab, AOP resources, OECD QSAR Toolbox, and Open Systems Pharmacology. Those upstream resources are owned and governed by their respective providers, and users remain responsible for meeting the access, API key, rate limit, and license or EULA requirements described by each module.