Tools - 4chems QSAR Navigator
QSAR Toolbox MCP gateway.
The OECD QSAR Toolbox is the standard environment for read-across, category building and (Q)SAR prediction — but running a full assessment by hand means driving hundreds of individual operations across eight stages. 4chems QSAR Navigator exposes that workflow through the Model Context Protocol (MCP), so an AI assistant can operate the Toolbox in your own regulatory language — from a target substance to a submission-ready QMRF, QPRF or CCR.
It runs on top of your managed QSAR Toolbox cloud hosting: the Toolbox does the science, QSAR Navigator lets an agent drive it.
From a SMILES string to a submission-ready dossier
Manually, a read-across dossier means hunting databases substance by substance, copying values into a spreadsheet, arguing analogue similarity by hand, eyeballing trends and hand-authoring the OECD forms. QSAR Navigator collapses that into one guided conversation:
- Define the target — turn a SMILES or CAS number into a validated Toolbox substance, with identity and composition checks.
- Profile & group — tag the substance with mechanistic and structural profilers and pull mechanism-grounded analogues into a category.
- Gather data — harvest experimental results for the whole category from the chosen databases in a single step.
- Fill the gap — build a live read-across, trend or (Q)SAR model with cross-validated statistics and an applicability-domain narrative.
- Check reliability — run the RAAF category-consistency checklist and the per-database reliability battery, so the defensibility evidence is generated alongside the prediction.
- Report — emit the QMRF (model passport), QPRF (per-substance record) and CCR (category justification), pre-populated from the assessment you just built.
What your assistant can do
- Toxicologists — “Build a skin-sensitisation category for this substance and fill the gap by read-across.” The agent profiles analogues, curates the trend model, and reports a cross-validated prediction with its applicability domain.
- Regulatory-affairs managers — batch-screen an entire inventory against a (Q)SAR model with a domain filter, mapping the results onto GHS/CLP hazard bands.
- Dossier authors — auto-draft the QMRF, QPRF and CCR from the assessment, and import or export ECHA IUCLID dossiers directly.
Why it matters
- Reduce animal testing — read-across and (Q)SAR predictions replace or complement lab studies under the 3Rs principle (Replace, Reduce, Refine).
- Faster, defensible assessments — the RAAF assessment elements and Klimisch-style reliability scoring are produced while you predict, not assembled afterwards.
- Full audit trail — every prediction is provenance-stamped, with attributable justification notes and OECD-format reports.
- IUCLID interoperability — import ECHA dossiers and export structures and data matrices without leaving the workflow.
- Managed & EU-hosted — runs on your always-current QSAR Toolbox environment, GDPR-compliant and hosted in ISO 27001-certified European data centres.
Built as a managed service, not a science project
Most AI assistants for the QSAR Toolbox are things you run yourself — you install and operate the Toolbox on your own Windows machine and wire a local script to it. QSAR Navigator is different by design:
- Fully managed & EU-hosted — nothing to install, no Windows server to run, no local licence to babysit. We run the Toolbox and keep it on the current ECHA/OECD release, GDPR-compliant and in ISO 27001-certified European data centres.
- Secure, per-user access — every Toolbox call is authenticated and attributable to an entitled user; the Toolbox itself has no public surface.
- Any AI client, via open MCP — connect the assistant you already use (Claude, Copilot and other MCP clients), with no bespoke desktop app to maintain.
- Designed for the complete workflow — the full OECD read-across and gap-filling path end to end, through to the QMRF, QPRF and CCR — not just data lookups and summaries.
Getting access
QSAR Navigator is available for early access to 4chems QSAR Toolbox hosting customers. Every operation is authenticated and runs against your own tenant. To connect an assistant, see the 4chems MCP server or contact us to get started.
Related solutions & resources
Common questions
Frequently asked questions
What is 4chems QSAR Navigator, and do I need it if I already have QSAR Toolbox hosting?
QSAR Navigator is an MCP (Model Context Protocol) gateway that lets an AI assistant operate your hosted QSAR Toolbox in plain regulatory language — defining a target substance, building a read-across category, filling the data gap, and drafting the QMRF, QPRF and CCR reports. It is an optional add-on to QSAR Toolbox cloud hosting, not a separate tool: the Toolbox does the science, QSAR Navigator lets an agent drive it. You keep working in the Toolbox as usual — the Navigator is there for when you want an assistant to run the workflow for you.
Is my substance or dossier data sent to an external AI provider when I use QSAR Navigator?
QSAR Navigator itself runs on our ISO 27001-certified EU infrastructure and returns results to the AI assistant you connect. Which model or provider sees those results depends on the AI client you choose, so you control that boundary. The gateway sends only what is needed for the step being performed — it never bulk-exports your data — and every operation that touches your environment requires a token tied to your own tenant. 4chems acts solely as a data processor under GDPR and never uses your data to train models or for any purpose beyond providing the service.
Does QSAR Navigator make regulatory decisions for me — is the output submission-ready and defensible?
No — the assessor stays in control. QSAR Navigator automates the mechanics (profiling analogues, gathering data, fitting the trend model, drafting reports) and produces the OECD deliverables — QMRF, QPRF and CCR — together with the RAAF category-consistency and Klimisch-style reliability evidence regulators expect. You review and approve every prediction before it becomes part of a dossier. The assistant accelerates the work; the toxicologist remains accountable for the conclusions.
Which AI assistants does QSAR Navigator work with, and how do I connect?
Any Model Context Protocol (MCP) client — for example Claude Desktop or Claude Code — by adding the QSAR Navigator endpoint and your access token. Listing the available operations is anonymous, but every operation that touches your environment requires a per-tenant Bearer token issued by 4chems.
Is QSAR Navigator available now, and how is it priced?
QSAR Navigator is available for early access to 4chems QSAR Toolbox hosting customers as an add-on. If you would like to try it or discuss pricing for your team, contact us and we will set you up.
How is QSAR Navigator different from other QSAR Toolbox AI assistants?
Most AI assistants for the QSAR Toolbox are things you run yourself — you install and operate the Toolbox on your own Windows machine and connect a local script to it. QSAR Navigator is a fully managed, EU-hosted service: we run and keep the Toolbox current, access is authenticated per user, and you drive it from your own MCP-capable AI client (Claude, Copilot and others). It is designed to cover the full read-across and reporting workflow through to QMRF, QPRF and CCR — not just data lookups — and it runs under a GDPR data-processing agreement in ISO 27001-certified European data centres.
Oliver helps regulatory and IT teams move IUCLID, CHESAR and the QSAR Toolbox to secure, managed cloud hosting.
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