In-silico Toxicological & Ecotoxicological Assessment
Build defensible in-silico assessments, not one-off predictions.
Bring chemical structure, experimental data, read-across and QSAR predictions into one documented weight-of-evidence workflow for toxicological and ecotoxicological endpoints.
Predictions without process do not hold up
The problem
In-silico results are only useful if the reasoning behind them is transparent and reproducible. Scattered tools and undocumented judgement calls make assessments hard to defend.
- No single record of structure, data and predictions
- Read-across justification hard to reconstruct
- Weight-of-evidence reasoning left implicit
The approach
QSAR Workbench is QSAR software that organises the assessment around endpoints: assemble structure and experimental data, run predictions, build read-across, and record a weight-of-evidence conclusion with its rationale.
- Endpoint-centred, documented workflow
- Read-across analogues with similarity rationale
- Assessment report capturing the full basis
Assessment modules
- Chemical structureStructure handling and identifiers for the target substance.
- Endpoint selectionChoose human health and environmental endpoints in scope.
- Experimental dataCapture available study data and reliability.
- Read-acrossIdentify analogues and document the similarity basis.
- QSAR predictionsRecord model outputs with applicability-domain notes.
- Weight of EvidenceCombine lines of evidence into a reasoned conclusion.
- ToxicologyHuman health endpoint assessment.
- EcotoxicologyAquatic toxicity, degradation and bioaccumulation.
- Assessment reportStructured output capturing data, methods and conclusions.
Structure to assessment report
Define
Target substance and endpoints.
Assemble
Experimental data and analogues.
Predict
QSAR model outputs and domain checks.
Weigh
Combine evidence, resolve conflicts.
Report
Document conclusion and rationale.
Assessment scope
- Domains
- Human health · environment
- Methods
- QSAR · read-across · WoE
- Inputs
- Structure · experimental data
- Output
- Structured assessment report
- Use
- Screening & prioritisation support
- Review
- Expert sign-off
Scope note: QSAR Workbench supports assessment and documentation. It does not replace expert toxicological judgement, and regulatory acceptance of in-silico evidence depends on the specific framework and endpoint.
Illustrative interface preview.
Frequently asked
Is this a QSAR model itself?
It is a workbench that structures the assessment. Model outputs are recorded with applicability-domain and reliability notes as part of the evidence base.
Will regulators accept the output?
In-silico evidence acceptance is framework- and endpoint-specific. The workbench focuses on producing a transparent, well-documented assessment that supports regulatory dialogue.
Can CHEMREG consultants run assessments?
Yes — the toxicology and ecotoxicology practice can perform or review assessments using the workbench.
What is QSAR software?
QSAR software predicts toxicological and ecotoxicological endpoints from chemical structure using validated models. QSAR Workbench adds the surrounding process — read-across, experimental data and weight-of-evidence documentation — needed to make those predictions defensible.
Does QSAR Workbench support read-across assessments?
Yes — read-across is a core module: identify analogue substances, document the similarity rationale, and combine it with QSAR predictions and experimental data in the weight-of-evidence conclusion.
See QSAR Workbench with your own data
Book a working session with a CHEMREG regulatory specialist. Tell us about your portfolio and markets and we'll tailor the walkthrough.