E&L · Impurities05QSAR Analysis
Quantitative structure-activity relationship modelling for impurity and extractable & leachable safety profiling — reducing costly testing.
Explore serviceNo Animal Testing
In-silico Safety Assessment
Computational toxicology that answers safety questions without animal testing.
Overview
What is In-silico Safety Assessment?
In-silico toxicology uses validated computer models, chemical databases and expert knowledge to predict the hazards of a compound from its structure. It is fast, cost-effective and increasingly accepted by regulators as part of a weight-of-evidence approach.
We use in-silico tools to profile extractables, leachables, impurities and degradants, to fill data gaps in toxicological risk assessments, and to prioritise what genuinely needs to be tested.
Every prediction is reviewed by a certified toxicologist and documented so that reviewers can follow the reasoning, in line with the 3Rs principle of replacing, reducing and refining animal use.
0Animals used
DaysNot months to answers
3RsReplace · Reduce · Refine
When you need it
Typical triggers for this service
- Compounds identified in E&L studies with little or no toxicity data
- Early screening of new materials and suppliers
- Supporting test waivers within a biological evaluation
- Reducing time and cost of a regulatory programme
- Corporate commitments to non-animal approaches
What you receive
Deliverables
01Structure-based hazard profiling
02Read-across justification to analogue compounds
03Prediction of key toxicity endpoints
04Expert review of every model output
05Weight-of-evidence conclusion
06Regulatory-ready report
Our approach
How we run the engagement
01
Structure confirmation
Verification of identity and structure for every compound to be assessed.
02
Model selection
Selection of fit-for-purpose models and databases for each endpoint.
03
Prediction & read-across
Model runs, applicability domain checks and analogue identification.
04
Expert review
Toxicologist review of every prediction and conflicting result.
05
Reporting
Clear documentation for inclusion in your TRA or BER.
Standards & guidance
Aligned with
ISO 10993-1:2025ISO 10993-17:2023ICH M7OECD QSAR principlesISO/TS 21726
FAQs
In-silico Safety Assessment: common questions
Yes, when used appropriately within a weight-of-evidence approach and with expert review. ICH M7 explicitly accepts two complementary QSAR methodologies for mutagenicity assessment.
Not always. It is most powerful for filling data gaps, screening and supporting waivers. We are clear about where testing is still needed.
Commonly mutagenicity, carcinogenicity alerts, sensitisation and systemic toxicity indicators, depending on the models and the chemistry involved.
Related services
Often combined with this service
E&L · Impurities05
Without Testing06Genotoxicity Prediction
QSAR-based genotoxicity prediction without animal testing — faster, more economical, and scientifically robust with full regulatory justification.
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TRA · PDE03Toxicological Risk Assessment
Science-based TRA with quantitative exposure estimates, toxicological thresholds, Margin of safety, and comprehensive conclusions per ISO 10993-18 and 10993-17.
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Need in-silico safety assessment for your device?
Talk to a DABT · ERT · UKRT certified toxicologist about your biological evaluation. Direct expert response within 2 hours.
Get In Touch
Do You Have an Enquiry?
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Tell us about your device
Share a few details and a certified toxicologist will get back to you, usually within 2 hours on business days.