Answer chemical safety questions with computation, before the first sample is weighed.

QSAR Lab builds and validates in silico models that predict the physicochemical properties, toxicity and environmental fate of chemicals and nanomaterials — documented to the standard your regulatory dossier has to meet.

Discuss your substance See what we do
  • Engineering consultancy registered in Gdańsk, Poland
  • Models documented against the OECD validation principles
  • Work delivered under NDA, in English or Polish
2 3 4 5 6 2 3 4 5 6 Experimental value Predicted value
0.91R² training
0.86Q² external
17Test compounds
Illustration of how we report model performance: every prediction is delivered with its validation statistics and applicability domain.

A small team of computational chemists solving regulatory problems

QSAR Lab Sp. z o.o. works at the point where chemistry, statistics and regulation meet. Our clients come to us with a substance and a question that laboratory testing answers slowly, expensively, or not at all: how toxic is this material, how will it behave in water, and can that answer be defended to an authority?

We answer it by building quantitative structure–activity relationship models from the molecular or particle descriptors of the substance itself, then documenting the model so its assumptions, training set and limits are visible to any reviewer. Everything we deliver is written to be read by a third party, not only by us.

The company operates from Gdańsk and works with chemical manufacturers, nanotechnology developers, cosmetics and materials companies, and research consortia across Europe.

How an engagement usually runs

  1. 1

    Scoping call

    You describe the substance and the decision it has to support. We say plainly whether modelling is the right tool.

  2. 2

    Data and descriptors

    We assemble the training data, curate it, and calculate the descriptors that characterise your chemistry.

  3. 3

    Model build and validation

    Internal and external validation, applicability domain, and a mechanistic interpretation where one exists.

  4. 4

    Reporting

    Predictions plus the documentation an assessor needs, in the format your dossier requires.

Services

Six areas of work. Most projects combine two or three of them, and we are happy to take on a single question as well as a full programme.

QSAR and QSPR model development

Custom regression and classification models for endpoints where public models fall short — built on curated data, validated internally and externally, and reported with a defined applicability domain.

Nanomaterial safety assessment

Nano-QSAR modelling for engineered nanoparticles, where size, surface chemistry and coating matter as much as composition. Grouping, read-across and safe-by-design support included.

Regulatory and REACH support

Predictions prepared as dossier-ready evidence: QMRF and QPRF documentation, justification of non-testing approaches, and help responding to questions from an authority.

Read-across and category building

When a substance has no data of its own, we identify defensible analogues, quantify the similarity, and write the justification that explains why the transfer of data holds.

Environmental fate and PBT screening

Persistence, bioaccumulation and aquatic toxicity estimated in silico, so you can screen a portfolio and put testing budget only where it changes the outcome.

Software, automation and training

Prediction tools and calculation pipelines built around your workflow, plus hands-on training for R&D and regulatory teams who want to run routine work themselves.

Why clients bring us the difficult substances

Written to be reviewed
Every model comes with its training set, statistics, domain and limitations stated openly. Reports survive scrutiny because they anticipate it.
Honest about uncertainty
If your substance sits outside the applicability domain, we say so and recommend testing instead. A prediction we cannot defend is worth nothing to you.
Specialists, not generalists
Computational chemistry and nanoinformatics are the whole of what we do, including the awkward cases that general consultancies decline.
Fixed scope, fixed price
You receive a written scope, deliverables and fee before work starts. No hourly drift, no surprise invoice at the end.

Tell us about the substance

Send a short description of the material and the question you need answered. We reply within two working days with an honest view of whether modelling helps, and what it would cost.