QSAR Lab

What QSAR Lab does

QSAR Lab Sp. z o.o. is a privately held computational chemistry and digital toxicology company founded in 2016 as a spin-off from the University of Gdańsk. The company builds in silico models for predicting physicochemical properties, (eco)toxicity, and biological activity of conventional chemicals and engineered nanomaterials, using QSAR/QSPR methodology combined with machine learning and AI. Its portfolio includes the QLmaterials and QLchemicals web-based prediction platforms (token-based pay-per-use), the open-access NAMs.network hub for New Approach Methodologies, the ALDAME aquatic toxicity application, the nQTB nanoparticle genotoxicity tool, and the PeptAIm peptide-protein interaction platform supporting virtual screening over 25+ billion peptide structures.

The company serves chemical, pharmaceutical, cosmetic, and agrochemical manufacturers requiring REACH-compliant safety submissions, alongside regulatory bodies such as the European Chemicals Agency (ECHA) and Japan's National Institute for Environmental Studies (NIES). Revenue is generated through a mix of professional consulting and R&D services, token-based SaaS predictions, specialized training courses, and non-dilutive grants from EU Horizon 2020/Horizon Europe and Polish NCBiR programs, with cumulative grant acquisition exceeding 150 million PLN (company-aggregated figure including external clients). The go-to-market blends direct enterprise sales with self-serve web platform access, supported by a Scientific Council chaired by Prof. Tomasz Puzyn and a team of 30+ specialists.

Strategically, QSAR Lab positions itself as a regulated-grade alternative to animal and laboratory testing, aligned with the EU's Safe and Sustainable by Design (SSbD) framework and Green Deal Chemicals Strategy. All models are validated under OECD QSAR principles and produce QMRF/QPRF documentation accepted in regulatory dossiers. The company operates from Gdańsk, Poland, with research collaborations spanning 50+ institutions across Europe, North America, and Asia, including Harvard, BASF, and Swansea University.

Name

QSAR Lab

Legal name

QSAR Lab Ltd.

Website

https://qsarlab.com

Company type

Private

Founded year

2016

Operating status

Operating

Headcount range

11–50 employees

Short description

QSAR Lab is a Poland-based computational chemistry spin-off from the University of Gdańsk that builds AI-powered QSAR/QSPR models and SaaS platforms (QLmaterials, QLchemicals) for chemical and nanomaterial safety assessment, serving pharmaceutical, cosmetic, and chemical manufacturers plus regulatory bodies like ECHA.

Ownership category

akta.pro rank

Product category

Computational Chemistry & Digital Toxicology Software

NAICS

Research and Development in the Physical, Engineering, and Life Sciences (except Nanotechnology and Biotechnology) (541715), Research and Development in Nanotechnology (541713)

SIC

Services-Commercial Physical & Biological Research (8731), Services-Testing Laboratories (8734)

akta.pro primary industry

In Silico / Computational Toxicology & PK/PD Modeling (HLAGAFAM)

akta.pro secondary industries

Cheminformatics & Molecular Modeling / CADD (HLAGAJAE), AI/ML Platforms for Drug Discovery & Experiment Optimization (HLAGAJAO), Digital & AI-Enabled Diagnostics (algorithmic interpretation, decision support tied to assays) (HLAAALAO)

Keywords

• Computational chemistry services
• QSAR modeling software
• Digital toxicology assessment
• Nanomaterial risk assessment
• Chemical safety prediction

Headquarters

HQ city

Gdansk

HQ country

Poland

HQ region

Europe

Offices2 records

Markets served

GTM type

B2B

Offering type

Software

Cost components

Personnel, Technology or R&D, Operations, Marketing or Sales, Infrastructure

Revenue model

1. Commercial Consulting & R&D Services: Provides specialized services in computational chemistry and toxicology including computer design of chemical compounds, digital toxicity assessment, risk assessment of chemicals and nanomaterials, AI data analysis, alternative substances consulting, and R&D consultations.
2. Software/SaaS Predictions (Token-based): QLmaterials and QLchemicals platforms operate on a token-based payment system for predictions without subscription or software download requirements.
3. Training Courses: Specialized online training courses created based on real industry needs and expert experience, covering computational modeling and regulatory applications.
4. EU Research Project Grants: Participates in Horizon 2020, Horizon Europe, and NCBR Fast Track research projects providing R&D project funding.

Pricing tiers

Go-to-market motion1 record

Distribution channels4 records

Marketing channels4 records

Core offering

QSAR Lab develops and sells computational chemistry and digital toxicology software platforms (QLchemicals for organic compounds, QLmaterials for advanced/nanomaterials, NAMs.network as open-access regulatory hub) that use QSAR/QSPR modeling, machine learning and AI to predict physicochemical, toxicological, ecotoxicological, and biological activity properties of chemicals and nanomaterials. The company complements these platforms with custom commercial R&D consulting, computational substance design, alternative-substance assessments, AI/ML data analysis, and specialized training courses aligned with REACH registration and the EU Safe and Sustainable by Design (SSbD) framework.

Product overview

QSAR Lab offers a comprehensive portfolio of computational chemistry and AI/ML-powered platforms for chemical and nanomaterial safety assessment. The core offerings include QLchemicals (for organic compounds), QLmaterials (for advanced materials and nanomaterials), and NAMs.network (the largest open-access NAMs database). Supporting products include ALDAME (aquatic toxicity), nQTB (nanoparticle toxicity alerts), PeptAIm (peptide-protein interactions), InSilicoLab (custom model framework), and the Nano-QSAR Toolbox platform. The company also provides commercial services including QSAR modeling, read-across, weight-of-evidence analysis, AI data analysis, R&D consultations, and training courses. All offerings support REACH compliance and OECD validation standards, with solutions aligned to EU Safe and Sustainable by Design (SSbD) principles.

Differentiator

Problem solved

Functional benefit

Products and services

• QLchemicals Web-based self-serve platform that uses validated QSAR models to predict physicochemical, environmental, and toxicological properties of organic chemical compounds (PFAS, POPs, ionic liquids and 6,000+ compounds), targeting enterprises needing REACH-aligned predictions without chemoinformatics expertise.
• QLmaterials Safety assessment SaaS for Innovative Advanced Materials and Engineered Nanomaterials that uses ML models built on curated experimental data to predict human-relevant toxicity endpoints (mutagenicity, genotoxicity, pro-inflammatory responses), generating QPRF regulatory reports. Targets enterprise R&D and regulatory affairs teams.
• NAMs.network Largest open-access hub for New Approach Methodologies (NAMs) for chemical, cosmetic, and advanced material safety assessment. Provides regulatory resources, documentation, searchable testing-laboratory database, and NAM readiness mapping across in vitro, in chemico, and in silico methods under EU and US frameworks.
• ALDAME Web-based aquatic toxicity prediction application that uses organism-based QSAR models to predict toxicity for green algae (Pseudokirchneriella subcapitata), Daphnia magna, and Japanese medaka (Oryzias latipes). Built around 5,000+ AlvaDesc molecular descriptors. Developed for and delivered to NIES Japan.
• nQTB (nano Quantitative Toxicological Battery) Online application predicting genotoxicity and mutagenicity alerts for TiO2 and SiO2 nanoparticles via ML algorithms, including uncertainty estimates for predictions. Used by researchers and regulators performing nanomaterial safety assessment.
• PeptAIm Bioinformatics platform that uses AI/ML and molecular docking to virtually screen 25 billion+ peptide structures (4–12 amino acids) for designing molecular diagnostic tests and identifying promising peptide candidates for biomedical and pharmaceutical applications.
• InSilicoLab Custom model framework for delivering tailored predictive models. Can integrate existing models, deploy locally or hosted, with full technical support and token-based one-time predictions, addressing enterprise-specific R&D and compliance needs.
• PredMat AI/ML toolbox for designing and evaluating nanomaterials and next-generation materials, delivering predictions and regulatory-ready reports aligned with SSbD goals for advanced materials developers.
• PredSuite Online repository of ready-to-use QSAR/QSPR models enabling instant on-demand predictions of chemical and material properties and risks, available anytime via the web.
• Nano-QSAR Toolbox Platform for in silico prediction of physicochemical properties, toxicity, and ecotoxicity of TiO2, ZnO, and SiO2 nanoparticles, used for chemical registration and nanomaterial risk assessment.
• Custom QSAR/QSPR Models and Pipelines Bespoke QSAR/QSPR modeling service delivering tailored predictive models and analytical pipelines for specific R&D and regulatory compliance challenges, including API access, report exports, and custom data formats.
• Commercial QSAR/Toxicology Consulting & R&D Commercial consulting and contract R&D covering computational design of chemical compounds, digital toxicity assessment, risk assessment of chemicals and nanomaterials, AI/ML data analysis, alternative-substance consulting, and QMRF/QPRF report preparation for chemical and pharmaceutical enterprises.
• Training Courses Specialized online training courses covering computational modeling, QSAR/QSPR methods, in silico toxicology, and regulatory applications, developed from real industry needs and QSAR Lab's expert experience.

Quantifiable outcome

• Reduced laboratory testing costs through in silico predictions
• +2 more outcomes

Named customers3 records

Segments6 records

Ideal customer profiles3 records

Technology focussed Yes

API detail

Has API

Yes

API docs

API detail

Core technology

AI maturity

App detail

Integration1 record

AI capability8 records

Feature8 records

Partnerships

Ten partnerships are on record, tiered core, major and minor.

• BASF SEcoreStrategic or Co-development PartnerMajor chemical company partner appearing in customer logos and partners section. QSAR Lab provides computational chemistry and risk assessment services.
• Harvard UniversitymajorStrategic or Co-development PartnerInternational research partner from the United States in QSAR Lab's network of 50+ partner institutions worldwide.
• Swansea UniversitycoreStrategic or Co-development PartnerLead coordinator of PATROLS project (Horizon 2020) and active research collaborator on nanomaterials risk assessment.
• Novamechanics LimitedcoreStrategic or Co-development PartnerProject coordinator of CompSafeNano (Horizon 2020) focused on nanoinformatics approaches for safe-by-design nanomaterials.
• National Institute for Environmental Studies (NIES) - JapancoreStrategic or Co-development PartnerDeveloped ALDAME application exclusively for NIES to support aquatic toxicity prediction with organism-based models.
• alvaScience / AlvaDesccoreTechnology or IntegrationTechnology partner providing AlvaDesc molecular descriptor calculation software used in ALDAME application for calculating over 5,000 molecular descriptors.
• IAM-i (International Alliance for the Deployment of Advanced Materials)majorStrategic or Co-development PartnerMember organization for advanced materials deployment and safety.
• Silesian Nano Cluster (Śląski Klaster Nano)minorStrategic or Co-development PartnerRegional nanotechnology cluster member since August 2019.
• European Chemicals Agency (ECHA)coreStrategic or Co-development PartnerCollaborates on nanomaterial risk assessment projects and regulatory submissions. QSAR Lab provides reports supporting nanoNAMs applications.
• University of GdańskcoreStrategic or Co-development PartnerHome institution of founding team including Prof. Tomasz Puzyn. Hosts Laboratory of Environmental Chemometrics and Environmental Chemoinformatics Team. Primary research collaboration hub.

Scale indicators7 records

Recent moves9 records

Expansion highlights6 records

Broad incumbents

• Charles River Laboratories: Charles River is a global CRO with computational/in silico safety, QSAR and regulatory toxicology services alongside its wet-lab portfolio. Overlaps with QSAR Lab's regulated toxicology work but operates at much larger scale, with QSAR Lab positioned as a specialist alternative.
• Inotiv: Inotiv (parent of Premier Laboratory, Envigo, Cyprotex) provides preclinical and in silico/in vitro safety services including QSAR. Comparable to QSAR Lab in offering computational safety assessment as part of a broader CRO platform serving regulated industries.
• Eurofins Discovery: Eurofins Discovery offers contract safety assessment, in silico ADME/Tox, and regulatory services to chemical and pharma clients. Comparable customer base and SSbD/REACH use cases, but Eurofins is a broad incumbent operating across many testing modalities.

Emerging players

• Toxys: Toxys is a Dutch NAMs-focused toxicology company offering in vitro and in silico services for chemical and nanomaterial safety. Smaller and complementary to QSAR Lab—overlap is mainly on the NAMs/SSbD narrative and EU regulatory clients rather than direct QSAR tooling.

Direct peers

• Simulations Plus: Simulations Plus provides cheminformatics, QSAR/QSPR, PBPK and AI-driven modeling software (ADMET Predictor, GastroPlus, MonolixSuite) for pharma and chemical safety. It is a direct peer in commercial QSAR/QSPR modeling and in silico safety assessment, and several times larger/listed.
• Lhasa Limited: Lhasa is a not-for-profit scientific charity that develops in silico tools (Derek Nexus, Mirabilis, Sarah Nexus) for chemical safety and mutagenicity prediction. Like QSAR Lab it focuses on computational toxicology, shares OECD/regulatory framing, and serves chemical, pharma and cosmetics clients with QSAR/knowledge-based assessments.
• Leadscope (an Instem company): Leadscope (acquired by Instem) provides QSAR/Expert-Alert and toxicity prediction software used widely in regulated industries. Peer overlap with QSAR Lab on cheminformatics-driven toxicity predictions, applicability domain handling and regulated end-user base.
• MultiCASE (now CASE Ultra by MultiCASE): MultiCASE develops the long-running CASE Ultra QSAR software suite for predicting toxicity endpoints (e.g., mutagenicity, hepatotoxicity) from molecular structure. It is a direct peer because both companies deploy commercial QSAR software for regulatory toxicology, with overlapping endpoints and customer base.
• Molecular Networks GmbH: Molecular Networks provides cheminformatics software (ChemAxon-adjacent tooling, 3D structure handling) and computational chemistry services used in QSAR/QSPR workflows. Comparable to QSAR Lab for chemical-structure-based modeling and computational chemistry offerings for industrial and academic customers.
• ScitoVation: ScitoVation offers in silico toxicology, PBPK modeling, and QSAR-based safety services to chemical and pharma clients. Overlaps with QSAR Lab's consulting/SaaS mix, regulatory-aligned endpoints, and use of NAMs in compliance workflows.

Market position

Strengths5 records

Weaknesses5 records

Competitive moat6 records

Key risks6 records

Key highlights7 records

Customer concentration

• LinkedInlinkedin.com/company/qsar-lab
• Xx.com/QSAR_Lab
• Facebookfacebook.com/qsarlabs

Compliance2 records

Revenue estimate

Valuation estimate

Number of profiles

Profiles7 records

Funding overview

Funding rounds

Investors

Funding detail is available on the Subscription and Enterprise plan.Contact sales →

M&A

Investments

M&A and investment is available on the Subscription and Enterprise plan.Contact sales →

Frequently asked questions about QSAR Lab