Regulatory-compliant in silico predictions for faster and cost-effective chemical safety assessments
Leveraging two decades of CEHTRA’s regulatory expertise, our in silico experts deliver cutting-edge consulting and training solutions using QSAR and Read-Across to support Human Health, Ecotoxicology, and Environmental Risk Assessment.
Why choose Simply Predict?
Combined expertise
for a decisive strategy
Our QSAR specialists select and apply the most fit-for-purpose battery of models, while our regulatory experts validate the overall strategy and ensure the conclusions are compliant and robust.
100% non-conflicted and
unbiased solutions
We do not develop in-house prediction models, nor do we promote a preferred list of tools or developers. Instead, we curate the most suitable in silico models from a broad range of available solutions, tailored case by case to best meet your needs.
Timely Support
You Can Rely On
We strive to respond to all standard inquiries within 2 business days.
Fast-track innovation & regulatory compliance
We deliver expert-driven predictions using advanced in silico New Approach Methodologies (NAMs), notably QSAR models & Read-across to help you meet global regulatory requirements efficiently and ethically.
Chemicals
REACH-compliant in silico predictions, supported by comprehensive documentation (QMRF, QPRF, QAF and RAAF)
Cosmetics
In silico risk assessment for cosmetics (CPSR), to support safe ingredient selection and regulatory compliance
Pharmaceuticals
Mutagenicity assessment of impurities for ICH M7 compliance, using expert rule-based and statistical QSAR models
Biocides
Read-across (Bridging) and in silico predictions to address data gaps for regulatory submissions.
Plant Protection
Toxicological profiling of active substances and co-formulants in crop protection products and agrochemicals
Endocrine Disruption (ED)
In silico evaluation targeting EATS modalities (Estrogen, Androgen, Thyroid, and Steroidogenic receptors)
Food products
In silico predictions to support the risk assessment of food and feed substances, including novel proteins and peptides
Packaging
In silico toxicology assessment (including CMR endpoints) of cosmetic packaging and food contact materials
Medical Devices
In silico toxicological assessment of medical devices based on structural alerts and QSAR modeling
Expert rule-based models used to identify structural fragments that may contribute to the toxicity potential of a chemical.
Examples: Derek Nexus, Toxtree
QSAR
Machine learning-based statistical models trained to predict a wide range of qualitative toxicological endpoints.
Examples: Leadscop, VEGA
Data gap filling by identifying structurally and mechanistically similar chemical analogues with existing experimental data.
Example: OECD QSAR Toolbox
A team of trusted in silico experts
Supported by the combined expertise of CEHTRA’s in silico consultants and regulatory specialists:
Mylène LEGER
Ecotoxicology
Florian GAUTIER
Cosmetics
Nathalie HANON
Biocides
Emmanuelle BISCEGLIA
Toxicology
Marie LIAMIN
Food Products
Clarisse BAVOUX
Cosmetics
Léa AROKIASSAMY
Toxicology
Mathieu ROLLAND
Chemicals (REACH)
Sophie SIMAR
Pharmaceuticals
Brigitte CASENAVE
Chemistry
Julien LEGHAIT
Endocrine Disruption
Estelle BELTRAN
Plant Protection
QSAR & Read-Across predictions
Simply Predict applies a battery of recognized QSAR models and Read-Across tools to predict a broad range of physicochemical, human health, environmental, and ecotoxicological properties.
If you plan to use these predictions to support regulatory submissions, our QSAR consultants can assist with the preparation of all required documentation.
Physicochemical properties
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Density
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Dissociation constant (pKa)
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Flash point
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Hydrolysis
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Melting point
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Boiling point
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Octanol-water partition coefficient (Log Kow)
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Vapour pressure
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Viscosity
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Water solubility
Human Health properties
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Acute dermal toxicity
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Acute oral toxicity
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Acute inhalation toxicity
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Carcinogenicity
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Dermal absorption
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Developmental toxicity
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Endocrine Disruption (EATS)
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Eye irritation/corrosion
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Genotoxicity
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Mutagenicity
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Repeated dose toxicity
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Reproductive toxicity
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Skin irritation/corrosion
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Skin sensitisation
Ecotoxicological properties
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Acute toxicity to Fish
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Long-term toxicity to Fish
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Short-term toxicity to Daphnia
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Long-term toxicity to Daphnia
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Short-term toxicity to Algae
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Endocrine Disruption (EATS)
Environmental properties
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Bioaccumulation (BAF)
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Bioconcentratiion (BCF)
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Ready Biodegradability
The full list of models we use is extensive and varies depending on the endpoint.
Below are some examples of well-established models we regularly apply:
OECD QSAR Toolbox, Leadscope, Nexus DEREK, CASE Ultra, Danish QSAR Models, VEGA, EPISuite, Toxtree, ProtoPRED
The right predictions start with the right conversation
Unlock the full potential of in silico models
Your shortcut to smarter submissions
A smart way to save time, cut costs, and streamline resources for your R&D and regulatory needs.
Driving the Future of Non-Animal Testing
Increasingly used in the context of Animal-Free Safety Assessment, Next Generation Risk Assessment (NGRA), and the 3Rs principles (Replacement, Reduction, and Refinement of animal testing).
Compliant by Design
Recognized by regulatory authorities, including for dossier submissions to ECHA, EFSA, as well as in the context of ICH M7 for pharmaceuticals and cosmetic regulations.
Latest announcements
8th March, 2026
Check out our newly launched Blog!
We will be adding new posts on a weekly basis on various topics around NAMs, and in silico NAMs in particular.
3-6 June, 2025
Faizan Sahigara attended the 21st International workshop on QSAR in Environmental and Health Sciences in Milan, Italy
16-20 March, 2025
Faizan Sahigara and Stephane PIERRE attended the 2025 SOT Annual Meeting and ToxExpo in Orlando, USA
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You can reach us at:
+33 (0)6 10 66 47 14
Mon-Fri: 9:00 - 18:00
(except bank holidays)
Our address
CEHTRA (Paris offices)
126 rue du Landy
93400 Saint-Ouen, France
Closest metro: Mairie de Saint-Ouen
(metro lines 13 & 14)
