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In silico consulting and QSAR training
for your R&D and regulatory needs
Simply Predict integrates the power of in silico consulting and QSAR training into CEHTRA’s more than two decades of experience in regulatory support for Human Health, Ecotoxicology and Environmental Risk Assessment.
AI-powered in silico toxicology
Applying Artificial Intelligence-based (Machine Learning) approaches, notably
Quantitative Structure Activity Relationships (QSARs) & Read-across through a wide range of reliable and recognised tools, Simply Predict aims to promote in silico New Approach Methodologies (NAMs) to replace animal testing and provide cost and time-effective solutions (consulting and training) to meet R&D needs and regulatory obligations of our clients, notably for:
In silico predictions for REACH dossier including required documentation
(QMRF, QPRF and QAF)
Risk assessment of cosmetic ingredients and formulations (CPSR), prediction of potential metabolites, Read-Across
Toxicological profiling including mutagenic potential of impurities using Expert-rule based and Statistical models for ICH M7
Bridging / Read-across and in silico predictions for various human health and ecotoxicological endpoints
Toxicological profiling of active ingredients (and co-formulants) in crop protection chemicals and agrochemicals
Identifying Endocrine Disrupting Chemicals: Estrogen, Androgen, Thyroid and Steroidogenic receptors (EATS)
In silico predictions for the risk assessment of food and feed substances (including novel proteins and peptides)
Toxicity profiling (including CMR endpoints) of cosmetic packaging and food contact materials
Toxicological risk assessment of
medical devices using structural alerts and statistical QSAR models
Our in silico experts
Faizan SAHIGARA
QSAR expert & Business Developer
Khadija ZERDALI
in silico expert and senior toxicologist
Stephane PIERRE
Regulatory Advisor
Accompanied by the joint expertise of other in silico consultants and regulatory experts at CEHTRA!
Maurine DUPLAA
Toxicology
Clarisse BAVOUX
Cosmetics
Nathalie HANON
Biocides
Mylène LEGER
Ecotoxicology
Julien LEGHAIT
Endocrine Disruption
Marie LIAMIN
Food Products
Oussemah OUALI
Chemistry
Mathieu ROLLAND
Chemicals (REACH)
Stephane PIERRE
Pharmaceuticals
Brigitte CASENAVE
Chemistry
Pierre-Yves JOYEUX
Medical Devices
Estelle BELTRAN
Plant Protection
Unlock the benefits of in silico models
Significantly saves you time,
costs and resources for all your
R&D requirements and
regulatory submissions.
Growing use in the context of
New Approach Methodologies (NAMs),
Next Generation Risk Assessment (NGRA) and 3Rs (Replacement, Reduction and Refinement of animal testing)
Accepted by regulatory authorities, notably for dossier submissions to ECHA, EFSA and for Pharmaceuticals (ICH M7) and Cosmetic regulations
QSAR & Read-across predictions
Simply Predict applies a battery of recognized QSARs and Read-across tools to predict a wide range of Physicochemical, Human Health, Environmental and Ecotoxicological properties.
If you intend to use predicted results to fulfill regulatory obligations, our experts can help with 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 complete list of models we apply is long and verifies between endpoints.
Here are some examples of well-known models we apply on a regular basis!
OECD QSAR Toolbox, Leadscope, Nexus DEREK, CASE Ultra, Danish QSAR Models, VEGA, EPISuite, Toxtree
Check out if your substances of interest
can be predicted reliably with Simply Predict!
QSAR training adapted to your needs
QSAR & Read-across training for toxicologists
Key objectives:
Learn how to apply in silico toxicology models, generate reports and interpret reliability of the predicted results
Case studies covering multiple toxicological endpoints including Skin Sensitisation, Ames Mutagenicity etc.
Battery of multiple in silico models covered including OECD QSAR Toolbox, Toxtree, VEGA etc.
Case studies designed to cover mono-constitutents, impurities, mixtures and UVCBs
Learn how to use in silico results in regulatory submissions: QMRF & QPRF reports
Interested to know more?
Why choose Simply Predict?
Combined expertise
for a decisive strategy
Our QSAR experts identify and
run the most fit-for-purpose battery of models and our regulatory experts validate the strategy and conclusions.
100% non-conflicted and
non-biased solutions
We do not develop any in-house prediction models or tools or have any preferred list of models or developers to work with! We propose curated solutions from a wide pool of in silico models on a case by case basis.
Because
time matters...
All standard queries are assured a response within 2 working days.
Latest announcements
CEHTRA is one of the sponsors of Journées françaises des 3R (Nov 2024) organised by FC3R
Check out our poster on in silico NAMs presented at SFT's annual meeting in Paris!
Faizan Sahigara attended the Ecetoc workshop on integrating AI into chemical safety assessment
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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)
