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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.

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Simply Predict provides in silico predictions for chemical structures

AI-powered in silico toxicology

Artificial intelligence tool to develop in silico models to predict toxicity of chemicals


Applying Artificial Intelligence-based (Machine Learning) approaches, notably Quantitative Structure Activity Relationships (QSARs) & Read-across through a wide range of recognised tools, Simply Predict aims to promote in silico New Approach Methodologies (NAMs) to replace animal testing and provide cost and time-effective solutions to meet R&D needs and regulatory obligations of our clients, notably for REACH, Cosmetics, Pharmaceuticals, Medical Devices, Plant Protection, Biocides and

Endocrine Disruption.

Latest announcements

CEHTRA is an associated partner within AiChemist MSC DN.
Check out the project homepage!

Check out our poster on in silico NAMs presented at SFT's annual meeting in Paris!

Paris workshop on in silico NAMs in collaboration with Toxnavigation on 28th June, 2024

Never miss any of our updates!

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Our experts

Faizan Sahigara's photo


QSAR expert & Business Developer 

Faizan Sahigara LinkedIn profile
Khadija ZERDALI's profile photo


In Silico expert & Project Manager

Khadija Zerdali LinkedIn profile
Stephane PIERRE's photo

Stephane PIERRE

Regulatory Advisor

Stephane Pierre LinkedIn profile

Accompanied by the joint expertise of other in silico & regulatory experts at CEHTRA!

In silico support:

Maurine DUPLAA


Maurine Duplaa LinkedIn profile

Mylène LEGER


Maurine Duplaa LinkedIn profile



Kevin Bonnot LinkedIn profile

Oussemah OUALI


Oussemah Ouali LinkedIn profile

Regulatory support:

Clarisse BAVOUX

Toxicology & Cosmetics expert


Chemistry expert

Clarisse Bavoux LinkedIn profile
Brigitte Casenave LinkedIn profile


Endocrine Disruption expert


Ecotoxicology expert

Julien Leghait LinkedIn profile
Cyril Durou LinkedIn profile


REACH expert

Stephane PIERRE

Pharma expert

Mathieu Rolland LinkedIn profile
Stephane Pierre LinkedIn profile

Pierre-Yves JOYEUX

Medical Devices expert

Mathieu Rolland LinkedIn profile


Plant Protection expert

Stephane Pierre LinkedIn profile

Unlock the benefits of in silico models

in silico QSAR models saves time
in silico QSAR models saves money
in silico QSAR models reduces animal testing
in silico QSAR models are alternative to animal testing
in silico QSAR models are acceptable to regulatory authorities

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 REACH & Cosmetics

dossier submissions and ICH M7

guideline for Pharmaceuticals

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 regulatory experts can help with required documentation.

Physicochemical properties predicted using in silico QSAR models

Physicochemical properties

  • Density

  • Dissociation constant (pKa)

  • Flash point

  • Hydrolysis

  • Melting point

  • Boiling point

  • Octanol-water partition coefficient (Log Kow)

  • Vapour pressure

  • Viscosity

  • Water solubility

Toxicology properties predicted using in silico QSAR models

Human Health properties

  • Acute dermal toxicity

  • Acute oral toxicity

  • Acute inhalation toxicity

  • Carcinogenicity

  • Dermal absorption

  • Developmental toxicity

  • Endocrine Disruption (EATS)

  • Eye irritation/corrosion

  • Genotoxicity

  • Mutagenicity

  • Repeated dose toxicity

  • Reproductive toxicity

  • Skin irritation/corrosion

  • Skin sensitisation

Aquatic toxicity to fish predicted using in silico QSAR models

Ecotoxicological properties

  • Acute toxicity to Fish

  • Long-term toxicity to Fish

  • Short-term toxicity to Daphnia

  • Long-term toxicity to Daphnia

  • Short-term toxicity to Algae

  • Endocrine Disruption (EATS)

Environmental toxicity endpoints predicted using in silico QSAR models

Environmental properties

  • Bioaccumulation (BAF)

  • Bioconcentratiion (BCF)

  • 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, Danish QSAR Database, VEGA, EPISuite, Toxtree

Check out if your substances of interest

can be predicted reliably with Simply Predict!

QSAR training courses 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 of QSAR and regulatory experts in Simply Predict
non-biased QSAR and in silico solutions with Simply Predict
Simply Predict team responds to client queries in two working days

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.

time matters...

All standard queries are assured a response within 2 working days.

Get in touch!

Send your query

Thank you for contacting us.

We will respond to you shortly!

Email us

If you prefer sending us an email,

you can write to us at:

We are just a call away!

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)

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