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A new online tool for Environmental Hazard Assessments 
iSafeRat online 

Wouldn't it be great if you had a crystal ball for your Environmental Hazard Assessments?

Now you do with iSafeRat online. Discover the brand new tool designed for your substances. iSafeRat Online provides transparent and accurante in silico methods to replace experiemental OECD Guideline studies for a fraction of the time and price of a laboratory study. 

Try the FREE demo
Article about Mechanisms of toxic Action just published 

We are pleased to announce the publication of KREATiS’ last paper, entitled “A New classification algorithm based on Mechanisms of Action”, in the journal Computational Toxicology! Authors: Franklin J. Bauer, Paul C. Thomas, Samuel Y. Fouchard, Serge J.M. Neunlist.

This article presents the results of 3 years of research in KREATiS to understand and characterize the relationships between the structure of compounds and their mechanism of toxic action (MechoA). MechoAs are related to molecular initiating events, the first step of Adverse Outcome Pathways (AOPs). A good understanding of MechoAs and appropriate methods to determine them is crucial for the accurate prediction of toxicity using in silico techniques.

In KREATiS, to ensure a high-accuracy prediction of (eco)toxicity, we first determine the MechoA of compounds, in order to apply the appropriate HA-QSAR to the substance, which will predict the E/LC50 or NOEC/EC10 with high reliability.

In the most common classification algorithms used to predict Modes of toxic Action, the prediction domain is often limited by the need to identify known structural alerts. To circumvent this limitation, we developed a new algorithm to predict MechoAs principally based on mammals and fish, using molecular modelling to obtain calculated molecular parameters. Comparing the Verhaar scheme as modified by Enoch et al. (2008) with the MechoA method for the same validation set, MechoA achieved 69% correct classifications as opposed to 45% for the Verhaar scheme, 17% misclassifications for both, 13% classifications slightly different from the literature for our algorithm. Only 1% of the molecules were out of the prediction domain of the algorithm as opposed to 38% using the Verhaar scheme. Thus, this model enhances precision of correct AOP identification for in silico toxicity predictions.

You can find the article online at

Moreover, please notice that we are preparing a second article on Mechanisms of Action, which will present a second method of prediction, simpler and more efficient. You should be able to see this in a few months time. This second method is already being implemented in our web-based tool iSafeRat® Online, and will soon be made freely available.

In the meanwhile, if you have any questions or queries, please contact us at!

Internships for 2017 

KREATiS is offering two student internship topics for 2017! Look at our careers page on and contact us if you are interested.

Introducing iSafeRabbit – our new set of High Accuracy QSARs for skin and eye irritation 

KREATiS and CEHTRA teams that won the NC3Rs CRACK-IT QSARs Mix challenge on eye and skin irritation QSARs one year ago presented their final work on the at the project closure meeting held at NC3Rs offices in London. KREATiS unveiled its Human Health HA-QSARs – iSafeRabbit models for both skin and eye irritation of single substances as well as the mixtures calculation plug-in. These models are able to provide qualitative (i.e. classification based results) as well as quantitative predictions for the skin/eye irritation potential of the chemical substances. The qualitative results indicate if the substance is non-irritant, irritant or corrosive, while the quantitative result is provided as a Simplified Irritation Index, a new scoring system (similar to PII and Draize scores but less complex while retaining very similar outcomes to the old methods) developed as a part of this project to quantify the irritation potential for skin and eye. The new scoring systems will be published shortly. The iSafeRabbit HA-QSARs service is currently under final stages of validation and will be rolled out to KREATiS’ clients by early June 2016. Keep an eye on our website for further updates.


Want to be among the first ones to receive iSafeRabbit updates? Why not subscribe to our newsletter service and never miss out on any KREATiS update! It’s simple, send in your completed online form by clicking here.

Internship position at KREATiS: (Topic: Development of High Accuracy QSAR models in aquatic ecotoxicology) 

Under the REACH regulation (1) aquatic ecotoxicity is generally measured using experimental methods following OECD guidelines (section 2) (2). However, these tests can be long and expensive to perform
and lab space is running out. Much data are missing for the next REACH registration of 2018 (i.e. dealing
with 1 – 100 T/year Phase-in substances). In order to help the chemical industry to limit experimentation,
KREATiS offers in silico alternatives to experimentation. The aim of KREATiS is to provide in silico studies
which are as accurate and reliable as good laboratory studies.

KREATiS is offering an R&D theme for an internship of 6 months. The mission is to help to develop QSAR
models which could be used to predict experimental ecotoxicological results for kinds of compounds that KREATiS cannot cover for now. These models have to be developed according to the five OECD principles (OECD, 2004) (3). The models will be included within iSafeRat® (4), the future toolbox developed by KREATiS.
After getting acquainted with the subject and guideline obligations for the toxicity tests (especially
OECD guidelines 201, 202 and 203), the intern will have to collect data from ECHA disseminated dossiers
and other sources if necessary. The data collected will be validated and sorted according to reliability.
The intern will take part in the development of QSAR models for collaborative projects and even in the
selling of results to clients. At the end of the project the intern will have a good understanding of how
to set up QSARs of good quality and a general comprehension of state of the science in silico

Knowledge of organic chemistry, ecotoxicology, QSAR modelling (and REACH regulations if possible)
are therefore preferred as well as rigorous analytical capabilities and a knowledge of English.
If you are interested please send us your CV together with a cover letter. You can also directly contact
us at

(1) Regulation (EC) No 1907/2006 of the European Parliament and of the Council of 18 December 2006 concerning the
Registration, Evaluation, Authorisation and Restriction of Chemicals (REACH), establishing a European Chemicals
(2) OECD Guideline for testing of chemicals, section 2. Effects on Biotic Systems.
(3) OECD (2004) Principles for the validation, for regulatory purposes, of (Quantitative) Structure Activity-Relationship
(4) iSafeRat® – in Silico Algorithms For Environmental Risk And Toxicity (2015)


Sous la réglementation européenne REACH(1), la toxicité aquatique est généralement mesurée en
procédant à des tests expérimentaux dont les méthodes suivent les lignes directrices de l’OCDE (section
2)(2). Aussi, de nombreuses données seront nécessaires pour répondre à la prochaine échéance REACH
2018 (i.e. concernant les substances en Phase-In avec un tonnage de 1-100 T/an). Cependant, ces tests
peuvent être longs et couteux ; et les laboratoires risquent de ne pas pouvoir suivre la quantité de
demandes. Afin d’aider l’industrie chimique à limiter l’expérimentation, KREATiS propose des
alternatives in silico aux tests en laboratoire. L’objectif de KREATiS est de fournir des études réalisées par
des modèles QSAR dont les résultats sont au moins aussi précis et fiables que de bonnes études en

KREATiS propose un sujet de stage de R&D de 6 mois. La mission consiste à développer des modèles
QSAR pouvant prédire des résultats expérimentaux en écotoxicologie pour des catégories de molécules non-couvertes par KREATiS pour le moment. Ces modèles doivent être développés selon les cinq principes de validation de l’OCDE (OCDE, 2004)(3). Ces modèles pourront alors être inclus dans la boite à outils, iSafeRat®(4), développée par KREATiS.
Une fois familiarisé avec le sujet et les obligations des lignes directrices pour les tests de toxicité (tests
OCDE 201, 202 et 203 ; respectivement sur algues, invertébrés et poissons), le stagiaire devra réaliser un
travail de collecte de données à partir des dossiers disséminés de l’ECHA (ou d’autres sources, si
nécessaire). Les données collectées seront ensuite validées et triées selon leur fiabilité. Le stagiaire
participera au développement des modèles QSAR dans le cadre de projets de recherche collaboratifs ;
il sera aussi impliqué dans la relation aux clients. A l’issue du projet, le stagiaire aura acquis une
compréhension aigüe de la méthodologie de développement de modèles QSAR de bonne qualité ;
et plus généralement une compréhension de l’état de l’art scientifique des techniques alternatives in

Des connaissances préalables en écotoxicologie, en chimie organique et dans la modélisation QSAR
sont donc nécessaires ainsi que de bonnes capacités d’analyse, d’organisation et de rigueur. Des
notions en réglementation, dont REACH, seront très appréciées. Des compétences linguistiques en
anglais sont préférables.

Si vous êtes intéressé(e), merci de nous envoyer votre candidature (CV et lettre de motivation) à
l’adresse suivante :

(1) Regulation (EC) No 1907/2006 of the European Parliament and of the Council of 18 December 2006 concerning the
Registration, Evaluation, Authorisation and Restriction of Chemicals (REACH), establishing a European Chemicals
(2) OECD Guideline for testing of chemicals, section 2. Effects on Biotic Systems.
(3) OECD (2004) Principles for the validation, for regulatory purposes, of (Quantitative) Structure Activity-Relationship
(4) iSafeRat® – in Silico Algorithms For Environmental Risk And Toxicity (2015)

Toxicologist position at KREATiS 

KREATiS is recruiting a recently graduated PhD in toxicology. The candidate will have a knowledge of regulatory studies (e.g. OECD 400 series) and preferably an understanding of skin sensitisation. Good written and oral skills in English are essential as well as a either a good knowledge of, or at least a willingness to learn, French. A prior knowledge of in silico methods is a plus.

The candidate must be a good team player, have data-mining skills, have a rigorous, quality driven mindset and a strong thirst for knowledge.

The selected candidate will receive a CDI (long term) contract and be directly implicated in research projects aiming to create high-accuracy QSARs for skin sensitisation and other toxicological parameters.

If you are interested, please send your CV to


KREATiS recrute actuellement un docteur en toxicologie, récemment diplômé. Le candidat doit être familiarisé avec les études réglementaires de toxicologie (ex. séries des études OCDE 400) et doit, idéalement, avoir une bonne compréhension de la sensibilisation cutanée. De bonnes compétences écrites et orales en anglais sont essentielles ainsi qu’en français ; ou à défaut, l’ambition d’apprendre. Des connaissances en méthodes in silico sont appréciées.

Le candidat doit pouvoir travailler en équipe et avoir des aptitudes à rechercher et évaluer des données. Pour cela, il devra faire preuve de rigueur et être méticuleux en plus d’avoir une forte soif de connaissance.

Le candidat sélectionné sera recruté sur la base d’un contrat à durée indéterminée (CDI). Il sera alors directement impliqué dans des projets de recherche axés sur la conception de modèles HA-QSAR en sensibilisation cutanée ainsi que sur d'autres paramètres toxicologiques.

Si vous êtes intéressé(e), merci d’envoyer votre CV à


Kreatis, Knowledge & research in environment and toxicology in silico - QSAR REACH alternative
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