Development of High Accuracy QSAR models in aquatic ecotoxicology

L'Isle d'Abeau, France (approx. 20 km from Lyon)

High Accuracy QSAR development for Acute Inhalation Toxicity.

L'Isle d'Abeau, France (approx. 20 km from Lyon)

High Accuracy QSAR modeling for log KOW

L'Isle d'Abeau, France

Development of HA QSAR models to predict irritation and corrosive potential of chemicals

L'Isle d'Abeau, France (approx. 20 km from Lyon)

Toxicology QSAR and PBK modeller

L'Isle d'Abeau, France (approx. 20 km from Lyon)

Molecular Modelling Expert

L'Isle d'Abeau, France (approx. 20 km from Lyon)

Assistance for developing predictive models in ecotoxicology

L'Isle d'Abeau, France (approx. 20 km from Lyon)

Aide au développement de modèles prédictifs en écotoxicologie

L'Isle d'Abeau, France (approx. 20 km from Lyon)

Model developer for QSARs in physico-chemistry

L'Isle d'Abeau, France (approx. 20 km from Lyon)

Model developer for QSARs in toxicology

L'Isle d'Abeau, France (approx. 20 km from Lyon)

Stagiaire informaticien

L'Isle d'Abeau, France (approx. 20 km from Lyon)

Stagiaire informaticien

L'Isle d'Abeau, France (approx. 20 km from Lyon)

Toxicologist - reprotoxicity and toxicokinetics modeller

L'Isle d'Abeau, France (approx. 20 km from Lyon)

Model developer for QSARs in ecotoxicology

L'Isle d'Abeau, France (approx. 20 km from Lyon) (adaptated wit
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Scope: Under the REACH regulation aquatic ecotoxicity is generally measured using experimental methods following OECD guidelines (section 2) . However, these tests can be long and expensive to perform. To help the chemical industry to limit experimentation, KREATiS offers in silico alternatives to experimentation in step with the 3Rs principles (Replace – Reduce – Refine). The aim of KREATiS is to provide in silico models which are as accurate and reliable as good laboratory studies.

Mission: Help to develop QSAR models which could be used to predict experimental ecotoxicological results for compounds potentially reactive. These models have to be developed according to the five OECD principles (OECD, 2004) . The models will be included within iSafeRat® , the software being developed by KREATiS. Another part of the subject will be dedicated to study the relationship between the concept of Critical Body Burden (CBB)  with the toxic mechanism of action (MechoA) as defined by Bauer et al. (2018)(6). The aim of this work will be to provide a predictive tool to estimate the MechoA-specific BioConcentration Factor (BCF).

Work execution: 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 techniques.

Skills required


If you are interested by this job offer, please send your resume and cover letter to contact@kreatis.eu

 

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Scope: Under European regulations linked to chemicals (Cosmetic regulation, REACH, biocidal
Regulation) the acute toxicity of fragrances and volatile substances have been tested in order to demonstrate if the risk is acceptable for the workers and the consumers. Experimental tests are generally performed in the rats using methods following OECD guideline 436 or 403 where lethal concentration that killed 50% of the animals is calculated to determine the acute toxicity by inhalation of the substance. Besides the acute inhalation toxicity, information on respiratory tract irritation (RTI) can be retrieved from observations in the animals. According to the 3Rs (Replace – Reduce – Refine), KREATiS offers alternatives to animal experimentation by providing in silico models (e.g. QSAR models) which are as accurate and reliable as good laboratory studies.

Mission: Develop High-Accuracy Quantitative Structure-Activity Relationship models (HA-QSAR models) for acute toxicity by inhalation in mammals. Moreover, information on RTI, if available, can be collected to be used afterwards in R&D project including eye and skin irritation as the mechanism of action is similar.

Work execution: The intern will have to examine if toxicity predictions can be based on thermodynamicprinciples (Mackay et al., 2009) . According to the authors, toxicity to aquatic organisms or for inhalation conditions will follow a thermodynamic equilibrium where the fugacity of a substance is used to normalise toxicity. This project will be an opportunity to work on Acute Inhalation Toxicity for gases and highly volatile substances, as required in Annex VII/VIII of REACH for substances where the route of exposure by inhalation is the most relevant in humans.

The model developed will have to be statistically validated and should satisfy the five OECD  principles for model validation (OECD, 2004) . Criteria of high accuracy and reliability will be checked, and the applicability domain will be verified to fit at least for substances with a mechanism of action of non-polar narcotic substances (Bauer et al., 2018) . Once validated, the model will implement iSafeRat® , the software being developed by KREATiS.

After obtaining a sufficiently high level of understanding of the subject and guidelines, the intern will collect data from well-respected databases, validate, sort and record the collected data.
Skills required:


If you are interested by this job offer, please send your resume and cover letter to contact@kreatis.eu

 

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Under the REACH regulation aquatic ecotoxicity and physicochemical properties are generally measured using experimental methods following OECD guidelines. 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 models which are as accurate and reliable as good laboratory studies.


Over the last years, KREATiS has been developing QSAR models in order to predict the n-octanol/water partition coefficient (aka KOW), the water solubility and the acute aquatic toxicity of nitrogen-containing and oxygenated compounds. However, the specific electronic features (electronic interactions or delocalisations) present in some of these compounds currently limits the applicability domain of these models. We would like to overcome these limitations by taking into account these specific features so as to cover a much broader range of compounds (such as pesticides, surfactants, pharmaceuticals etc.). Quality of data used to develop the model will define the precision in predictions. Therefore, a rigorous validation of the data will be essential before the model development as well as a good understanding of the quantum chemistry is expected.


KREATiS is offering an R&D theme for an internship of 6 months. The mission is to help extend existing QSAR model for log KOW which could be used to predict experimental results for complex compounds that KREATiS cannot cover right now. These models have to be developed according to the five OECD principles for the validation of QSARs (OECD, 2004). The models will be included within iSafeRat®, the toolbox developed by KREATiS.

If you are interested please send us your CV together with a cover letter to contact@kreatis.eu and pascal.bicherel@kreatis.eu.

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Scope: Under the REACH regulation of chemical substances (cosmetic regulation, biocides regulation, etc.)  skin and eye irritation/corrosion of chemical substances are generally evaluated using in vivo (under justification only) or in vitro experimental methods following OECD guidelines (section 2). However, these tests can be long and expensive to perform, and in most cases, it is necessary to perform a battery of tests to conclude. To help the chemical industry to limit experimentation, KREATiS offers in silico methods as an alternative to experimentation in agreement with the 3Rs (Replace – Reduce – Refine). The aim of KREATiS is to provide in silico models which are as accurate and reliable as good laboratory studies.


Mission: Help to develop QSAR models which could be used to predict hazards in toxicology, such as, skin and eye irritation/corrosion of organic compounds. These models are developed according to the five OECD principles (OECD, 2004) . The completed models will be included within iSafeRat® , a software developed by KREATiS.

As an intern: After getting acquainted with the subject and guideline obligations for the skin and eye irritation/corrosion tests (OECD guidelines 404, 405, 431, 439, 437 and 492), you will collect data on studies following the mentioned guidelines (from ECHA disseminated dossiers and other sources) and validate
and sort the studies according to reliability. The best quality data will then be used for QSAR model development. At the end of the project the intern will have a good understanding of how to validate input data for in silico model development, will have learned how to set up QSARs of good quality and will have a general comprehension of alternative methods, such as, in silico techniques.

Skills required:


If you are interested by this job offer, please send your resume and cover letter to contact@kreatis.eu

 

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Position summary:

KREATiS is currently looking for a toxicologist to join its team to assist with client-oriented QSAR services proposed currently using off-the-shelf QSAR tools to predict the toxicity of substances to human health. From a 3Rs perspective, the predictions from these models are expected to replace their equivalent laboratory study results. Therefore, the candidate will be trained to use different existing QSAR tools, interpret reliability in predictions, prepare prediction reports and conclude on toxicological hazard classification. The candidate is also expected to explore and to use existing tools for PBK modelling which can help to advance various research activities at KREATiS as well as to meet client requests in this field.

Job requirements:


If you are interested by this job offer, please send your resume and cover letter to contact@kreatis.eu
Please mention the following reference: ‘QSAR/2018/TOX-CDI’

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Context: KREATiS is a small-sized 100% R&D private company dedicated to developing in silico models to predict the physico-chemical and (eco)toxicological properties of chemicals with high-accuracy to replace laboratory experimentation as much as possible. The models we develop are high-accuracy (Q)SARs and are included in our iSafeRat® Toolbox. KREATiS currently aims to develop a high-accuracy screening model to predict endocrine disruption properties of chemicals with high certainty. One part of this screening will be a 3D-modelling aspect. So, we are looking for a 3D molecular modelling expert to help us develop this model.

Mission:

a)           Identify, test and compare existing tools and models to screen for endocrine receptors docking ability and use them to identify key dimensions responsible for receptor-binding.

b)           Eventually, to modify or create new models using 3D-modelling tools to obtain a high-accuracy screening tool for endocrine disruptors. You will be assisted in this mission by our chemist specialised in mechanisms of toxic action.

c)           There will be several steps in this work: literature search, dataset compilation and experimental data validation, 3D modelling, refining the model to reach high-accuracy prediction of endocrine disruption, validation of the model, comparison with other existing models and finally preparation of Standard Operating Procedures.

d)           Additional missions will be assigned over time to the employee, for example, modelling interactions between molecules in solid state to quantify differences in melting point temperature between compounds, communication with clients and writing prediction reports, presentation of our research in congresses etc.

The applicant must have

• a good understanding and experience with one or several 3D-modelling tools to perform molecular docking, conformational analysis, etc.

• a PhD degree in computational chemistry/biology or equivalent, with strong focus on molecular modelling.

• good communication skills in English. A good working knowledge of French is also highly desirable.

Preference will be given to candidates who have recently completed their PhD degree. Candidates will be asked to provide a proof of their PhD completion during the selection process.

The candidate should be motivated to work in a team.

If you are interested, please send us your CV together with a covering letter. You can also directly contact us at contact@kreatis.eu mentioning the following reference ‘KTS/2019/3D-CDI’

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Assistance for developing predictive models in ecotoxicology

Scope: Under the REACH regulation (1) aquatic ecotoxicity is generally measured using experimental methods following OECD guidelines (section 2) (2). However, these tests can be time-consuming and expensive to perform. To help the chemical industry limit experimentation in vertebrates according to the 3Rs principles (Replace – Reduce – Refine), KREATiS develops in silico alternatives to animal testing. The aim of KREATiS is to provide predictions from validated in silico models (3) which are as accurate as reliable laboratory studies.

Work execution: This internship aims to bring help for the developing of predictive models in ecotoxicology performed by KREATiS team. After getting acquainted with the subject, the intern will collect data in ecotoxicology and physicochemistry and will assess the reliability of the studies according to regulatory norms (OECD guidelines and Klimisch score system). Then, the data will be integrated into the internal database of the company. The intern will participate in (Q)SAR models development and statistical validation in order to implement them in iSafeRat® software. Finally, the intern will take part in an R&D internal project dedicated to exploring the predictability of a novel modelling strategy to predict endocrine disruption effects on aquatic organisms, notably fish.

 

Missions:
- data mining and reliability assessment of physicochemical and aquatic ecotoxicological data;

- internal database management;

- predictive model development in ecotoxicology (QSAR models training and statistical validation);

- bibliographic search for data about endocrine disruption effects of chemicals to fish.

Skills and knowledge required: Organic Chem, Statistics, Database, REACH, English, Ecotoxicology


If you are interested, please send CV together with a cover letter to pascal.bicherel@kreatis.eu.

 

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Contexte : Dans le cadre de 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). Cependant, ces tests peuvent s’avérer longs et couteux. Afin d’aider l’industrie chimique à limiter l’expérimentation chez les vertébrés selon le principe des 3R (Remplacer – Réduire – Raffiner, KREATiS propose des méthodes in silico qui sont des alternatives aux tests en laboratoire menés chez les animaux. L’objectif de KREATiS est de fournir des prédictions générées par des modèles QSAR validés(3) dont les résultats sont au moins aussi précis que ceux issus d’études en laboratoire validées comme fiables.

Description : Ce stage-métier consiste à assister le travail de développement des modèles prédictifs en écotoxicologie mené par l’équipe de KREATiS. Une fois familiarisé avec le sujet, vous serez amené à collecter des données d’écotoxicologie et de physicochimie et à en évaluer leur fiabilité selon les normes réglementaires d’expertise (lignes directrices OCDE et système de score Klimisch). Ensuite, ces données seront intégrées dans une base de données interne à la société selon des critères bien définis. Vous participerez au développement de modèles (Q)SAR et à leur validation statistique en vue de leur intégration dans le logiciel iSafeRat®(4). Enfin, vous prendrez également part à un projet de recherche interne ayant pour objectif d’étudier l’application d’une nouvelle approche de modélisation pour prédire les effets de perturbation endocrinienne sur les organismes aquatiques, notamment les poissons.

Missions :
- recherche et évaluation de données de physicochimie et d’écotoxicologie aquatique ;

- gestion d’une base de données interne ;

- développement de modèles prédictifs en écotoxicologie (entrainement de modèles QSAR et participation à la validation statistique) ;

- recherche bibliographique de données sur les effets de perturbations endocriniennes des substances chimiques sur le poisson.

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

 

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Internship type: R&D internship
Duration: 1 to 3 months
Studies level: L3 or greater

Scope:
Under the REACH regulation (1) physico-chemical properties, such as octanol-water partition coefficient, water solubility or vapour pressure, are generally measured using experimental methods following OECD guidelines (section 1) (2). However, these tests can be time-consuming and expensive to perform. To help the chemical industry determine the properties of their substances more easily and accurately, KREATiS develops in silico alternatives to experimental testing. The aim of KREATiS is to provide predictions from validated in silico models (3) which are as accurate as reliable laboratory studies.

Work execution:
This internship aims to bring help for the development of predictive models in physico-chemistry performed by KREATiS team. After getting acquainted with the subject, the intern will collect data in physico-chemistry and will assess the reliability of the studies according to regulatory norms (OECD guidelines and Klimisch score system). Then, the data will be integrated into the internal database of the company. The intern will participate in the addition of new domains in our existing QSAR models and be involved in the development and statistical validation in order to implement them in iSafeRat® software (4). Finally, depending on the problems encountered, the intern may take part in some 3D modelling studies to assess how stereo-electronic parameters impact physico-chemical properties.

Missions:
- data mining and reliability assessment of physico-chemical data;
- internal database management;
- predictive model development in physico-chemistry (QSAR models training and statistical validation);
- optional: 3D-modelling to calculate stereo-electronic parameters.

Skills and knowledge required:


If you are interested, please send CV together with a cover letter to franklin.bauer@kreatis.eu.

 

(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 Agency.
(2) OECD Guideline for testing of chemicals, section 1. Physical-Chemical properties.
(3) OECD (2004) Principles for the validation, for regulatory purposes, of (Quantitative) Structure Activity-Relationship Models
(4) iSafeRat® – in Silico Algorithms For Environmental Risk And Toxicity (2019)

 

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Under the REACH regulation of chemical substances (cosmetic regulation, biocides regulation, etc) (1) skin and eye irritation/corrosion of chemical substances are generally evaluated using in vivo (under justification only) or in vitro experimental methods following OECD guidelines (section 2)(2). However, these tests can be long and expensive to perform, and in most cases, it is necessary to perform a battery of tests to conclude. To help the chemical industry to limit experimentation, KREATiS offers in silico methods as an alternative to experimentation in agreement with the 3Rs principles (Replace – Reduce – Refine). The aim of KREATiS is to provide in silico models which are as accurate and reliable as good laboratory studies.

In this context, 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 hazards in toxicology, such as, skin irritation/corrosion of organic compounds. These models are developed according to the five OECD principles (3). The completed models will be included within iSafeRat® (4), a software developed by KREATiS.

After getting acquainted with the subject and guideline obligations for the skin irritation/corrosion tests (OECD guidelines 404, 431, 439), the intern will: collect data on studies following the mentioned guidelines (from ECHA disseminated dossiers and other sources), validate and sort the studies according to reliability. The best quality data will then be used for QSAR model development.

At the end of the project the intern will have a good understanding of how to validate input data for in silico model development, will have learned how to set up QSARs of good quality and will have a general comprehension of alternative methods, such as, in silico techniques.
Knowledge of organic chemistry, toxicology, 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 melanie.delannoy@kreatis.eu.

References:
(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 Agency.
(2) OECD Guideline for testing of chemicals 404, 431, 439.
(3) OECD (2004) Principles for the validation, for regulatory purposes, of (Quantitative) Structure Activity-Relationship Models
(4) iSafeRat® – in Silico Algorithms For Environmental Risk And Toxicity (2018)

 

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Compartimentage du code d’un logiciel de chimie pour la vente de modules séparés et intégration de ces modules à diverses plateformes.

 

Type de stage : stage de programmation logiciel
Date de début : à partir de janvier 2021
Durée : 6 à 8 mois

Lieu : aux bureaux de KREATiS et/ou en télétravail

Niveau d’études : Master 2 / Bac+5

Contexte

KREATiS est une entreprise développant des modèles de prédiction in silico pour les propriétés des substances chimiques, telles que le coefficient de partage octanol-eau, la solubilité dans l’eau ou la toxicité sur les poissons. L’ensemble de ces modèles est regroupé sous la marque déposée iSafeRat®. Depuis octobre 2019, KREATiS a développé iSafeRat® Desktop, son propre logiciel intégrant l’ensemble de ces modèles, afin de fournir à ses clients un moyen de faire fonctionner les modèles de KREATiS eux-mêmes rapidement avec une interface simple d’utilisation. Ce logiciel a été développé en C++ à l’aide de Qt.

Description du stage

Aujourd’hui, KREATiS souhaite élargir sa proposition de services de plusieurs manières :

Vous aurez donc pour mission de réorganiser le code du logiciel afin de le séparer en modules 100% indépendants, tous raccrochés à une base commune qui y fait appel. Une fois cette mission effectuée, il faudra ensuite rendre ce logiciel et ses modules appelables par lignes de commande afin de pouvoir les ajouter facilement comme extensions à d’autres plateformes. Le stagiaire devra également gérer l’intégration des modules à ces plateformes en assurant la compatibilité. Les 3 plateformes visées sont décrites ci-dessous :

Il sera peut-être demandé au stagiaire de mettre également en place un système de déploiement en production automatique afin que les mises à jour du logiciel iSafeRat® Desktop soient automatiquement transmises à toutes les plateformes qui l’utilisent.

Vous serez épaulés dans ce stage par un docteur en chimie (maître de stage) et un étudiant en école informatique, en contrat étudiant à KREATiS depuis 2017, qui sont les deux développeurs du logiciel iSafeRat® Desktop depuis sa création.

Connaissances et compétences recherchées

 

Si vous êtes intéressé(e), merci de nous envoyer votre candidature (CV et lettre de motivation) à l’adresse suivante : franklin.bauer@kreatis.eu et en indiquant la référence K2101DESKTOP_ADAPT dans le titre de votre e-mail.

 

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Refonte du site web de KREATiS, de son sous-site iSafeRat® Online, et de son intranet.

 

Type de stage : stage de programmation site web
Date de début : à partir de janvier 2021
Durée : 6 à 8 mois

Lieu : aux bureaux de KREATiS et/ou en télétravail

Niveau d’études : Master 2 / Bac+5

Contexte

KREATiS est une entreprise développant des modèles de prédiction in silico pour les propriétés des substances chimiques, telles que le coefficient de partage octanol-eau, la solubilité dans l’eau ou la toxicité sur les poissons. L’ensemble de ces modèles est regroupé sous la marque déposée iSafeRat®. KREATiS a été fondée en 2014 et a un site informatif qui date de cette même année, et qui a été mis à jour régulièrement depuis, codé en PHP par un prestataire extérieur. Un espace intranet est rattaché au site avec plusieurs fonctionnalités, liées au site ou non. Depuis décembre 2017, KREATiS a mis en place un sous-site iSafeRat® Online, l’ensemble de ses modèles, afin de fournir à ses clients un moyen de faire fonctionner les modèles de KREATiS eux-mêmes rapidement avec une interface simple d’utilisation. Ce sous-site est accessible uniquement aux personnes qui créent un compte, il contient une interface pour faire fonctionner les modèles de prédiction (par appel d’une API) avec une liste de substances sauvegardée pour chaque membre, un espace de gestion du compte, une zone de téléchargement du logiciel iSafeRat® Desktop.

Site de KREATiS : https://www.kreatis.eu/ et le sous-site iSafeRat® Online : https://isaferat.kreatis.eu/

Description du stage

Aujourd’hui, KREATiS souhaite refondre ses sites web pour les coder en interne, de manière plus organisée que ce n’est le cas aujourd’hui, afin de :

Ce sont ces missions qui seront confiées au stagiaire sélectionné, qui aura la responsabilité de choisir les méthodes appropriées pour obtenir les bons résultats.

Vous serez épaulés dans ce stage par un docteur en chimie (maître de stage) et un étudiant en école informatique, en contrat étudiant à KREATiS depuis 2017, qui sont les deux développeurs du sous-site iSafeRat® Online et du logiciel iSafeRat® Desktop depuis leur création.

 

Connaissances et compétences recherchées

 

Si vous êtes intéressé(e), merci de nous envoyer votre candidature (CV et lettre de motivation) à l’adresse suivante : franklin.bauer@kreatis.eu et en indiquant la référence K2103REFONTE_SITE dans le titre de votre e-mail.

 

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The offer

KREATiS is looking for a recently qualified PhD or equivalent in the field of toxicology with a background in mammalian reprotoxicity and toxicokinetics modelling.

What is KREATiS?

KREATiS, is a unique, privately owned, in silico modelling R&D company. It is recognised as one of the most interesting start-ups in its field, in silico toxicology, as testified by the very recent challenge organised by Hello Tomorrow for Bayer Crop Science in which we came first out of 124 proposals.

What gets us out of bed in the mornings is our common desire to understand the mechanistic interactions between chemical and biological matrices and thence to quantify the impact on human health and the environment.

It is an equal opportunities based company majority owned by a woman and a man while all company employees are shareholders.

 We are based in a splendid green suburban environment situated between gastronomic Lyon and mountainous Grenoble just three hours away from the Mediterranean sea and 2 hours by train from Paris within easy reach of major Western European countries (Switzerland, Germany and Italy puts our office).

Your profile

We have recruited some of the brightest young talent around in their field and we want to keep the pace. If you have a capacity for original and even abstract thought, you enjoy the challenge of solving complex problems and you are autonomous but enjoy working in team then this could be the job for you.

Must haves:

First, you need to share our raison d’être above. If you’re motivated by the search for scientific truth  and have a penchant for in silico technology, you have come to the right place.

Secondly, you must have a passion and a proven background in reprotoxicity and have an understanding of toxicokinetics and have used or created PBK software.

Thirdly, you’ll need to have a good grasp of the English language and good communication skills.

Nice to haves:

French is not a must but it would help and you should at least be willing to learn it.

An added bonus would be a knowledge of programming languages.   

Does it feel like the job was made for you?

Please send your CV to Dr Carole Charmeau, Managing Director KREATiS SAS at carole.charmeau@kreatis.eu

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In conventional agriculture, plant protection products (PPP) are authorized to regulate pests and parasites impacts and optimize yields. The use of these control products is supervised and regulated by the Marketing Authorizations issued by ANSES, in France, and controlled by EFSA across the European Union. The regulation notably provides for verifying the environmental impact of PPPs, in particular on aquatic ecosystems. Aquatic toxicity is generally assessed by performing experimental tests following methods proposed by OECD guidelines (section 2). However, these tests can be time consuming and expensive. In order to help the chemical industry to limit animal experimentation according to the 3R principle (Replace - Reduce - Refine), KREATiS offers in silico methods which are alternatives to laboratory tests. The goal of KREATiS is to develop validated predictive models at least as accurate as experimental tests considered as reliable.

Description:

This project aims to investigate aquatic toxicity (acute & chronic) of chemicals used as pesticides (like fongicides) in crop protection. The three environmental trophic levels of interest will be:

In a first time, you will collect ecotox and physchem data. You will be in charge of the reliability assessment of these data following the OECD guidelines and the Klimisch score. These data will be collected within an internal database. Then, you will develop (Q)SAR predictive models by correlating aquatic toxicity and some structural properties. Finally, you will have to perform the statistical validation of the models prior to implementation in iSafeRat® desktop software.

During this project, you will work in a field of applied research to answer client requests from chemical & phytopharmaceutical industries.

Missions:

  1. data search & assessment of physchem and aquatic toxicology studies
  2. database management
  3. understanding of toxic mechanisms of action (MechoA) of pesticides (i.e. fongicides)
  4. development of predictive models in ecotoxicology & statistical validation

Knowledge & skills:

If you are interested by this job offer, please send your resume and cover letter to pascal.bicherel@kreatis.eu

 

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