Endpoints in pipeline

Physico-chemical properties

- Log Kow: extension of applicability domain and development of another model based on machine learning (iSafeRat® ALPS)

- Solubility: extension of applicability domain

- Vapour Pressure: extension of applicability domain

Environmental properties

- Bioconcentration factor: BCF method based on the relationship between Critical Body Burden, Ecotoxicity, Bioconcentration and metabolism (extension of applicability domain)  
- Biodegradability (guideline OECD 301)

Ecotoxicity endpoints

KREATiS is continuously retrieving data to develop new in silico models and to improve the applicability domain of existing ones in ecotoxicology. 


Among others, here are the currently on-going tasks: 

- update of the acute and chonic toxicity to fish, daphnids and algae for non-polar narcotic compounds (i.e. MechoA 1.1) taking into account main categories of colorants such as anthraquinones, sulfonates, azo and nitro compounds

- update of the acute and chonic toxicity to fish, daphnids and algae for polar narcotic compounds (i.e. MechoA 1.2) taking into account anilines

- update of the acute and chronic toxicity to fish, daphnids and algae for reactive compounds (i.e. MechoA 3.1 and 3.2) like aldehydes, epoxides and acrylates

- new model of the chronic toxicity to fish, daphnids and algae for carboxylic acids (i.e. MechoA 5.2)

Human Health Endpoints

KREATiS is currently working on development of new in silico models to predict these following endpoints in toxicology:

  • Sensitisation MIE key event 1, with or without metabolic activation
  • Dermal absorption

Endocrine Disruption Potential

KREATiS is currently working on development of new in silico models to predict these following endpoints :

- Molecular Dynamics

- Further development of ED SAR and SESAME-3D as a part of an NC3Rs project.

 

 

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