ENDPOINTS IN PIPELINE

Physico-chemical properties

- Log Kow: extension of applicability domain

- 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)  

Ecotoxicity endpoints

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

- 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

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