iSafeRat®: HA-QSARs studies for REACH endpoints

ENDPOINTS:

  • Physico-chemical properties
  • Environmental properties
  • Ecotoxicity endpoints
  • Human Health Endpoints
  • Endocrine Disruption Potential

Physico-chemical properties

- Log Kow: extension of applicability domain (juin 2021)

- Solubility: extension of applicability domain (juin 2021)

- Vapour Pressure: extension of applicability domain (juin 2021)

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Environmental properties

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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 (summer 2021)

- 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 (second half of 2021)

- 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 (April and summer 2021)

- new model of the chronic toxicity to fish, daphnids and algae for Natural Complex Substances(i.e. essential oils) (MechoA 5.2) (second half of 2021)

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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

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Endocrine Disruption Potential

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

- Molecular Dynamics – expected later 2021

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