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