QSAR (Quantitative Structure-Activity Relationship) models are regression or classification models that can be used to predict physicochemical, toxicological and environmental destination properties of substances.
These models establish mathematical relationships between the chemical structure of a compound and its biological effects or physicochemical properties, allowing the prediction of the behavior of substances without the need for experimental trials.
Data generated by QSAR models have applications in chemical sectors (REACH, biocides, cosmetics, plant protection products) or for screening substance properties.
Our QSAR Services
Property Prediction
- Physicochemical properties prediction
- Toxicological parameters
- Environmental destination properties
- Pharmaceutical impurity screening
Read-Across and Categorization
- Identification of structural analogs
- Development of robust chemical categories
- Preparation of justification reports for authorities
- Compliance documentation
