QSAR stands for Quantitative Structure–Activity Relationship. It’s a computational modeling approach used in chemistry, toxicology, and regulatory science to predict the properties or biological activities of chemical compounds based on their molecular structure.
Why to use QSAR Toolbox ?
- Regulatory compliance: Under REACH (EU chemical regulation), companies must provide safety data for substances. QSAR predictions can serve as alternatives or complements to lab tests. Accepted by authorities like ECHA, OECD and FDA/EMA.
- Animal testing reduction: SAR is part of the “3Rs principle” (Replace, Reduce, Refine) — minimizing animal experiments by using predictive modeling.
- Cost and time savings: Running lab experiments (e.g., toxicological studies) is expensive and slow. QSAR Toolbox offers fast, inexpensive preliminary assessments.
- Early-stage screening: Useful in drug discovery or chemical development to filter out candidates with likely toxic or undesirable properties before investing in lab trials.
- Consistency and scalability: Once built, a QSAR model can process thousands of compounds automatically, ensuring standardized predictions.