Publicly-accessible QSAR software tools developed by the Joint Research Centre

Area of Science:

• Computational toxicology
• Cheminformatics
• Regulatory science

Background:

• Reliable computer-based estimation methods are crucial for regulatory chemical assessment.
• The European Chemicals Bureau (ECB) developed user-friendly, free software tools to meet this need.

Purpose of the Study:

• To provide an overview of four key software tools developed by the ECB.
• To explain the functionalities and applicability of each tool for regulatory purposes.

Main Methods:

• Toxtree: Utilizes decision tree approaches for predicting toxicological hazards and modes of action.
• Toxmatch: Enables chemical similarity assessment, aiding in category formation and read-across.
• DART (Decision Analysis by Ranking Techniques): Implements Multi-criteria Decision Making methods for ranking chemical concerns.
• JRC QSAR Model Database: A web-based inventory of (Quantitative) Structure-Activity Relationship ((Q)SAR) models.

Main Results:

• The presented tools offer diverse functionalities supporting initial hazard assessments, chemical comparisons, and ranking of toxicological and environmental concerns.
• The JRC QSAR Model Database facilitates the identification of suitable (Q)SAR models for regulatory reviews.

Conclusions:

• These freely available software tools enhance the availability and reliability of computer-based estimation methods for chemical regulation.
• The tools empower industry and regulatory authorities with advanced computational approaches for chemical safety evaluation.