The QSPR-THESAURUS: the online platform of the CADASTER project

Area of Science:

• Environmental Science
• Computational Chemistry
• Toxicology

Background:

• REACH regulations necessitate robust hazard and risk assessment for chemical compounds.
• In silico methods offer efficient alternatives for evaluating chemical safety.
• The CADASTER project focused on four key chemical classes: PBDEs, PFCs, (benzo)triazoles, and musks/fragrances.

Purpose of the Study:

• To exemplify REACH-related hazard assessments using in silico techniques.
• To establish and present the QSPR-THESAURUS website as a central platform for these activities.
• To demonstrate the utility of the website in supporting environmental risk assessment.

Main Methods:

• Development and application of Quantitative Structure-Property Relationship (QSPR) models.
• Utilizing the QSPR-THESAURUS website for model management (upload, storage, creation, application).
• Integration of hazard assessment tools and experimental design features within the website.

Main Results:

• Successful establishment of the QSPR-THESAURUS website as a functional online platform.
• Demonstration of in silico hazard assessment capabilities for the targeted chemical classes.
• Showcasing the website's features for model management and integration with other tools.

Conclusions:

• The QSPR-THESAURUS website effectively supports in silico hazard and risk assessment for regulatory purposes.
• The project successfully exemplified the application of advanced computational techniques for chemical safety evaluation.
• The platform provides essential tools for model development, application, and integration, contributing to environmental risk assessment.