News + Events

The Research Institute for Fragrance Materials, Inc. (RIFM) has announced the publication of a groundbreaking study that advances a signature-based method for grouping chemicals, enhancing non-animal safety assessment and broader chemical evaluation applications. The research, published in Computational Toxicology and available at https://doi.org/10.1016/j.comtox.2025.100391, presents a transparent, reproducible system that encodes chemical structural features into standardized signature trees to create structure–activity groups (SAGs).

Developed by RIFM scientists in collaboration with academic researchers from the independent Expert Panel for Fragrance Safety, the method captures key sub-structural features, Indicator Phrases (IPs), to cluster chemicals with shared properties. Building on RIFM’s read-across legacy, this method formalizes thousands of chemical comparisons, enhancing accuracy, transparency, and objectivity.

“This innovation strengthens how RIFM evaluates chemicals,” said Jake Muldoon, PhD, RIFM Senior Associate Scientist for Chemistry and study lead author. “Because the approach is grounded in chemical structure and intrinsic hazard, not risk or exposure, it provides a robust foundation for hazard-based read-across. It supports non-animal safety assessment and facilitates predictive toxicology, read-across, chemical prioritization, and data-driven analysis for thousands of substances.”

RIFM has applied the method to more than 6,000 fragrance-producing and other chemicals used by the fragrance industry, demonstrating its versatility in identifying structural and functional relationships. The adaptable signature trees enable the integration of features beyond fragrance materials, supporting a scalable framework for future scientific advancements. These chemical signatures are being incorporated into the RIFM Database to enhance accessibility for RIFM members and database subscribers.

Key benefits of the SAG approach include:

• Consistent and accurate chemical grouping
• Greater transparency and reproducibility for scientists, regulators, and stakeholders
• Streamlined read-across to fill data gaps
• Support for predictive and protective toxicology, and machine-learning applications
• Expandable design to incorporate emerging scientific knowledge

RIFM’s next step is to automate the system in its chemical database, linking SAGs to toxicological data for faster, more accessible, and widely applicable use.

“This framework modernizes how chemicals are assessed and understood,” said Anne Marie Api, PhD, Fellow ATS, RIFM President and study co-author. “It connects structural science, informatics, and predictive analysis to support safety, innovation, and regulatory decision-making.”

RIFM provides open access to all published fragrance material safety assessments via FragranceMaterialSafetyResource.elsevier.com.

Watch: How Smarter Ingredient Grouping Helps Keep Fragranced Products Safe