Clustering a Chemical Inventory for Safety Assessment of Fragrance Ingredients: Identifying Read-Across Analogs to Address Data Gaps
Research Institute for Fragrance Materials · University of Tennessee at Knoxville · +1 more institution
Abstract
A valuable approach to chemical safety assessment is the use of read-across chemicals to provide safety data to support the assessment of structurally similar chemicals. An inventory of over 6000 discrete organic chemicals used as fragrance materials in consumer products has been clustered into chemical class-based groups for efficient search of read-across sources. We developed a robust, tiered system for chemical classification based on (1) organic functional group, (2) structural similarity and reactivity features of the hydrocarbon skeletons, (3) predicted or experimentally verified Phase I and Phase II metabolism, and (4) expert pruning to consider these variables in the context of specific toxicity end…
Citation impact
- FWCI
- 34.69
- Percentile
- 100%
- References
- 47
Authors
7- MDM. DateCorresponding
Research Institute for Fragrance Materials
- DODevin O’Brien
Research Institute for Fragrance Materials, University of Tennessee at Knoxville, University of Pennsylvania
- DBD. Botelho
Research Institute for Fragrance Materials, University of Tennessee at Knoxville, University of Pennsylvania
- TST.W. Schultz
University of Tennessee at Knoxville
- DLD.C. Liebler
Topics & keywords
- Context (archaeology)
- Hierarchical clustering
- Cluster analysis
- Similarity (geometry)
- Pruning
- Data mining
- Tree (set theory)
- Computer science