ToxStrategies provides advanced solutions for Chemical Grouping and Read-Across (RAx), essential techniques used for a variety of regulatory purposes including prioritizing toxicity profiles of large chemical inventories and efficiently addressing critical data gaps.
Our Core Offerings
Chemical Grouping is the process of categorizing compounds based on shared characteristics, such as physicochemical properties or structure, to organize large datasets for further data collection and assessment needs.
Read-Across (RAx) is a data gap filling technique. It leverages relevant data (e.g., toxicity) from a well-studied chemical (the source analogue) to predict properties for a similar, data-poor compound (the target).
Expertise and Methodology
We ensure the highest standards by employing internationally-recognized frameworks for the development and evaluation of RAx assessments, including the ECHA Read-Across Assessment Framework (RAAF) and OECD Guidance on Grouping of Chemicals.
Every analysis prepared by our scientists is fit-for-purpose, tailored specifically to the decision context, the target chemical’s chemistry, the endpoint(s) of interest, and the number and type of data gaps present.
Modern Analogue Identification
While traditional RAx relies on structural similarity as a starting point, ToxStrategies leverages novel, data-driven approaches that facilitate reproducible predictions and scale well for large numbers of chemicals. We can identify source analogues by evaluating multiple similarity contexts, including:
- Structural features (e.g., chemical fingerprints, scaffolds, or matched molecular pairs)
- Physicochemical properties
- Reactivity information (e.g., structural alerts)
- Metabolism (e.g., similarity in metabolites, transformation pathways
- Mechanistic similarity or bioactivity (e.g., leveraging data such as ToxCast assay hitcalls or transcriptomics).
Advanced Grouping and Category Assessment
We are recognized experts in both single-substance assessments (bottom-up approach) and the categorization of larger numbers of chemicals. Our scientists specialize in:
- Grouping chemicals into structural based categories using various clustering approaches.
- Refining these categories by leveraging mechanistic information generated from New Approach Methods (NAM) in vitro assays.
- Applying diverse strategies for data gap filling, including one-to-one, many-to-one, similarity weighted activity approaches.
Models & Programs
OECD QSAR Toolbox
EPA CompTox Chemicals Dashboard
EPA Generalised Read-Across (GenRA)
EPA Cheminformatics Modules
Derek Nexus
Biotransformer
EPA Chemical Transformation Simulator (CTS)
TEST
VEGA
Databases
ECHA REACH dissemination website
EPA Toxicity Values Database (ToxValDB)
EPA Toxicity Reference Database (ToxRefDB)
EPA in vitro database (in vitroDB)
Data Analysis & Visualization
R
Python
KNIME
Key Applications and Case Studies
ToxStrategies supports clients across various sectors by addressing critical data requirements. Our services include:
|
Application Area |
Specific Services Offered |
|
Regulatory & Compliance |
-Endpoint-specific support to fulfill data gaps for industrial chemicals such as justifications to satisfy REACH information requirements. -Support for Premanufacturing Notifications (PMN) under the Toxics -Substances Control Act (TSCA). -Deriving GHS classifications. -Evaluating hazards of groundwater metabolites or impurities associated with pesticide formulations. |
|
Product Safety |
-Supporting assessments for cosmetic ingredients -Supporting assessment for flavor and fragrance ingredients. |
|
Hazard Prioritization |
-Prioritization of large chemical inventories into pragmatic structure-based categories to facilitate in silico toxicity profiling. |
|
Category Application |
-Assigning chemicals into established regulatory categories e.g., ECHA Assessment of Regulatory Needs (ARN), EPA New Chemical Categories (NCC), EPA PFAS terminal categories) to facilitate category-specific RAx. |