Tox21 Study: Chemical Quality and Stability in High-Throughput Assays

The Tox21 10K chemical library contains more than 8,900 unique chemical entities. Analytical quality control testing was performed after 0 and 4 months of storage, and the library was screened across approximately 90 in vitro assays, generating over 120 million data points. Deborah K. Ngan published this dataset on figshare in April 2026.

Use Cases

• Predicting chemical quality grades based on structural features mentioned in the description
• Modeling chemical stability over time using QC grade changes from T0 to T4
• Correlating bioassay activity results with chemical purity and identity data
• Identifying structural features associated with poor-quality or unstable compounds

Strengths

• Includes over 8,900 unique chemical entities
• Generated from screening across approximately 90 in vitro assays
• Contains over 120 million data points from quantitative high-throughput screening
• Includes time-series data on chemical stability after 0 and 4 months of storage

Limitations

• Column-level documentation is absent; field semantics must be inferred after download
• Row count is unknown, which may limit suitability assessment

Provenance

Source

figshare

Collection Method

Analytical quality control testing and quantitative high-throughput screening (qHTS) of a chemical library.

Time Range

Data includes measurements at time zero (T0) and after 4 months (T4).

Freshness

Last updated 2026-04-09 18:35:30; freshness should be verified

Geography

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