Quantitative Mode-of-Action Analysis for 59 Organophosphate Flame Retardants

59 structurally diverse organophosphate flame retardants (OPFRs) were selected from 68 registered compounds for model training. The dataset, authored by Ze Zhang and last updated in April 2026, contains a quantitative mode-of-action framework integrating structural attributes and mechanistic insights to predict toxicity thresholds. It enables direct comparison of model-derived thresholds, such as 27.84 μg/mL for EHDPP, with human exposure data.

Use Cases

• Predicting mitochondrial dysfunction toxicity thresholds for OPFRs based on structural determinants like benzene ring count and substituent type.
• Training quantitative structure-activity relationship (QSAR) models using the 59 representative compounds with an average pairwise similarity of 0.51.
• Comparing potential health risks of OPFRs by relating model-derived threshold doses to human exposure levels.
• Validating mechanistic toxicity pathways for environmental pollutants using the described tiered experimental events.

Strengths

• Includes 59 representative compounds selected from 68 registered OPFRs for structural diversity.
• Model identifies primary structural determinants with quantified contributions: benzene ring count (55.34%) and substituent type (39.14%).
• Provides experimentally validated, model-derived threshold doses for specific OPFRs, such as 27.84 μg/mL for EHDPP.
• Dataset is small (128.5 KB), facilitating quick download and initial inspection.

Limitations

• Row count and column-level documentation are unknown; field semantics must be inferred after download.
• The dataset's scope is limited to 59 OPFRs, which may not cover all emerging analogues.
• Description metadata is limited; actual data quality and completeness require manual inspection.

Provenance

Source

figshare

Collection Method

Data likely originates from computational modeling and experimental validation of structure-activity relationships.

Time Range

Temporal coverage is not specified in the input.

Freshness

Last updated 2026-04-20 06:04:48; freshness should be verified.

Geography

Spatial coverage is not specified in the input.