RiskAOP ZFL-CCCP qAOP Data and Code

RiskAOP ZFL-CCCP qAOP Data and Code provides experimental data and a reproducible R workflow for time-resolved quantitative adverse outcome pathway (qAOP) analysis of mitochondrial uncoupling in zebrafish liver (ZFL) cells. CCCP was used as the reference chemical. Data for DNP, DTB, FOSA, PCP, and TCC are included for a partial external-chemical challenge using the available intermediate key events. The deposited record contains the versioned ZIP archive and its SHA-256 checksum. The archive includes: • Deidentified source workbooks containing concentration-, time-, key-event-, and replicate-level measurements• Analysis-ready long-format data, condition-level summaries, control groups, data-availability inventories, and missingness information• All 155 temporally admissible qAOP configurations, constrained so that upstream key-event times are not later than downstream key-event times• The complete R analysis workflow, pipeline configuration, automated tests, and an renv lockfile recording the R package environment• Piecewise structural equation model coefficients, path metrics, configuration-level metrics, and model objects• Nested leave-one-positive-concentration-out validation results and held-out predictions• Dose-only and dose-adjusted comparator analyses• Measurement-bootstrap configuration-stability results based on 1,000 iterations• Random cross-key-event pairing sensitivity results, including the complete configuration-level result matrices• Frozen partial external-chemical challenge predictions and performance metrics• Analysis figures and their machine-readable source tables• A Quarto/R technical-report source file• Session information, file inventories, analysis logs, provenance records, and SHA-256 checksums• Metadata, citation information, documentation, and license files The PSEM observation unit is the concentration condition, with 10 condition-level observations per CCCP growth-time model. Replicate wells and flasks quantify within-condition measurement variability and do not increase the effective model sample size. Different key events and exposure times were generally measured on separate plates or cell populations and were not treated as biologically paired or longitudinal observations. Measurement dates are retained as provenance only and are not used as model predictors, pairing variables, or experimental blocks. Random cross-key-event replicate pairing is included only as a descriptive sensitivity analysis and does not create additional biological observations. The external-chemical analysis evaluates the available intermediate key events only. KE1521/growth and transferability of the complete qAOP were not tested. This resource is intended to support transparent evaluation, reproduction, and reuse of fragmented and asynchronous new approach methodology data. It is not presented as a final regulatory prediction model. Data, model objects, figures, results, metadata, and documentation are licensed under Creative Commons Attribution 4.0 International (CC BY 4.0). R source code is licensed under the MIT License.