Retrieve and curate toxicological data Retrieved cytotoxicity data for 24 metal oxide NPs from the S²NANO database, covering ATP and LDH assays on BEAS-2B and RAW 264.7 cell lines, with 15 physicochemical and structural descriptors. Enrich with 62 atomistic descriptors Calculated full-particle atomistic computational descriptors based on crystal structure information alone, using molecular mechanics to derive coordination numbers, energetics, force vectors, and surface properties for each NP. Build QNAR model on Isalos Analytics Used the Isalos Analytics Platform to develop a quantitative nanostructure-activity relationship model from the combined 77-descriptor feature space, systematically evaluating statistical significance of each descriptor. Identify key toxicity drivers Identified 7 statistically significant descriptors driving cytotoxicity: NP core size, hydrodynamic size, assay type, exposure dose, conduction band energy, metal atom coordination number, and average force vector surface normal component. Deploy and share through H2020 projects Published the model as a public web service and integrated it into the NanoSolveIT Integrated Approach to Testing and Assessment (IATA) framework, with data available through the NanoPharos database.
