Hazard identification of nanomaterials: In silico unraveling of descriptors for cytotoxicity and genotoxicity

Hazard identification and safety assessment of the huge variety nanomaterials (NMs), calls for robust validated toxicity screening tests in combination with cheminformatics approaches to identify factors that can drive toxicity. Cytotoxicity genotoxicity seventeen JRC repository NMs, derived from titanium dioxide, zinc oxide, silver silica, were tested vitro using human lung alveolar epithelial cells A549. was assessed AlamarBlue (AB) colony forming efficiency (CFE) assays, by enzyme-linked version comet assay. Nanoparticle tracking analysis (NTA) used measure size NMs stock cell culture medium at different time points. Categorization ranking cytotoxic genotoxic potential performed (EU-NanoREG2 project approach). Descriptors prediction identified quantitative structure-activity relationship (QSAR) analysis. Our results showed ZnO (NM-110 NM-111), Ag (NM-300K NM-302) cytotoxic, while TiO2 SiO2 non-cytotoxic. Regarding genotoxicity, NM-100, NM-110, NM-203 NM-300K categorized as positive. Cheminformatics modeling electron properties overall chemical reactivity important descriptors potential, HOMO-LUMO energy parameter, ionization pristine NMs´ presence surface coating descriptor induction DNA oxidized base lesions.