TY  - JOUR 
AU  - Huerta Sainz, Sergio de la
AU  - Diez Cabanes, Valentin
AU  - Gutiérrez Vega, Alberto
AU  - Martel Martín, Sonia
AU  - Fernández Pampín, Natalia
AU  - Rumbo Lorenzo, Carlos
AU  - Marcos Villa, Pedro A.
AU  - Bol Arreba, Alfredo
AU  - Marson, Domenico
AU  - Laurini, Erik
AU  - Aparicio Martínez, Santiago
PY  - 2026
SN  - 2468-1113
UR  - https://hdl.handle.net/10259/11987
AB  - Essential-oil nanocapsules are bio-based antimicrobial formulations central to agri-food sustainability, yet their human and environmental hazard as formulated products cannot be assessed by conventional molecular QSAR, which ignores controlled...
LA  - eng
PB  - Elsevier
KW  - Essential oil nanocapsules
KW  - Systems toxicology
KW  - Integrated hazard prediction
KW  - Korsmeyer Peppas release kinetics
KW  - Safe and sustainable by design
KW  - Human and environmental health
KW  - Esencias y aceites esenciales
KW  - Essences and essential oils
KW  - Química
KW  - Chemistry
TI  - A three-tier in silico toxicology framework for formulated essential-oil nanocapsules: integrating molecular hazard, release kinetics and nano-bioavailability for safe-and-sustainable-by-design assessment
DO  - 10.1016/J.COMTOX.2026.100440
T2  - Computational Toxicology
VL  - 39
M2  - 100440
ER  -