In silico toxicity, ecotoxicity and economic viability studies of polymeric nanocomposite containing hydroxyethyl cellulose, montmorillonite and bioglass for bone regeneration

This work aims to develop sustainable nanobiomaterials, for example, polymeric nanocomposite containing hydroxyethyl cellulose, montmorillonite, and bioglass (HEC@nMMT/nBV-nMgO), using in situ polymerization for applications in bone regeneration, investigating aspects of the scale-up of the production process, conducting in silico studies, and assessing ecotoxicity. In silico tests were carried out using online toxicity prediction models (e.g., pKCSM and Pro-Tox II). Meanwhile, ecotoxicity tests were conducted on Artemia salina and on the seed growth of Lactuca sativa L. . Additionally, economic tests were performed using an integrative approach, evaluating production costs based on a bone cement production plant (three systems). The prediction results considered HEC@nMMT/nBV-nMgO with a high percentage (> 70%) for nephrotoxicity, cardiotoxicity, immunotoxicity, BBB permeability, and activation of molecular events (TTR and NADHOX), where the predictions in rats of the acute (LD 50 of 2.489 (log mol kg -1 )) and chronic (LOAEL of 2.845 (log kg_bw -1 day -1 )) toxicity tests were considered safe. The ecotoxicity tests of HEC@nMMT/nBV-nMgO showed low mortality in A. salina (IC 50 of 1638 μg mL -1 ) and stood out for integrating the properties of its constituents, suggesting potential application as a soil conditioner and multifunctional source of nutrients. Regarding the economic feasibility results, system one of the HEC@nMMT/nBV-nMgO bone cement was considered economically viable (22.40 kg day -1 ) with a 2-year return on investment, attributed to greater benefits relative to costs. Therefore, it was possible to develop, investigate, and analyze HEC@nMMT/nBV-nMgO as a material for use in the area of bone regeneration.