Qualitative and quantitative structure-property relationships (QSPR) analysis of multicomponent potential bioglasses

The results of a qualitative and Quantitative Structure-Property Relationships (QSPR) analysis of multicomponent potential bioglasses of composition (2-y) SiO2·1Na2O·1.1CaO·yP2O5·xZnO (x=0, 0.16, 0.35, 0.78 and y=0.10, 0.20, 0.36) are presented. Quantitative models are obtained by means of structural descriptors derived by molecular dynamics (MD) simulations and experimental data measured for density, thermal analysis, 29Si and 31P MAS NMR, and chemical durability in water. Analysis of the crystal species obtained upon glass crystallisation helped in the rationalisation of the structural role of the different components. Finally, glass surface characterization with SEM/TEM/XRD after soaking in acellular simulated body fluid (SBF) demonstrated the in-vitro bioactivity of the newly obtained 1.80SiO2·1Na2O·1.1Ca·0.20P2O5·0.16ZnO (HP5Z5) glass, corresponding to x=0.16, and y=0.20.