Chinese Journal of Chemical Engineering ›› 2021, Vol. 29 ›› Issue (3): 103-112.doi: 10.1016/j.cjche.2020.10.034

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A novel interfacial thermodynamic model for predicting solubility of nanoparticles coated by stabilizers

Kai Ge1, Yuanhui Ji1, Xiaohua Lu2   

  1. 1 Jiangsu Province Hi-Tech Key Laboratory for Biomedical Research, School of Chemistry and Chemical Engineering, Southeast University, Nanjing 211189, China;
    2 Key Laboratory of Material and Chemical Engineering, Nanjing Tech University, Nanjing 211816, China
  • Received:2020-08-26 Revised:2020-10-27 Online:2021-03-28 Published:2021-05-13
  • Contact: Yuanhui Ji
  • Supported by:
    This research received funding from the National Natural Science Foundation of China (21776046, 21978047), the Fundamental Research Funds for the Central Universities (2242020K40033), and the Six Talent Peaks Project in Jiangsu Province (XCL-079).

Abstract: To improve the stability of nanoparticles in aqueous solution, polymer or surfactant, etc. are often added in solutions during the preparation process of nanoparticles, which can induce new interfaces that influence the solubility of nanoparticles. In this work, a novel interfacial thermodynamic model for describing the Gibbs energy of the nanoparticles coated by stabilizers was proposed to predict the solubility of nanoparticles. Within the developed model, the activity coefficient of nano metal system was determined by Davies model and that of nano drug system by Perturbed-Chain Statistical Associating Fluid Theory (PC-SAFT). The Gibbs energy of the interface was established as a function of molecular parameters via the application for nano metal system. Furthermore, the model was further used to predict the solubility of nano drugs itraconazole, fenofibrate, and griseofulvin. It was found that the Gibbs energy of the interface plays an important role especially when the radius of nano metal is less than 40 nm, and the developed model can predict the solubility of nano drug with high accuracy in comparison with the experimental data as well as predict the changing trend of solubility of nano drugs that increases as the particle size decreases. Meanwhile, the stabilization mechanism of stabilizers on nano drugs was studied which provided theoretical guidance for the selection of polymer or surfactant stabilizer. These findings showed that the developed model can provide a reliable prediction of the solubility of nanoparticles and help to comprehend the stabilization mechanism of the stabilizers on nano drugs with different particle sizes, which is expected to provide important information for the design of nano drugs formulations.

Key words: Nanoparticles, Solubility, Gibbs energy of the interface, PC-SAFT, Molecular parameters