In the field of drug formulation, water-soluble polymers including cellulose ethers are used as dispersion media to improve the water solubility of poorly water-soluble guest compounds. Cellulose nanofibers have a hydrophilicity and a surface capable of supporting guest molecules, so they are expected to have an effect of improving their water solubility. However, in general, it is difficult to predict the compatibility between a guest and a solid dispersion medium because many properties are involved. In this study, using statistical treatment, we constructed prediction models for the elution behavior of guests into water when they were combined with cellulose nanofibers. As a control, data for hydroxypropyl methylcellulose (HPMC), a common dispersion medium, was also obtained and compared. Cellulose nanofibers produced by TEMPO oxidation (TOCN) were used as a dispersion medium. A dispersion medium was mixed with a water-soluble organic solvent solution of a guest and the system was cast. The obtained pills were immersed in water for 24 h at 37°C, and the water solubility of the guest molecules (target variable) was quantified from the absorbance of the liquid phase. The properties of guests were collected by calculation, literature, and experiments and used as explanatory variables. A part of the collected data (70 samples) was used as training data to construct a prediction model of dissolution behavior using minimax concave penalty (MCP), and it was verified with test data. As a result, five explanatory variables were extracted for each of TOCN and HPMC, and three were common. The remaining two differences may explain the difference in water solubility enhancement mechanism between TOCN and HPMC. This work suggests that a combination of small-scale experimental data, data-scientific approaches, and chemical perspectives can discuss the compatibility of nanocellulose with compounds.

Statistical extraction of factors involved in improving the water solubility of poorly water-soluble compounds embedded in cellulose nanofibers

Where thousands of chemistry professionals meet to share ideas and advance scientific and technical knowledge. Spring 2023 abstracts, posters, and presentations will launch at the end of March.

ACS Spring 2023

The official archive and repository for all ACS Meetings & Expositions abstracts and select posters or presentations.