Naproxen Solubility in Polymers – Solubility Parameters

Polymer subunit HSP values were computed using the Y-MB method, while naproxen was evaluated using both Y-MB and VK approaches; the latter applied Fedors group contributions yielding a molar volume of ~250.6 cm³/mol (Fedors groups: Ph: 1, 1,2-Ph: 1, O: 1, CH₃: 2, CH(COOH): 1, COOH: 1). Hansen distances were calculated from the difference between naproxen’s and each polymer subunit’s solubility parameters using the standard Hansen distance equation, and compatibility was assessed using an Ra cut-off of 10 based on experimental solubility results and literature.

Naproxen-centred HSP spheres were plotted in 3D (Ro = 10) to visualise overlap between drug and polymer coordinates. Data. The dataset contains: (1) CSV file of naproxen SMILES with HSP values from Y-MB and VK methods, polymers and their subunits with manually constructed SMILES with HSP values from Y-MB method; (2) Hansen distance values comparing naproxen to each polymer subunit, with a cut-off at Ra ≤ 10.

Accompanying PNG files include 3D visualisations of naproxen-centred HSP spheres and all polymer coordinates (averaged subunits).