Naproxen Solubility in Polymers – Solubility Parameters

This dataset contains Hansen solubility parameter (HSP) calculations evaluating the compatibility of naproxen with a selection of pharmaceutically relevant polymers. Polymers are represented as a set of chemical subunits (fragmentation by functional groups / substituents), and Hansen solubility parameters (δD, δP, δH) for each subunit were estimated using the Yamamoto molecular-break (Y-MB) method. Naproxen solubility parameters were determined independently using the Y-MB and the Van Krevelen (VK) methods.
The dataset includes the computed solubility parameters for naproxen (both methods), the subunit and their average solubility parameters for each polymer, the computed Hansen distances (Ra) between naproxen and each polymer subunit, and 3D visualisations of the HSP spheres (naproxen-centred spheres with a radius of 10 used as the solubility cutoff).
Method. Polymers were decomposed into functional substituent fragments, and SMILES strings for each subunit were generated manually to ensure accurate chemical representation. 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).