Toxic potential of Poly-hexamethylene biguanide hydrochloride (PHMB): A DFT, AIM and NCI analysis study with solvent effects

Abstract

In the current study, the toxic material Poly-hexamethylene biguanide hydrochloride (PHMB) has been characterized by UV–Visible and infrared spectroscopy in different solvent environments. The nature of the molecular interactions between solvent molecules and PHMB via hydrogen bonds has been investigated using the Atoms in Molecules (AIM) and non-covalent reduced density gradient (NC-RDG) analyses. Intermolecular interactions are further supported by the Natural Bond Orbital (NBO) analysis, which was carried out to provide information about the delocalization of charge and energy density of the atoms. The OH···Cl and NH···Cl hydrogen bond types of interaction in solvent complexes have indicated weak hydrogen bonds. Moreover, we studied the endocrine disrupting potential of PHMB by using VirtualToxLab technology.