Assessing the safety of thermal mineral water for cosmetic applications: an integrated approach using physicochemical, cheminformatics, and bioinformatics techniques

Thermal and mineral waters represent a complex multifunctional natural resource that has been used for various purposes throughout human history. The physico-chemical characterization of thermal and mineral waters is a comprehensive process that integrates knowledge and practice from different scientific fields. When used in direct contact with human skin, whether for bathing or for use in topical products, a toxicological analysis of thermal and mineral waters must also be performed. This work is an example of a multidisciplinary approach to investigate the safety of concrete thermal and mineral water from the Pannonian Basin for use in cosmetics. A detailed physicochemical characterization was performed together with the subsequent safety assessment of the final cosmetic product, coupled with cheminformatics and bioinformatics tools used to predict physicochemical properties, pharmacokinetics, determination of descriptors to assess bioactive potential and evaluation of possible biological pathways and interactions. The results show that the tested thermal and mineral water is a promising resource for use in cosmetic products that can help maintain skin integrity and improve its condition. The toxicological evaluation showed that the tested water is acceptable as an ingredient in a face cream for adults, excluding pregnant and breastfeeding women. The results are discussed in detail and guidance and comments on outstanding issues are provided.