Personal care formulations often contain synthetic and non-biodegradable ingredients, such as silicone and mineral oils, which can offer a unique performance. However, due to regulations like the EU ban of Octamethylcyclotetrasiloxane (D4), Decamethyl-cyclopentasiloxane (D5), Dodecamethylcyclohexasiloxane (D6) already in effect for rinse off and for leave on cosmetics by June 2027 coupled with growing consumer awareness and expectations on sustainability, personal care brands face significant pressure to replace these synthetic ingredients with natural alternatives without compromising performance and cost. As a result, formulators are confronted with the challenge to find natural-based solutions within a short timeframe. In this study, we propose a pioneering approach that utilizes predicting modelling and simulation-based digital services to obtain natural-based ingredient combinations as recommendations to commonly used synthetic ingredients. We will demonstrate the effectiveness of our predictions through the application of these proposals in specific formulations. By offering a platform of digital services, it is aimed to empower formulators to explore good performing novel and environmentally friendly alternatives, ultimately driving a substantial and genuine transformation in the personal care industry.