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Main Authors: Bhattacharya, Sandip, da Silva, Vanessa, Kohlmann, Christina
Format: Preprint
Published: 2026
Subjects:
Online Access:https://arxiv.org/abs/2602.23887
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author Bhattacharya, Sandip
da Silva, Vanessa
Kohlmann, Christina
author_facet Bhattacharya, Sandip
da Silva, Vanessa
Kohlmann, Christina
contents 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.
format Preprint
id arxiv_https___arxiv_org_abs_2602_23887
institution arXiv
publishDate 2026
record_format arxiv
spellingShingle Uncovering sustainable personal care ingredient combinations using scientific modelling
Bhattacharya, Sandip
da Silva, Vanessa
Kohlmann, Christina
Chemical Physics
Artificial Intelligence
Applications
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.
title Uncovering sustainable personal care ingredient combinations using scientific modelling
topic Chemical Physics
Artificial Intelligence
Applications
url https://arxiv.org/abs/2602.23887