Computational Methods as Part of Scientific Research in Cosmetic Sciences—Are We Using the Opportunity?

In the field of the cosmetic industry, significant efforts are made to develop methods that are not only cost effective and time effective but are also environmentally friendly and cruelty free. Cosmetic tests using in vivo animal models are currently banned in the European Union. To fulfil regulatory requirements, new approach methodologies (NAMs) are implemented, and thereupon, in silico techniques have constantly acquired significance. This review aimed to show the general picture of the available computational methods and approaches, give some examples of their applications, present capabilities and limitations, and propose the way forward. The general information about in silico modelling and examples of its usage in the context of cosmetics and its legal regulation are presented. The review is divided with a focus on three endpoints of interest: (1) safety assessment, (2) exposure assessment, and (3) formulation characterization. With this comprehensive analysis, we try to answer the question as to whether we are using the opportunity.