Empirical Analysis Revealing Privileged Chemical Space of Cosmetic Preservatives

Storz, Michael P. and Holsten, Lea (2021) Empirical Analysis Revealing Privileged Chemical Space of Cosmetic Preservatives. Cosmetics, 8 (3). p. 80. ISSN 2079-9284

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Abstract

Most cosmetic products require preservation to prevent microbial contamination and to ensure consumer safety. Due to regulatory restrictions and rejection by consumers, preservative options have become limited and the development of novel solutions is needed. This search can be guided by knowledge about favorable chemical space for cosmetic preservatives. Therefore, we used preservatives allowed in the EU as training set and calculated various molecular properties. Empirical analysis revealed two separated areas of privileged chemical space with the net charge as distinctive property. The first area comprises the group of neutral and anionic preservatives and is characterized by low molecular size as well as limited hydrogen-bonding capacity, polarity, and flexibility. The second area includes cationic preservatives, which are rather diffusely distributed regarding molecular weight and hydrogen-bonding, however, all members share high flexibility. Both groups significantly differ from antibiotics, reflecting the specific requirement of cosmetic preservation. The molecular properties defining the privileged chemical space are easy to calculate, and thus, can provide guidance for the development of novel preservatives.

Item Type: Article
Subjects: Journal Eprints > Medical Science
Depositing User: Managing Editor
Date Deposited: 25 Nov 2022 04:59
Last Modified: 02 Jul 2024 13:00
URI: http://repository.journal4submission.com/id/eprint/321

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