The cosmetic industry
has recognized an increasing demand for environmentally
sustainable solutions due to the classification of certain commonly
used components as bioaccumulative and hazardous. The European Union
has implemented restrictions on the utilization of some components,
including silicones, which limit their concentration. The present
investigation intends to find new solutions for cosmetic formulations
by combining molecular dynamics simulations with an array of experimental
techniques to fully characterize silicone alternatives. The novelty
of the work relies on the addition of an organic deep eutectic solvent
and ester-based emollients in place of conventional silicones. These
formulations exhibit great stability when adding a 15% weight-to-weight
glycerol:lactic acid eutectic mixture, acting as both a solvent and
a thickener-like behavior. The novel esters were incorporated into
a cosmetic-based formulation and tested to comprehend their physicochemical
properties, stability, and molecular distribution. Widely used silicones
and commercial silicone alternatives were also tested for comparison
purposes. Based on our research findings, it has been determined that
the new emollients, specifically decyl heptanoate, decyl octanoate,
and decyl decanoate, conferred great stability and performance to
the tested formulations. The formulations comprising the novel esters
exhibit superior spreadability compared to those including silicones
and are comparable to formulations using commercially available alternatives.
The modeling techniques applied disclose the molecular features behind
the component’s distribution, helping to differentiate the
formulations where the key moleculesilicon or alternativehas
induced phase separation or not. This creates the opportunity to optimize
the entire production process by foreseeing the function of new esters
in a formulation.