1. Incorporation of Safety and Health Properties in Formulation of Fragrance Product
- Author
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Hoo, Zhi Jun, Chemmangattuvalappil, Nishanth G., and Hassim, Mimi H.
- Abstract
Nowadays, fragrance molecules have become a focal point in formulated products, aimed at attracting customers. However, there have been notable clinical cases involving allergies caused by these fragrance molecules in various products. Thus, the purpose of this study is to design a fragrance molecule that not only offers a pleasant and long-lasting scent but is also safe for users. A computer-aided molecular design (CAMD) model is employed to achieve this. The desirable attributes of fragrance molecules are identified and then translate these attributes into their corresponding properties. Machine learning is applied to develop prediction models for odor properties, while property prediction models are used to identify for other target properties. A CAMD model is developed using LINGO which encompasses the constraints and rules generated. Fuzzy optimization involved to address the multi-objective scenario. Upon the implementation of CAMD approach, the molecules generated all met the technical requirements. The molecules generated undergo safety and health assessment to eliminate the hazard fragrance molecule. Among these molecules, 2-methoxyethyl acetate emerges as the optimal fragrance molecule. It exhibits a higher diffusion coefficient and poses minimum hazards, ensuring both a pleasing fragrance and user safety.
- Published
- 2024
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