Computer-aided design of insect-repellent formulation with inherent safety assessment

Insect repellents are one of the most effective ways to prevent the spread of diseases such as dengue, malaria, and yellow fever. However, most insect repellents contain ingredients that pose a significant risk to consumers. Therefore, this research aims to design a safer and less harmful insect-repellent formulation based on the formulated product design methodology. Computer-aided molecular design (CAMD) methodology was employed to design an insect-repellent solvent that exhibits minimum safety and health risks. The safety and health hazards of all the selected ingredients were then assessed using an inherent safety and health index known as the Product Ingredient Safety and Health Index (PISHI). As a result, the proposed insect-repellent formulation with minimum safety and health risks may consist of picaridin, 1,5-pentanediol, and linalool. This research contributed to an inherently safer formulation design, where the identification and elimination of hazardous ingredients has been done at the early design stage. The safer and less harmful ingredients used in the insect-repellent formulation may reduce the significant risk to consumers.