Fragrances have been used throughout history to give the human body, animals, and food an agreeable scent. Ancient texts show the use of perfumes in some of the earliest human civilizations. In fact, the world’s, historically secured, very first chemist is a woman called Tapputi. She was a perfume-maker who lived around 1200BC.
Any natural or synthetic substance or substances that are used solely to give an odor to a cosmetic product is called a fragrance. Fragrance products are found in perfumes and aftershaves, but also in laundry detergents and carpet fresheners etc.
Fragrance products must be regulated, and for example in US, they are regulated under the Federal Food, Drug, and Cosmetic Act (FD&Act). This, as in some cases, fragrance products may contain haptens, prehaptens, and prohaptens which may lead to skin sensitization and contact dermatitis. It is therefore important to identify and prohibit the presence of any of such species in a fragrance product.
The advantages using computers is definitly highlighted within this field, as since 2013 there has been a ban on all animal testing in the cosmetics industry and it is forbidden to sell animal tested cosmetics in all EU. Neither individual ingredients nor finished products may be tested on animals and the ban also includes imported cosmetics from countries outside of EU. The ban regards both cosmetics and hygiene products, including many scented products used in daily life and at work, for example soap, schampoo and toast paste.
At Wendelsbergs beräkningskemi, we have long experience of working with fragrance molecules that may undergo degradation when exposed to air. The use of computational experiments adds knowledge and understanding as to why the molecules degrade, what products that form and to what extent, as well as how to prevent the degradation process.