Researchers have designed the largest publicly available chemical database of hair dye substances. It has been created to help develop new formulations of hair colour products that are less likely to cause allergic reactions or increase cancer risk.
The paper describing the creation of this database was published online in the journal American Chemical Society: Sustainable Chemistry and Engineering (Dec. 22, 2017).
The online Hair Dye Substance Database contains information about the structure and properties of 313 substances included in current and past commercial hair dyes. Using computer-based classification or chemical informatics (cheminformatics), researchers organized the dyes into clusters with similar structures and properties.
“Using computer modelling allows us to make predictions about which substances in the database would be likely to cause skin sensitization or that might have a greater likelihood of health risks,” said study co-author Tova N. Williams, doctoral candidate in the fiber and polymer science program at North Carolina State University (NC State) in Raleigh, N.C., in a press release. “This can lead to development of dyes that have better properties and are more sustainable.”
PhD student Tova N. Williams received a National Science Foundation Graduate Research Fellowship to study the principles of sustainable hair colour design. Photo by NC State.
While designing the database, researchers discovered a group of semi-permanent dyes that did not fit established categories. These dyes seemed to have properties similar to the precursors in permanent dyes.
A sample of these dyes are part of the Max A. Weaver Dye Library, a collection of almost 100,000 dye and fabric samples at NC State.
“By modifying the structure of key compounds in the dye library, we expect to design novel dye precursors that are environmentally benign, put them into hair and then transform them into colours to take advantage of the unique parent structures,” said study co-author Harold S. Freeman, PhD, the Ciba-Geigy Professor of Dyestuff Chemistry at NC State. “There is so much potential now to use this group of dyes waiting in the wings to help us with the design of hair dyes that will be not only effective but safe.”
According to the researchers, cheminformatics streamlined the development process, making it possible to analyze and compare the properties of hundreds of substances in the database, a feat that would not have been possible otherwise.
“If you had to do this work with the hair dyes in a lab, it would take several years of work and several million dollars,” said study co-author Denis Fourches, PhD, assistant professor of chemistry at NC State. “With more than 300 substances, it would be very challenging without computer modelling, which provides a transparent and reproducible way to characterize and classify dyes.”