Researchers designingnext-gen hair dyes

Researchers design the next-gen hair dyes

10:13 AM, 22nd January 2018
Researchers designing the next-gen hair dyes
Tova Williams, an NC State PhD student, does research relevant to the 75 percent of American women who colour their hair and the stylists who apply dyes. Williams received a National Science Foundation Graduate Research Fellowship to study principles of sustainable hair colour design.

RALEIGH, US: North Carolina State University researchers have created the largest publicly available chemical database of hair dye substances as a resource for developing a new generation of hair colour products that are safer for consumers, stylists and the environment.

The online hair dye substance database contains detailed information about the structure and properties of 313 substances in current and past commercial hair dyes. Using computer-based classification – what’s known as cheminformatics – researchers grouped the dyes into clusters with similar structures and properties. The results revealed some surprises and promising new avenues for research.

The study appears in ACS Sustainable Chemistry and Engineering.

“The database can definitely help drive design, not just of hair dyes but of other types of dyes, using the same approach,” said Tova Williams, NC State doctoral student and lead author of a journal article about the research.

Coloring hair is a multibillion-dollar global business that’s growing rapidly. Hair dyes are divided into three basic types, depending on how long they last. Temporary dyes, which coat the hair surface, wash out with one or two shampoos. Semi-permanent dyes last a bit longer – through six to eight washings.

About 80 percent of commercial hair dyes on the market, however, is permanent, created through the chemical process of oxidation. When permanent hair dye is applied, it’s initially colourless. Tiny precursor molecules slip inside the core of hair fibres, where they “join hands” to form larger molecules and impart colour, Williams said. Permanent hair colour resists washing out because it’s inside the hair shaft and chemically bonded.

Researchers can use the database to help identify dyes that are less likely to cause allergic reactions or increase cancer risk. Safety is a key concern for consumers because hair colour sits on the scalp, as well as for stylists who work with dye products repeatedly over time.

“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. This can lead to the development of dyes that have better properties and are more sustainable,” Williams said.

Cheminformatics can expedite the research and development process, making it possible to analyze and compare the properties of hundreds of substances in the database – a feat that wouldn’t be possible otherwise, said co-author Denis Fourches, assistant professor of chemistry at NC State.

“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,” Fourches said. “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.”

While creating the database, researchers found an intriguing group of dyes that didn’t fit into established categories: a subcluster of semi-permanent dyes that seemed to have properties similar to the precursors in permanent dyes.

In fact, there’s a whole tray of these dyes in NC State’s Max Weaver Dye Library, a collection of thousands of dye and fabric samples that the Eastman Chemical Company donated to the university, says co-author Harold Freeman, professor of dye chemistry at NC State.

“One of the things that jumped out at us was the potential to connect this study with the dye library, with its 100,000 unique dyes,” Freeman said. “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.

“There’s so much potential now to use this group of dyes waiting in the wings to help us with a design of hair dyes that will be not only effective but safe.”

Researchers also considered the environmental impact of dyes. They linked the hair dye database with the US Environmental Protection Agency’s internal chemistry dashboard. Co-author Antony John Williams works at the EPA’s National Center for Computational Toxicology in Research Triangle Park, North Carolina.

“Now that we’ve released the database into the public domain, other modellers are already interested in this group of hair dyes, which is a step toward designing new substances that are more sustainable and greener – less toxic. They’re calculating new types of properties that we aren’t even thinking about right now, which is very exciting,” Fourches added

 © North Carolina State University

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