Artificial intelligence can detect the toxicity of chemicals

Swedish scientists have developed a method that uses artificial intelligence (AI) to identify toxic chemicals based solely on knowledge of their molecular structure. The application of the technology will help understand and control an increasing number of chemicals used, many of which are toxic, reducing the need for animal testing.

From household products to industry, chemicals are ubiquitous. Because circulation is a natural process, they find their way into water and ecosystems, where they can cause serious damage to the environment and human health.

Despite numerous regulations and animal testing to determine chemical safety, the negative effects persist. In the European Union alone, more than two million animals are used every year to comply with various chemical regulations.

Swedish researchers from Chalmers University of Technology (CTH) and the University of Gothenburg have developed an AI method that improves the identification of toxic chemicals based solely on knowledge of molecular structure. The application of artificial intelligence is fast and cost-effective, they emphasize. It can identify toxicity in the early stages of chemical development, reducing the need for animal testing, the study authors claim.

There are more than 100,000 chemicals on the market

“Our method can predict whether a substance is toxic or not based on its chemical structure. It has been developed and refined by analyzing large data sets of laboratory tests performed in the past. The method is therefore trained to make accurate assessments of previously untested chemicals,” says researcher Mikael Gustavsson.

According to Professor Erik Kristiansson, there are currently more than 100,000 chemicals on the market, but only a small proportion have well-described toxicity to humans or the environment.

“It is not practically possible to assess the toxicity of all these chemicals using conventional methods, including animal testing. Here we see that our method can offer a new alternative,” he emphasized.

Scientists believe that the method could be very useful for environmental impact assessments, as well as for authorities and companies using or developing new chemicals. That’s why their AI program is open and available to the public through the Trident service.

ChatGPT for chemicals

Computer tools for finding toxic chemicals already exist, but their applicability and accuracy are very limited. In their studies ‘Transformers enable accurate prediction of acute and chronic chemical toxicity in aquatic organisms’, published in the journal Science Advances, researchers compared the AI ​​method they developed with three of the most commonly used computer tools. The results show that the AI ​​method is more accurate and applicable.

“Our results show that AI-based methods are already on par with conventional computational approaches, and as the amount of available data continues to increase, we expect AI methods to improve further,” said Kristiansson.

Artificial intelligence systems will largely replace laboratory tests

Researchers estimate that artificial intelligence systems could largely replace laboratory testing, reducing both the number of animal tests and testing costs.

As the name of the research suggests, the method is based on transformers. It is a deep learning AI model originally developed for language processing. ChatGPT is an example of such an application.

The model also proved to be very effective at extracting information from chemical structures. Transformers can better identify properties in molecular structures that cause toxicity than was previously possible.

Post views: 1