DIAMONDS predicts the harmfulness and effectiveness of chemical substances

28 Nov 2016

DIAMONDS is a tool that intelligently predicts the harmfulness and effectiveness of chemical substances. Companies seeking to develop new chemicals can use it to determine at an early stage whether their chosen route to the product is the right one. This helps them save on their development costs while at the same time accelerating the time-to-market. TNO has developed the tool and recently expanded it with biological (gene-expresssion) profiles from in vivo and in vitro testing of hundreds of chemicals and with Codessa PRO.

The chemical industry is continuously developing new substances and production technologies. Examples include renewable raw materials, by-products and smart materials. On the one hand, manufacturers have to take account of the correct functionality, while on the other, they must ensure an acceptable level of risk in terms of health and safety. Moreover, European law requires that the hazards associated with already existing substances have to be identified as quickly as possible. It is expected that some substances will be banned in the future because of their harmfulness, despite their economic benefits. The TNO tool DIAMONDS offers a solution.

Existing substances

Perhaps you are on the lookout for new substances, for example as an alternative to existing chemical compounds that have been deemed harmful to people or to the environment. Or it could be that you are looking for entirely new applications, or are in the process of introducing substances to the market, whose harmful effects are not yet entirely clear. Maybe you are aiming to produce existing substances based on new raw materials, but which could result in new intermediate substances that are harmful to health. Having an idea of the harmfulness at an early stage will enable you to make the right decisions. DIAMONDS helps you predict the harmfulness of new and existing substances alike.

Quicker evaluations

The DIAMONDS tool makes it possible to evaluate more quickly the safety and effectiveness of the substances in which you are interested. This will allow you to achieve your market position in relation to existing substances, or indeed to the development of a ‘marketable’ product with new substances, more quickly and at less cost. This applies to a wide range of substances – industrial substances, cosmetics, medication, domestic ingredients, agro-chemicals, or food additives.

Avoiding tests on animals

DIAMONDS uses information that is available worldwide on thousands of substances that have been toxicologically researched and on the mechanisms that lead to harmful effects. The method can be used to investigate toxicological effects and make them transparent. The approach, which is more accurate and less costly than the usual tests on animals, makes it possible to verify predictions using simple testing methods. As a result, predictions can be biologically substantiated while expensive tests on animals can be avoided.

Calculating the effectiveness of a chemical substance

DIAMONDS has recently been expanded with Codessa PRO as a measure for structural information. With Codessa PRO information in DIAMONDS, it is possible to show quantitative relationships between chemical structure, activity, and the characteristics of chemical substances. It means that the effectiveness (suitability for a particular application) of a chemical substance can be calculated.

Principle Component Analysis of six sets of polymer compounds. The points, distributed in a space comprising dozens of molecular descriptors of Codessa PRO, show a clear trend towards better-performing polymers (top-right) whose determinant underlying descriptors can be identified.

Mechanistic insight

The biological response information with which DIAMONDS has been expanded concerns the gene expression profiles induced by several hundred substances in in vivo and in vitro testing. These form an important source of information about the mechanisms that form the basis for the various types of harmful effects that have been observed. This helps strengthen predictions based on in silico models and on in vitro tests.

Network screenshot van gen-expressie profielen van stoffen in vivo. Het laat de mate van gelijkheid zien tussen profielen voor stoffen bij verschillende doses. Zo laat dit netwerk de gelijkheid van de gen-expressie van een stof (blauw vierkant) met die van andere stof-dosis combinaties zien (rode cirkels), tegen minder gelijke stof-dosis combinatie gen-expressies (niet gekleurde knopen).

Could DIAMONDS be useful for your company?

Would you like to know more about DIAMONDS or are you curious to learn how the tool could benefit your business? If so, please contact TNO.

See also

Sustainable Chemical Industry: new materials, bio-aromatics, electrification

TNO helps the chemical industry to innovate by enabling businesses to reduce costs and get new products to the market faster. Businesses looking for new products or production processes turn to TNO for... Read more

Risk Analysis for Products In Development (RAPID)

RAPID investigates the quality and safety of chemical substances, food ingredients/products, drugs and nanoparticles. Traditionally, research at RAPID has taken place within (inter)national legislative... Read more


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