24 ANALYTICAL AND LABORATORY EQUIPMENT
Ranking environmental chemicals
Computer-based ‘early warning system’ developed for potentially dangerous substances.
Un « système d’avertissement précoce » informatique développé pour des substances potentiellement dangereuses.
Computergestütztes „Frühwarnsystem“ für potentiell gefährliche Substanzen entwickelt.
H
ow dangerous are environmental
chemicals and what is their effect on human health? In a project funded by the Austrian Science Fund FWF, the pharmacist Daniela Schuster is currently developing a computer- based ‘early warning system’ for potentially dangerous substances.
Many of these synthetic products leave traces in our bodies and are known to have an impact on our immune system, hormonal balance or cardio-vascular system. Within the context of the European Union’s REACH programme and the US National Toxicity Programme, chemicals are systematically screened for their potentially harmful impact.
Pharmacist Daniela Schuster - based at University of Innsbruck - is developing methods designed to improve the efficiency and precision of these tests.
Effects and side-effects In order to investigate the action mechanisms in chemicals, Schuster developed so-called pharmacophore-based computer models. She uses 3D models to simulate where and how substances come in contact with the human body and what side effects they may have.
“Computer-based predictions about the potential toxicity of chemicals are extremely valuable for further tests in the lab or in humans.
“Based on these predictions we can assess which chemicals are most likely to have a biological effect and prioritise them for testing,” explains Schuster.
Together with her team and international partners, Schuster is developing a screening platform based on the principle of the ‘pharmacophore model’ in an ongoing FWF project. Te individually built models are cross-checked against databases that list environmental chemicals.
Te screening enables the scientists to identify potentially toxic ‘candidates’. Te researchers then procure those chemicals on the list with particularly high production volumes and with which human beings come into direct contact so as to conduct further testing.
“We already have some very interesting results,” reports Schuster from the ongoing project. “It has been shown, for instance, that parabens impede oestrogen degradation. Tis
means they could foster the growth of oestrogen-dependent tumours,” explains the scientist. Parabens are preservatives often used in cosmetics, but additionally in food. “We have also discovered some vanillin derivatives that can increase the oestrogen level,” Schuster adds.
Tis type of flavouring substance is found in chewing gum, for instance. According to Schuster, the first tests of the pilot study showed that some food colourings also had the potential to influence the oestrogen level.
Prediction platform Te computer-based early warning system developed by the researchers from Innsbruck has the advantage of enabling experts to work in a more targeted manner and perform more tests.
Apart from the early warning system for potentially dangerous substances, the system will also be able to list compounds that have turned out to be harmless.
“We use an exclusion procedure, which means we can wave the harmless ones through quite quickly. Tat is an advantage of the computer model in combination with the lab tests,” emphasises Schuster.
Above all, the method is an important tool for the future so as to enable additional predictions to be made. Te screening platform the team developed and the case studies generated on this basis are to lay the foundations for further systematic studies.
For more information, visit
www.uibk.ac.at or
www.fwf.ac.at
www.scientistlive.com
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