How a Computer Can Help Us Recognize Harmful Ingredients

BY Špela Hvastja, Anja Bubik, PhD

Did you ever ask yourself, if any of the ingredients in PCCPs is in any way related to health or environmental hazards?

It is very important to us, the consumers, to know if a chemical in our cosmetics products  can be potentially dangerous to humans or the environment. In today’s fast-developing world with many different chemicals in our products, it is urgent to know about their properties and how safe they actually are.

What is QSAR?

Computational (or in silico) toxicology is a rapidly developing discipline in modern science for toxicity assessment of various chemicals with the help of computers. With other words, it is a principle of toxicity evaluation that uses computational methods to analyze, simulate, visualize, and predict how harmful a chemical can be [1]. It helps with a better understanding and the best possible approaches to experiments in a laboratory with less required animal testing, fewer expenses for certain analises on top of being faster. One very widespread and useful approach is QSARQuantitative Structure – Activity Relationship, a computational modeling method for studying and identifying relationships between structural properties of chemical compounds and their properties [1], [2]. Easily said, using the QSAR approach you can estimate a potential toxic hazard of the molecule based on its chemical structure.

This method can be used for predicting the physiochemical, biological and environmental impact properties of different chemicals by identifying potential active groups within the molecular structure of a substance.

This all sounds rather complicated so and may be a bit hard to understand, but here’s some reasons why QSAR is great besides being both faster and cheaper than most methods:
  • it gives a better understanding and insight to any consumer or company of the way chemicals and pharmaceuticals work
  • it helps to develop alternative methods to animal experimentation – less animal testing,
  • it helps to reduce COST, TIME and EFFORT requirements by developing more effective compounds using a scientifically less exhausting approach,
  • it can find a compound that may be better suited for a situation – resulting in safer chemicals in products,
  • helps to describe an experimental laboratory’s experimentation,
  • predicting new analogs (chemicals with very similar structure) with better activity. [3]

The importance of the QSAR approach is comfirmed by many companies and regulatory bodies, who have started to support the use of QSARs to enhance the efficiency of hazard and risk assessment processes in the last decade. In particular, in 2007 the European REACH regulation (Regulation Evaluation Authorization of Chemicals) promoted the regulatory use of in silico and in vitro alternatives to animal testing. Since then, specific tools were made available by the Organization for Economic Cooperation and Development (OECD), the European Chemicals Agency (ECHA) and the EU commission Joint Research Centre (JRC), to increase the transparent use of these methods.

To Know More About:

ECHA: European Chemicals Agency works towards the safe use of chemicals which is responsible for implementing and administering European chemicals legislation –  it complies with REACH [4].

REACH: Registration, Evaluation, Authorisation and Restriction of Chemicals is a regulation of the EU made for a better protection of human health and the environment from risks posed by chemicals also found in some products [5].

QSAR Can Help You

Sometimes we don’t understand the name of ingredients in the product sold in our local stores.

GS tip: As a consumer, if you would like to have an understanding and more information on the possible toxic potential of ingredients and make your own informed search on them you have resources like the ECHA website. With it, and the help of QSAR and its many software tools, you can broaden your understanding of different compounds and their behavior.

Picture source:

Luckily, besides paid for tools, the worldwide web also offers tools which are completely FREE TO USE and user friendly. Here are some names of these tools [1]:

Freely available: Payable:
Toxtree ACD/Tox Suite
Caesar project models BioEpisteme
Lazar HazardExpert
OncoLogic Leadscope
Terra QSAR
Molcode Toolbox

With the help of these freely available tools you can fact check all chemicals listed in the ingredients list that seem suspicious to you.

Besides the mentioned tools, there are also other scientific databases you can look up that might be useful to you, such as:
  • PubChem – the world’s largest collection of freely accessible chemical information
  • IARC (International Agency for Research on Cancer) – is the specialized cancer agency of the World Health Organization
  • EcoTox – is a source for locating single chemical toxicity data for aquatic life, terrestrial plants and wildlife.
All available information about chemicals found in the database are required to have:
  • scientific validation,
  • to provide sufficient documentation and
  • all QSAR results are evaluated by ECHA

…therefore making it a VERY RELIABLE source to use! [3]

GS tip: In my opinion, looking from a consumer’s point of view, it seems like we live in a time where companies are massively producing different varieties of products with tons of, to us, unknown chemicals. It can be exciting to have such a variety of choices for some, it can be very overwhelming at the same time because of all the chemicals that products can contain and can be potentially toxic to our health when exposed to them. Even if a consumer is familiar with toxic chemicals, some of these chemicals can still be hidden in the ingredient list with different names, some may even be new to the market and consumers don’t even know about its harmful effects.

But with the help of the mentioned websites, tools and databases, we can have a better understanding about chemicals in modern life. Due to past events and our carelessness with chemicals which caused some still to this day felt consequences, some countries have started to limit the usage of many chemicals which were found to be harmful. An example is the EU, which has some of the strictest regulations for consumer made products including cosmetics, so finding toxic or dangerous chemicals in cosmetics should not be possible, which gives you, the reader, that much more incentive to explore the ingredients lists in search of what you do not yet understand.


  • Špela Hvastja

    Špela Hvastja, an emerging ecotechnologist, focuses on researching harmful substances in cosmetics and their impact on health and the environment. She actively promotes collaboration with nature and works to raise awareness. Her dedication to analytical chemistry and lab work drives her to expand knowledge on toxins in food, textiles, cosmetics, and water, aiming to contribute to understanding their threats.

  • Anja Bubik, PhD

    obtained her PhD in Biochemistry and Molecular Biology from the University of Ljubljana, Medical Faculty. She holds a position as a Senior Lecturer at the Faculty of Environmental Protection, where she deals with environmental issues related to human health. As a head of the laboratory she takes care of the implementation of new research and teaching methods and participates in many applied and awareness-raising projects.


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