Laboratory of Environmental Chemometrics

We wish chemistry to be safe.

Because of that, with passion, we develop computational methods that support designing safe chemicals and we educate specialists in this area.

Research Area

Main research interest of the university staff and PhD students from the Laboratory of Environmental Chemometrics is the application of novel chemometric and chemoinformatic methods for risk assessment of new chemicals.

One of the main tools used and developed by the team is Quantitative Structure-Property/Activity Relationship (QSPR/QSAR) modeling. This method, originally created for designing new drugs, became nowadays very useful in the process of human and environmental risk assessment performed for new chemicals.

The application of computational methods (including QSPR/QSAR) in the risk assessment, instead of conducting traditional experiments, is recommended by majority of the European regulations, i.e. REACH Regulation (EC No 1907/2006, REACH - Registration, Evaluation, Authorization and restriction of CHemicals). It is because computational methods enable saving time, costs and reducing the use of laboratory animals.

Staff working in the Laboratory of Environmental Chemometrics participated in and/or coordinated a number of national and international research projects. This includes two projects within the 7th Framework Programme (NanoPUZZLES and NanoBRIDGES) and HORIZON 2020 (NanoReg2 project).

Amongst the most important research achievements of the team, there is the introduction of QSAR methods to nanotechnology (Nano-QSAR). The results have been published in Nature Nanotechnology, Small, Nanoscale, Nanotoxicology and other prestigious journals. In parallel, researchers from the laboratory developed a series of QSPR/QSAR models for designing and risk assessment of ionic liquids (results published in Green Chemistry, Journal of Hazardous Materials, Chemosphere and other journals).

Currently conducted research includes the following research topics:

  • Risk assessment of nanoparticles and nanomaterials safe-by-design;
  • Designing and risk assessment of ionic liquids;
  • Designing safe biomaterials;
  • Development of computational methods for risk assessment of classical chemicals (e.g. drugs, cosmetics, personal care products).

Laboratory of Environmental Chemometrics closely collaborates with „QSAR Lab sp. z o. o.”  - a spin-off company that commercializes the results.


30 June 2017

NanoReg2 WP1 meeting at the UG

A one-day face-to-face NanoReg2 project meeting was organized and conducted at Gdansk University on 14th June 2017.  

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6 April 2016

Alicja Mikołajczyk paper highly rated in the PAN competition

Congratulations to our PhD student Alicja Mikolajczyk. Her scientific work was highly rated in the competition

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5 April 2016

Top rated application of Alicja Mikołajczyk

Congratulations to PhD student, Alicja Mikolajczyk! Her proposal was rated on the top of the list by the NZ7 panel of the National Science Centre 

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