As a result of their extraordinary properties, nanoparticles offer promising avenues for innovative applications sin different sectors of our life. However, the same unique properties related to size aspect could result in as-yet-unknown risks to human health and the environment. Therefore, in nanotechnology development, attention should be focused both on the promise of new possibilities and opportunities and on the responsibility of industries to guarantee the safety of their products for workers, consumers and the environment. The crucial issue in the design of safe nanoparticles is to link the structure features with the NPs toxicity. Detailed understanding of these relationship is the starting point to manage/”design out” these features as well as assess the safety at the early step of NPs synthesis or manufacturing. The conventional (i.e., experimental) risk assessment approaches are often expensive, time-consuming and inadequate for ensuring safe use of newly developed materials in the fast-moving field of nanomaterials. In this context it is crucial to develop faster, cheaper and more efficient computational methods that will foster effective NPs safer-by-design in both application and implication.

The objective is to promote new alternative methods and their possible usage in wide (multi) range of computational methods. QSAR Lab effectively transfers chemistry from traditional laboratories to virtual space.

The range of offered researches includes support for the designing of new chemical substances using computational modeling methods, in silico analysis of physicochemical properties and toxicity of substances and advice on the use and safety of nanomaterials.
The in silico methods (including QSAR, QSPR) are currently the „gold standard” in assessing the risk of new classes of chemical substances and are recommended by many international regulations, including. Thus, it is possible to optimize the design process, reduce the number of necessary tests, and reduce costs and time of experiments.
QSAR Lab is a pioneer in the field of modeling biological activity/physicochemical properties of nanomaterials. Members of the QSAR Lab team were the first in the world who adapt the QSAR / QSPR methodology to the specificity of nanoparticles.
Our specialist are ready to help in the field of data analysis based on machine learning and AI methods. We can support researches at every step, from validation of measurement methods, through exploring existing scientific databases, to perform chemometric analysis.
Thanks to the use of machine learning and AI methods we are able to find crucial patterns in your data, identify relationships between variables, and predict biological activity/physicochemical properties of your chemicals. Moreover, we are aware of importance and power of visualization. Properly prepared visualization helps in understanding results of data analysis and enables to make decision based on data.
We are interested both in partnership in the SANO project as also the role of contractor for carrying on additional research for SANO projects.

All of the above activities support the development of alternative methods that are more efficient and carried out without the use of animal testing laboratory. The costs of conducting such researches are definitely lower compared to traditional ones.

Presenter:
Alicja Mikołajczyk
SAR Lab

Dr. Mikolajczyk is world-renowned specialist in the field of chemoinformatics and computational nanotoxicology. Since 2019 she is the leader of the international project under Horizon2020 (NanoInformaTIX) that she manage at the Laboratory of Environmental Chemometrics (University of Gdansk). She is also Senior R&D Specialist in the QSAR Lab Ltd. spin-off company. Current research concerns the development of chemoinformatic methods for the design of efficient and safe nanomaterials (especially hybrid nanomaterials and TiO2-based photocatalyst) according to safe-by-design idea.

Dr. Mikolajczyk is the main author or co-author of 23 full research papers for peer-reviewed journals and 1 book chapter (i.e. Applied Catalysis B: Environment, Chemistry of Materials, Nanoscale, Environmental Science: Nano, Nanotoxicology, Applied Surface science, ACS Sustainable Chemistry and Engeeniering). Dr. Mikolajczyk is the leader of the international project under Horizon2020 (NanoInformaTIX) and project from National Science Center (Preludium 10). She participates in the implementation of two grants the EU 7th Framework Programme (NanoBRIDGES and NanoPUZZLES), 10 projects funded by National Science Center and the Polish Academy of Sciences. Dr. Mikolajczyk was on the 7 doctoral and post-doctoral internships in USA (Jackson State University, North Dakota University) and Ecuador (Yachay Tech University).