Building bridges between specialists on computational and empirical risk assessment of engineered nanomaterials

Tomasz Puzyn in Berkeley

Between June 15th and August 5th, 2012 I visited Computational Research Division of Lawrence Berkeley National Laboratory (Berkeley, USA). The secondement was conducted within Work Package 3: Development of novel structural descriptors for nanoparticles.

The research work was focused on developing the concept of porosity descriptors for nanomaterials. As hypothesized in the paper by Oberdoster et al. 2005, toxic properties of nanoparticles might be related to many structural features including size, size distribution, agglomeration state, shape, structure-dependent electronic configuration, surface area and chemistry, surface charge, crystal structure and porosity. In Nano-QSAR studies, those features should be numerically expressed by structural descriptors. In currently published contributions reporting Nano-QSARs, the least explored types of the descriptors are those of material’s porosity. Because of that, together with the host we are decided to start the investigations from creating a conceptual framework for developing such kind of the descriptors. This task is related to the TASK 3.1 in the project proposal and Description of Work (Annex I of the Grant Agreement). In addition, since the novel descriptors for nanomaterials will be in future put together and presented as a database, I was familiarizing myself with structures of the existing databases currently provided by CRD LBNL.

The new idea of the porosity descriptors came from the exchange of experience between experts in different fields having different scientific backgrounds. The visit was too short to complete a proof-of-the-concept. However, together with the host, we have identified scientific needs for further cooperation and prepared a more detailed research plan of developing the concept. After coming back to my home organization (University of Gdańsk) I am going to continue developing the concept until confirming the usefulness of novel descriptors in Nano-QSAR.

In addition, I familiarized myself with the project management and project financing systems in CRD LBNL and exchanged the experience in this area with experienced researchers from CRD LBNL. I also practiced supervising Ph.D. students (in English) and correcting scientific manuscripts prepared by them.

Summing up, the visit was very beneficial personally for me as a Research Group Leader and NanoBRIDGES Project Leader, and it helped to identify a new research topic for further collaboration between CRD LBNL and UG. The collaboration has been already launched.

Tomasz Puzyn, PhD, ScD
Laboratory of Environmental Chemometrics
University of Gdańsk


University of Gdansk
Faculty of Chemistry
ul. Wita Stwosza 63
80-952 Gdansk

European Commision