Publications & Events

Conference presentations

1) Gajewicz A., Puzyn T. (2015): Computational modelling - How to overcome problem of insufficient empirical data for nanomaterials? European Conference on Computational Nanotoxicology (CompNanoTox2015), Malaga, Spain, 4-6 November 2015 (oral presentation).

2) Gajewicz A., Puzyn T. (2015): Insufficient empirical data do not have to create barriers for regulating nanomaterials: Applying in silico methods 23nd Conference on Current Trends in Computational Chemistry (23nd CCTCC), Jackson, USA, 13-14 November 2015 (oral presentation).

3) Manganelli S. (2015): L'importanza delle tematiche ambiente e salute nella programmazione europea: l'esperienza dell'Istituto Mario Negri. Workshop nazionale: Scienza, tecnologia, salute umana ed ambiente: prospettive e opportunità nell’ambito della programmazione Horizon 2020. Lecce, Italy, 15 July 2015 (oral presentation).

4) Marchese Robinson R.L., Richarz A.N., Cassano A., Cronin M.T.D., Rallo R. (2015): Data collection from the nanotoxicology literature using ISA-TAB-Nano. European Conference on Computational Nanotoxicology (CompNanoTox2015), Malaga, Spain, 4-6 November 2015 (oral presentation), https://dx.doi.org/10.6084/m9.figshare.1598082

5) Avramopoulos A. (2015): Simulating interactions between nanoparticles and biological systems with the aid of quantum chemistry. 8th Swedish-Hellenic Life Science Research Conference, Athens, Greece, 12-13 September 2015 (oral presentation).

6) Leonis G. (2015): Modeling the Interactions Between Nanoparticles and Biomolecules. European Conference on Computational Nanotoxicology (CompNanoTox2015), Malaga, Spain, 4-6 November 2015 (oral presentation).

7) Avramopoulos A. (2015): Quantum mechanical simulations for the study of the interactions between Nanoparticles and Biological Systems. European Conference on Computational Nanotoxicology (CompNanoTox2015), Malaga, Spain, 4-6 November 2015 (oral presentation).

8) Manganelli S., Leone C., Benfenati E. (2015): QSAR model for cytotoxicity of silica nanoparticles on human embryonic kidney cells. 12th International Conference on Nanosciences (NN15). Thessaloniki, Greece, 7-11 July 2015 (poster presentation). 


9) Toropova A.P., Toropova A.A., Benfenati E. (2015): Modelling nanomaterials with CORAL. CompNanoTox2015. Malaga, Spain, 4-6 November 2015 (poster presentation).

10) Cassano A., Marchese Robinson R.L., Richarz A.N., Cronin M.T.D. (2015): Modelling the in vitro cytotoxicity of metal/metal oxide and silica nanomaterials under diverse experimental conditions. European Conference on Computational Nanotoxicology (CompNanoTox2015), Malaga, Spain, 4-6 November 2015 (poster presentation), https://dx.doi.org/10.6084/m9.figshare.1598089

11) Marchese Robinson R.L., Cassano A., Richarz A.N., Cronin M.T.D. (2015): Harvesting data from the nanotoxicology literature to support computational predictions of nanomaterial hazard. 12th International Conference on Nanosciences & Nanotechnologies (NN15), Thessaloniki, Greece, 7-10 July 2015 (poster presentation), https://dx.doi.org/10.6084/m9.figshare.1618696

12) Jagiello K., Chomicz B., Avramopoulos A., Papadopoulos M., Puzyn T. (2015): Size-dependent properties of nanomaterials – the new class of nanodescriptors. European Conference on Computational Nanotoxicology (CompNanoTox2015), Malaga, Spain, 4-6 November 2015 (poster presentation).

13) Wyrzykowska E., Puzyn T., (2015): The assessment of existing methods in determining applicability domain of the model in the nano-QSPR approach.  European Conference on Computational Nanotoxicology (CompNanoTox2015), Malaga, Spain, 4-6 November 2015 (poster presentation).

14) Jagiello K., Zaborowska M., Ahmed L., Avramopoulos A., Puzyn T. (2015): The applicability of CoMFA/CoMSIa approach in Nano-QSAR studies. 58 Zjazd Naukowy Polskiego Towarzystwa Chemicznego, Gdansk, Polska, 21-25 September 2015 (poster presentation).

15) Jagiello K., Grzonkowska M., Swirog M., Ahmed L., Rasulev B., Avramopoulos A., Leszczynski J., Puzyn T. (2015): The applicability of QSAR and 3D-QSAR approaches in Nano-QSAR studies. European Conference on Computational Nanotoxicology (CompNanoTox2015), Malaga, Spain, 4-6 November 2015 (poster presentation).

16) Barycki M. Puzyn T, (2015): Computational modelling of aggregation and sedimentation of nanoparticles based on the population balance equation. European Conference on Computational Nanotoxicology (CompNanoTox2015), Malaga, Spain, 4-6 November 2015 (poster presentation).

17) Sizochenko N., Rasulev B., Puzyn T., Leszczynski J. (2015): Genotoxicity of metal oxide nanoparticles: Classification, Clustering and Causality. XII Annual Conference “Mid-South Computational Biology and Bioinformatics (MCBIOS)”, Jackson, USA, 12-14 March 2015 (poster presentation).

18) Sizochenko N., Rasulev B., Puzyn T., Leszczynski J. (2015): The “4 C” of genotoxicity: Computation, Classification, Clustering and Causality. 15th Southern School on Computational Chemistry & Materials Science (SSCCMS), Jackson, USA, 23-24 July 2015 (poster presentation).

19) Sizochenko N., Rasulev B., Gajewicz A., Leszczynski J., Puzyn T. (2015): Adding new features for nano-QSAR modeling: causal inference methods and mechanistic interpretation. 23rd Conference on Current Trends in Computational Chemistry (23rd CCTCC), Jackson, USA, 12-13 November 2015 (poster presentation).

20) Gromelski M., Lewandowska W., Gajewicz A., Puzyn T. (2015): Computational approach of modeling statistically significant nano-quantitative structure-activity relationships (nano-QSAR) between the structure of organic surface modifiers in superparamagnetic iron oxide nanoparticles (SPIONs) and the cellular uptake in human pancreatic carcinoma (PaCa2). Chemistry Environment Nanotechnology – International Science Conference (CEN ISC), Gdańsk, Poland, 15-17 April 2015 (poster presentation).

21) Gromelski M., Lewandowska W., Gajewicz A., Puzyn T. (2015): Modelowanie nano-QSAR zależności pomiędzy wychwytem komórkowym a strukturą superparamagnetycznych nanotlenków żelaza (SPIONs) [in polish]. Nano-QSAR modelling of the cellular uptake for superparamagnetic iron oxide nanoparticles (SPIONs). IV Ogólnopolska Konferencja Studentów i Doktorantów Nauk Ścisłych “Człowiek Nauka Środowisko”, Gdańsk, Poland, 25-26 June 2015 (poster presentation).

22) Gromelski M., Lewandowska W., Gajewicz A., Puzyn T. (2015): Ilościowe modelowanie zależności pomiędzy strukturą modyfikowanych powierzchniowo superparamagnetycznych nanotlenków żelaza (SPIONs), a wychwytem komórkowym w ludzkich komórkach raka trzustki (PaCa2) [in polish]. Quantitative structure-activity relationship between the superparamagnetic iron oxide nanoparticles and the cellular uptake in human pancreatic carcinoma cells (PaCa2). IV Ogólnopolska Konferencja Studentów i Doktorantów Nauk Ścisłych “Człowiek Nauka Środowisko”, Gdańsk, Poland, 25-26 June 2015 (oral presentation).

23) Gromelski M., Lewandowska W., Gajewicz A., Puzyn T. (2015): Is more expensive always better? Comparison of different computational methods in nano-QSAR modelling of cellular uptake for nanoparticles. European Conference on Computational Nanotoxicology (CompNanoTox2015), Malaga, Spain, 4-6 November 2015 (poster presentation).

24) Lewandowska W., Gromelski M., Gajewicz A., Puzyn T. (2015):  Computational approach of modeling statistically significant nano-quantitative structure-activity relationships (nano-QSAR) between the structure of organic surface modifiers in superparamagnetic iron oxide nanoparticles (SPIONs) and the cellular uptake in human pancreatic carcinoma (PaCa2). Chemistry Environment Nanotechnology – International Science Conference (CEN ISC), Gdańsk, Poland, 15-17 April 2015 (poster presentation).

25) Lewandowska W., Gromelski M., Gajewicz A., Puzyn T. (2015):  Modelowanie zależności wychwytu komórkowego superparamagnetycznych nanotlenków żelaza (SPIONs) względem linii komórkowej ludzkich komórek śródbłonka żyły pępowinowej (HUVEC). IV Ogólnopolska Konferencja Studentów i Doktorantów Nauk Ścisłych “Człowiek Nauka Środowisko”, Gdańsk, Poland, 25-26 June 2015 (poster presentation).

26) Lewandowska W., Gromelski M., Gajewicz A., Puzyn T. (2015): Modelowanie zależności pomiędzy strukturą chemiczną superparamagnetycznych nanotlenków żelaza, a wychwytem komórkowym ludzkich komórek śródbłonka żyły pępowinowej.  IV Ogólnopolska Konferencja Studentów i Doktorantów Nauk Ścisłych “Człowiek Nauka Środowisko”, Gdańsk, Poland, 25-26 June 2015 (oral presentation).

27) Lewandowska W., Gromelski M., Gajewicz A., Puzyn T. (2015): Nano‐QSAR modeling for cellular uptake of superparamagnetic iron oxide nanoparticles (SPIONs) in human umbilical vein endothelial cells (HUVEC). European Conference on Computational Nanotoxicology (CompNanoTox2015), Malaga, Spain, 4-6 November 2015 (poster presentation).

28) Mikolajczyk A., Puzyn T.  (2015): Nano-QSAR approach towards development of efficient and safe photocatalysts based on Me@TiO2 nanoparticles. 23nd Conference on Current Trends in Computational Chemistry (23nd CCTCC), Jackson, USA, 13-14 November 2015 (poster presentation).

29) Mikolajczyk, A. Rasulev, B., Pinto, H., Gajewicz, A., Leszczynski, J., Puzyn T. (2015): Computational modelling - how to design environmentally friendly photocatalyst based on Me@TiO2? 23nd Conference on Current Trends in Computational Chemistry (23nd CCTCC), Jackson, USA, 13-14 November 2015 (poster presentation).

30) Mikolajczyk, A., Malankowska, A., Gajewicz, A., Hirano, S., Zaleska-Medynska, A., Puzyn T. (2015): Design of new efficient and environmentally friendly photocatalysts: Application of nano-QSPR and mixture descriptors. European Conference on Computational Nanotoxicology (CompNanoTox2015), Malaga, Spain, 4-6 November 2015 (poster presentation).

31) Mikolajczyk, A., Cybula, A., Gajewicz, A., Zaleska, A., Hirano, S., Puzyn T. (2015): Development of photocatalyst based on Au/Pd@TiO2 nanoparticles by nano-QSPR and safe-by-design approaches, 7th EuroNanoForum Conference, Riga, Latvia, 10-12 June 2015 (poster presentation).

32) Mikolajczyk, A., Malankowska, A., Gajewicz, A., Zaleska-Medynska, A., Puzyn T. (2015): Zastosowanie metod komputerowych w projektowaniu bezpiecznych i funkcjonalnych układów fotokatalitycznych typu Men@MeOx w oparciu o zasadę „safe-by-design. 58th Annual Scientific Meeting of the Polish Chemical Society (PTChem), Gdansk, Poland, 21-25 September 2015 (poster presentation).

33) Mikolajczyk, A., Pinto, H., Gajewicz, A., Puzyn, T., Leszczyński J. (2015): Nanoparticle characterizoation: NanoQSPR modeling of zeta potential (ζ) for metal oxide nanoparticles. 11th International Symposium on Recent Advances in Environmental Health Research, 13th International Symposium on Metal Ions in Biology & Medicine, Jackson, MS, USA, 13-16 September 2015 (poster presentation).

34) Toropov A.A. (2014): Optimal descriptor as a translator of eclectic data into the prediction of behaviour of complex systems.  XXXIV ELBA NANOFORUM, Nanomedicine Workshop, at Laboratories of Biophysics and Nanobiotechnology, DIMES, Genova, Italy, 26 February 2014 (oral presentation).

35) Golbamaki B.N. (2014): Descriptors for nanomaterials.  16th International Workshop on Quantitative Structure-Activity Relationships in Environmental and Health Sciences (QSAR2014), Milan, Italy, 16-20 June 2014 (oral presentation).

36) Golbamaki B.N. (2014): Modelling of Nano Metal Oxides’ Genotoxicity. 16th International Workshop on Quantitative Structure-Activity Relationships in Environmental and Health Sciences (QSAR2014), Milan, Italy, 16-20 June 2014 (poster presentation).

37) Mikolajczyk A., Rasulev B., Pinto H., Gajewicz A., Leszczynski J., Puzyn T. (2014): Structure and energetics of anatase TiO2 (101) surface-suported Au8 clusters. 11th International Symposium on Recent Advances in Environmental Health Research, 13th International Symposium on Metal Ions in Biology & Medicine, Jackson, MS, USA, 13-16 September 2014 (poster presentation).

38) Toropova A.P., Toropov A.A. (2014): Optimal descriptor as a translator of eclectic data into models for mutagenicity of fullerene in different conditions. 16th International Workshop on Quantitative Structure-Activity Relationships in Environmental and Health Sciences (QSAR2014), Milan, Italy, 16-20 June 2014 (poster presentation).

39) Marchese Robinson R.L., Richarz A.N., Cronin M.T.D., Puzyn T., Benfenati E., Golbamaki B.N., Papadopoulos M.G., Cassano A. (2014): Developing Data Collections for (Q)SAR Modelling of Nanomaterials. 16th International Workshop on Quantitative Structure-Activity Relationships in Environmental and Health Sciences (QSAR2014), Milan, Italy, 16-20 June 2014 (poster presentation), https://dx.doi.org/10.6084/m9.figshare.2061828.v1

40) Marchese Robinson R.L., Richarz A.N., Cronin M.T.D., Puzyn T., Benfenati E., Golbamaki B.N., Papadopoulos M.G. (2014): The challenges associated with developing data collections to support modelling of nanomaterial effects. 7th International Nanotoxicology Congress NANOTOX 2014, Antalya, Turkey, 23-26 April 2014 (poster presentation), https://dx.doi.org/10.6084/m9.figshare.2060430

41) Leonis G., Avramopoulos A., Benfenati E., Cronin M.T.D., Puzyn T., Papadopoulos M.G. (2014): Binding modes and interactions in Human Serum Albumin complexes with Fullerene derivatives. 7th International Nanotoxicology Congress NANOTOX 2014, Antalya, Turkey, 23-26 April 2014 (poster presentation).

42) Jagiello K., Chomicz B., Gajewicz A., Papadopoulos M., Puzyn T. (2014): Influence of the size on the physical-chemical properties of NPs. 7th International Nanotoxicology Congress NANOTOX 2014, Antalya, Turkey, 23-26 April 2014 (poster presentation).

43) Jagiello K., Avramopoulos A., Chomicz B., Gajewicz A., Papadopouls M., Puzyn T. (2014): The influence of the size on the eletronic properties of the nanometer-sized metal oxides. 14th Southern School on Computational Chemistry and Materials Science Jackson, USA, 24-25 July 2014 (poster presentation).

44) Puzyn T., Gajewicz A. (2013): NANOPUZZLES Project: Modelling properties, toxicity and environmental behaviour of engineered nanoparticles. Nano and Advanced Materials Workshop and Fair NAMF 2013, Warsaw, Poland, 16-18 September 2013 (oral presentation).

45) Puzyn T. (2013): Towards computational designing of safe nanomaterials. Bioinnovation and ScanBalt Forum 2013, Gdańsk, Poland, 16-18 October 2013 (oral presentation).

46) Toropov A. A. (2013): Optimal descriptors as a tool for QSPR/QSAR analyses of substances with complex molecular architecture. Fourth nanosafety annual school ‘Understanding Human Health Effects and Environmental Impacts of Engineered Nanomaterials’, Venice, Italy, 13 March 2013 (oral presentation).

47) Toropov A. A. (2013): Modelling toxicity behaviour of engineered nanoparticles. Harmonisation meeting with representatives of other modelling projects consortia of the NMP.2012.1.3-2 Programme, Brussels, 4-6 June 2013 (oral presentation).

48) Benfenati E. (2013): Metodologie in silico per i nano materiali. Workshop Ambiente e salute: dagli effetti di particolato atmosferico e nanoparticelle alle emissioni di gas serra, Nanomaterials, Milano, Italy, 25 October 2013 (oral presentation).

49) Marchese Robinson R.L., Cronin M.T.D., Gajewicz A., Golbamaki B.N., Lubiński Ł., Leszczynski J., Mokshina E., Przybylak K.R., Richarz A.N., Urbaszek P., Puzyn T. (2013): Collection of toxicity, physicochemical and characterisation data to enable modelling of nanomaterial effects. Nanosafety 2013, Saarbrücken, Germany, 20-22 November 2013 (poster presentation), https://dx.doi.org/10.6084/m9.figshare.2060445.v1

50) Golbamaki B. N. (2013): Genotoxicity of Metal Oxide Nanoparticles: A New Predictive (Q)SAR Model. EMGS 44th Annual Meeting, Monterey, September 2013 (poster presentation).

51) Richarz A.N., Cronin M.T.D., Madden J.C., Lubiński L., Mokshina E., Urbaszek P., Kuz'min V.E., Puzyn T. (2013): Development of computational models for the prediction of the toxicity of nanomaterials. 29th Annual Conference of the Society of Minerals and Trace Elements, Berlin, Germany, 14-15 September 2013 (poster presentation).

52) Richarz A.N., Cronin M.T.D., Madden J.C., Lubiński L., Mokshina E., Urbaszek P., Puzyn T., Kuz'min V.E. (2013): Toxicity of nanomaterials: Availability and suitability of data for the development of in silico models. EUROTOX 2013, Interlaken, Switzerland, 1-4 September 2013 (poster presentation).

53) Richarz A.N., Cronin M.T.D., Madden J.C., Lubiński L., Mokshina E., Urbaszek P., Puzyn T., Kuz'min V.E. (2013): Database creation, data quality assessment and QSAR models for the toxicity of nanoparticles. MACC-5 – Methods and Applications of Computational Chemistry, Fifth Symposium, Kharkiv, Ukraine, 1-5 July 2013 (poster presentation).

54) Mokshina E. Richarz A., Cronin M.T.D., Kuz'min V.E. (2013): NanoQSAR: metal oxides nanoparticles toxicity assessment. MACC-5 – Methods and Applications of Computational Chemistry, Fifth Symposium, Kharkiv, Ukraine, 1-5 July 2013 (poster presentation), https://dx.doi.org/10.6084/m9.figshare.2060745.v1

Scientific papers - published

1) Manganelli S., Leone C., Toropov A.A., Toropova A.P., Benfenati E. (2016): QSAR model for predicting cell viability of human embryonic kidney cells exposed to SiO2 nanoparticles. Chemosphere. 144, 995-1001. 


2) Marchese Robinson R.L., Richarz A.N., Cassano A., Cronin M.T.D., Rallo R. (2015): An ISA-TAB-Nano based data collection framework to support data-driven modelling of nanotoxicology. Beilstein J, Nanotechnol. 6, 1978-1999.

3) Golbamaki N., Rasulev B., Cassano A., Marchese Robinson R.L., Benfenati E., Leszczynski J., Cronin M.T.D. (2015): Genotoxicity of metal oxide nanomaterials: review of recent data and discussion of possible mechanisms. Nanoscale. 7, 2154-2198.

4) Sizochenko N., Rasulev B., Gajewicz A., Mokshyna E., Kuzmin V.E., Leszczynski J., Puzyn T. (2015): Causal inference methods to assist in mechanistic interpretation of classification nano-SAR models. RSC Advances. 5, 77739-77745.

5) Sizochenko N., Jagiello K., Leszczynski J., Puzyn, T. (2015): How the “Liquid Drop” approach could be efficiently applied for Quantitative Structure–Property Relationship modeling of nanofluids. J. Phys. Chem. C, 119, 25542–25547.

6) Ambure P., Aher R.B., Gajewicz A., Puzyn T., Roy K. (2015): "NanoBRIDGES" software: Open access tools to perform QSAR and nano-QSAR modeling. Chemometr. Intell. Lab. Syst. 147, 1-13.

7) Jagiello K., Puzyn T. (2015): Computational techniques application in environmental exposure assessment. In: Quantitative structure-activity relationships in drug design, predictive toxicology, and risk assessment. Ed. Kunal Roy, IGI Global, USA, pp. 471-505 ISSN: 2327-5448.

8) Leonis G., Avramopoulos A., Papavasileiou K. D., Reis H., Steinbrecher T., Papadopoulos M. G. (2015): A Comprehensive Computational Study of the Interaction between Human Serum Albumin and Fullerenes. J. Phys. Chem. B, DOI: 10.1021/acs.jpcb.5b05998.

9) Vrontaki E., Leonis G., Avramopoulos A., Papadopoulos M. G., Simcic M., Grdadolnik S. G., Afantitis A., Melagraki G., Hadjikakou S. K., Mavromoustakos T. (2015): Stability and binding effects of silver(I) complexes at lipoxygenase-1. J Enzyme Inhib. Med. Chem. 30, 539-549.

10) Tzoupis H., Leonis G., Avramopoulos A., Reis H., Czyżnikowska Ż., Zerva S., Vergadou N., Peristeras L. D., Papavasileiou K. D., Alexis M. N., Mavromoustakos T., Papadopoulos M. G. (2015): Elucidation of the binding mechanism of renin using a wide array of computational techniques and biological assays. J. Mol. Graph. Model. 62, 138-149.

11) Golbamaki N., Rasulev B., Cassano A., Marchese Robinson R.L., Benfenati E., Leszczynski J., Cronin M. T. D. (2015): Genotoxicity of metal oxide nanomaterials: review of recent data and discussion of possible mechanisms. Nanoscale. 7, 2154- 2198.

12) Duchowicz P.R., Fioressi S.E., Bacelo D.E., Saavedra L.M., Toropova A.P., Toropov A.A. (2015): QSPR Studies on Refractive Indices of Structurally Heterogeneous Polymers. Chemometr. Intell.Lab. Syst. 140, 86–91. 


13) Richarz A.N., Avramopoulos A., Benfenati E., Gajewicz A., Leonis G., Marchese Robinson R.L., Papadopoulos M.G., Cronin M.T.D., Puzyn T. (2015): The EU NanoPUZZLES Project. Modelling the Toxicity of Nanoparticles, Springer (Book chapter in press).

14) Veselinović J. B., Toropov A. A., Toropova A.P., Nikolić G.M., Veselinović A.M. (2015): Monte Carlo Method-Based QSAR Modeling of Penicillins Binding to Human Serum Proteins. Archiv der Pharmazie. 348, 62-67. 


15) Toropova A.P., Toropov A.A., Rallo R., Leszczynska D., Leszczynski J. (2015): Optimal descriptor as a translator of eclectic data into prediction of cytotoxicity for metal oxide nanoparticles under different conditions. Ecotoxicol. Environ. Safe. 112, 39-45. 


16) Toropov A.A., Toropova A.P. (2015): Quasi-QSAR for mutagenic potential of multi-walled carbon-nanotubes. Chemosphere. 124, 40–46. 


17) Toropova A.P., Toropov A.A. (2015): Mutagenicity: QSAR - quasi-QSAR - nano-QSAR. Mini-Reviews in Medicinal Chemistry, 15, 608-621. 


18) Toropova A.P., Toropov A.A., Veselinović J. B., Veselinović A.M., Benfenati E., Leszczynska D., Leszczynski J. (2015): Application of the Monte Carlo method to prediction of dispersibility of graphene in various solvents. Int. J. Environ. Res. 9, 1211-1216. 


19) Toropov A.A., Toropova A.P., Veselinović A.M., Veselinović J. B., Nesměrák K., Raska Jr I., Duchowicz P. R., Castro E. A., Kudyshkin V.O., Leszczynska D., Leszczynski J. (2015): The Monte Carlo method based on eclectic data as an efficient tool for predictions of endpoints for nanomaterials - two examples of application. Com. Chem. High T. Scr. 18, 376-386. 


20) Toropova A.P., Toropov A.A. (2015): Quasi-SMILES and nano-QFAR: United model for mutagenicity of fullerene and MWCNT under different conditions. Chemosphere. 139, 18-22. 


21) Toropova A.P., Toropov A.A., Kudyshkin V.O., Rallo R. (2015): Prediction of the Q-e parameters from structures of transfer chain agents. J. Polym. Res. 22, 128. 


22) Manganelli S., Leone C., Toropov A.A., Toropova A.P., Benfenati E. (2015): QSAR model for cytotoxicity of silica nanoparticles on human embryonic kidney cells. Materials Today: Proceedings (in press). 


23) Sizochenko N., Rasulev B., Gajewicz A., Kuzmin V.E., Puzyn T., Leszczynski J. (2014): From basic physics to mechanisms of toxicity: Liquid Drop approach applied to develop predictive classification models for toxicity of metal oxide nanoparticles. Nanoscale. 6, 13986-13993.

24) Leonis G., Avramopoulos A., Salmas R. E., Durdagi S., Yurtsever M., Papadopoulos M. G. (2014): Elucidation of Conformational States, Dynamics, and Mechanism of Binding in Human κ-Opioid Receptor Complexes. J. Chem. Inf. Model.  54, 2294–2308.

25) Tzoupis H., Leonis G., Avramopoulos A., Mavromoustakos T., Papadopoulos M. G. (2014): Systematic molecular dynamics, MM-PBSA, and ab initio approaches to the saquinavir resistance mechanism in HIV-1 PR Due to 11 double and multiple mutations. J. Phys. Chem. B, 118, 9538-9552.

26) Kar S., Gajewicz A., Puzyn T., Roy K. (2014): Periodic table-based descriptors to encode cytotoxicity profile of metal oxide nanoparticles: A mechanistic QSTR approach. Ecotoxicol. Environ. Safe. 107C, 162-169.

27) Toropov A.A., Toropova A.P. (2014): Optimal descriptor as a translator of eclectic data into endpoint prediction: Mutagenicity of fullerene as a mathematical function of conditions. Chemosphere. 104, 262-264. 


28) Toropova A.P., Toropov A.A., Benfenati E., Puzyn T., Leszczynska D., Leszczynski J. (2014): Optimal descriptor as a translator of eclectic information into the prediction of membrane damage: The case of a group of ZnO and TiO2 nanoparticles. Ecotoxicol. Environ. Safe. 108, 203-209. 


29) Worachartcheewan A., Mandi P., Prachayasittikul V., Toropova A.P., Toropov A.A., Nantasenamat C. (2014): Large-scale QSAR study of aromatase inhibitors using SMILES- based descriptors. Chemometr. Intell. Lab. Syst. 138, 120-126. 


30) Richarz A.N., Cronin M.T.D., Madden J., Lubinski L., Mokshina E.,  Urbaszek P., 
Puzyn T., Kuz’min V. (2013): Toxicity of nanomaterials: Availability and suitability of data for the development of in silico models. Toxicology Letters 221, 246.

31) Leonis G., Steinbrecher T., Papadopoulos M. G. (2013): A Contribution to the Drug Resistance Mechanism of Darunavir, Amprenavir, Indinavir, and Saquinavir Complexes with HIV-1 Protease Due to Flap Mutation I50V: A Systematic MM–PBSA and Thermodynamic Integration Study. J. Chem. Inf. Model. 53, 2141-2153.

NanoPUZZLES Stakeholder Event

The NanoPUZZLES Stakeholder Event was organised on 10th July 2015 as a part of the Nanotexnology 2015 Conference in Porto Palace Hotel (Dock Six I Conference Room), Thessaloniki, Greece, together with the other 5 Modelling Projects Consortia of the EU FP7: PreNanoTox, ModENPTox, MembraneNanoPart, MODERN and eNanoMapper.

The aim of the Stakeholder Event was to bring together various interested parties from: academia, industry, health and environmental authorities, as well as the general audience,
to present the outcomes of each project due to:

• solicit the perspectives of external stakeholders regarding the computational approaches developed within all participating FP7 EU projects and
• identify the benefits (values) they offer to the stakeholders.

The course of the event was as follows:

09:00 – 09:10  Welcoming and presentation of the Event Programme, Katarzyna Dembowska (EU FP7 NanoPUZZLES)
09:10 – 09:20 Introduction of the participating projects consortia and the NanoSafety Cluster, prof. Rafi Korenstein (EU FP7 PreNanoTox)
09:20 – 10:15  Short – (5-8 minutes) – presentations of the 6 projects outcomes by their coordinators (‘elevator pitch’ style)
10:15 – 11:15  Work in 4 Groups: all participants were divided into four groups (mixed between the projects and other participants) and worked for 20 minutes, according to the following plan:

• Short introduction of each participant
• Choosing of the moderator of the group, who was later presenting the final outcome
• Identification of the values provided by all the modelling projects for the given group of stakeholders:

1. Group I: SCIENTISTS
2. Group II: AUTHORITIES
3. Group III: INDUSTRY
4. Group IV: CITIZENS.

CONCLUSIONS FROM WORK IN GROUPS:

Group I: Identification of the values provided for SCIENTISTS, Moderator: Philip Doganis (EU FP7 eNanoMapper)
Summary and conclusions (I) - values provided for:

A) Experimentalists: data collection, interpretation of experiments, focus experiments on a direction, less experiments, less in vivo, less in vivo - ethics gains, validate data through outlier identyfication - spot errors or gaps in theory;

B) Modelers: use the models, software development, intra-project ispiration, critical review - constructive feedback;

C) Risk assessment: prioritization, proof of concept, extending knowledge, peace of mind, more knowledge - less cost, ethics, tools for risk assessment;

D) Development of new products/materials: guide design, predict property;

E) Future research: proof of concept, future directions, alignment, natural selection;

G) Curriculum development: reflect recent research, add cutting-edge knowledge.

Group II: Identification of the values provided for AUTHORITIES, Moderator: Lara Lamon (EC JRC)
Summary and conclusions (II):

The discussion was about what is the relevance of the activities carried out so far in the FP7 research projects with respect to European regulation on chemicals safety assessment.
While chemicals safety is addressed by several regulations, the subgroup considered REACH as the reference chemicals and products regulation: added values from the represented FP7 projects and future steps to go forward to support regulating nanomaterials (NMs) and their use in products were discussed.

It was pointed out that the role of industry should be highly considered in developing any tool for NMs assessment because of the role industry plays in innovation-driven economy and because of its knowledge on NMs embedded in products. One way would be to conceive a decision making tool for chemicals and nanomaterials assessment that is accessible to both industry and regulators. This tool should provide a quantitative risk estimate with the possibility to identify a threshold value that allows estimating the safety of NMs. Between the relevant aspects that should be taken into account by this tool are (eco)toxicological endpoints and (bio)persistence/biodurability. The precautionary principle should be taken into consideration in quantifying risks. Another important aspect is related to the behaviour of NMs in composites and mixtures and how this affects exposure to humans and the environment. Risk estimates and threshold values for the assessment of a chemical or of a product as safe should be based on existing available and reliable data, considering the state of the art in testing protocols in the field of nanotechnology. A first step towards such a shared tool consists in the creation of a database populated with transparent and reliable information (toxicological and ecotoxicological endpoints, physicochemical characterisation, lifecycle-based exposure analysis) accessible to both industry and regulators.

FP7 projects represented at the NanoPUZZLES stakeholder event contribute on this aspect:
• eNanoMapper provides a database that takes into account the IUCLID format, thus enabling data transfer from and to IUCLID5
• ModEnpTox provides an initial tool for addressing ADME and developed a classifier that aims at linking physicochemical properties of NMs to their toxicity
• NanoPUZZLES created a database on cytotoxicity and cellular uptake and proposes tools for predictive toxicology
• PreNanoTox provides methodologies of automated information extraction, including data quality evaluation.

An integration of all the databases provided by the different projects is desirable, and could be made available to both industry and regulators for conducting, validating and supporting their assessments.

Group III: Identification of the values provided for INDUSTRY, Moderator: Thorsten Auth (FP7 PreNanoTox)
Summary and conclusions (III):

Relevant industries:

  • nanotechnology producing companies
  • pharmaceutical industry
  • companies related to nanosafety
  • food industry (e. g. mayonnaise)
  • cosmetics industry (e. g. sun cream)
  • antibacterial materials (e. g. silver).

Value added by the research within the NanoSafety Cluster for stakeholders from industry:

  • money: save costs due to failures because of nanosafety issues,
  • fosters nanotechnology: our research reduces the barrier for new companies to enter the market, because it helps to identify risks at an early stage (orders of magnitude higher costs in vivo compared with in vitro and computer modelling),
  • scientific results: can be used also in other contexts than nanosafety,
  • PR/helps to get products accepted by customers:

    • reduces number of animal tests,
    • assures customers that the products are save (e. g. self-cleaning paint),
    • customers pay for values and not for products;
  • knowledge transfer between industry and academia,
  • tools: only useful for industry when well developed, current stage is proof of concept,
  • enables research: e. g. in cosmetics industry, animal tests are not allowed.
  •  

Group IV: Identification of the values provided for CITIZENS, Moderator: Vladimir Lobaskin (EU FP7 MembraneNanoPart)
Summary and conclusions (IV):

Participants think that one of the tasks of the nanotox research is to address the lack of awareness of the public of the potential hazards related to nanomaterials and counteract the related controversy, thus the following several points that specify the value of the nanotox research for the general public were identified:

  1. The research into the nanotoxicity mechanisms will allow industry to avoid dangerous technologies and materials and deliver better and safer consumer products with new functionalities enables by nanomaterials.
  2. The understanding of the mechanisms of hazardous effects of nanomaterials will facilitate the introduction of safer work practices at industries.
  3. The understanding of the toxic action of nanomaterials and their uptake mechanisms can be used in nanomedicine for drug delivery, diagnostics and advanced therapies.

To value of the nanotox research can be made clear using:

  • educational programmes in nanoscience/technology included in the secondary school science programmes,
  • educational materials in media, in particular in science/health programmes
  • discussing the balance of harm/value in the  introduction of nanomaterials.

In return, the educated awareness of the general public of the dangers of nanomaterials and their limits will lead to lobbying research in the field.
 

Final Conference of the NanoPUZZLES project

The Final Conference of the NanoPUZZLES project was called: CompNanoTox2015 Conference and it was organised together by 6 modelling projects consortia (NanoPUZZLES, eNanoMapper, ModENPTox, MODERN, MembraneNanoPart, PreNanoTox) and MODENA COST ACTION project. There was created a separate website dedicated to this event: www.compnanotox2015.eu . The conference took place in Benahavis (close to Malaga) in Spain, from 4th to 6th November 2015.

NanoPUZZLES project consortium was responsible for the overall coordination of the event organisation, design of the conference logo, content of the conference website, the book of abstracts and the registration of participants as well as the overall smooth course of the conference.

The main purpose of the conference was to disseminate the results and integrate the European projects focused on developing computational methods for toxicological risk assessment of engineered nanoparticles.

CompNanoTox2015 conference was attended by 92 persons in total:

• two Invited Speakers (Professor Jerzy Leszczynski and Professor Gunter Oberdorster, both from USA)
• 39 members of the EU COST MODENA Project
• 5 – eNanoMapper Project
• 5 – MembraneNanoPart Project
• 3 – ModEnpTox Project
• 8 – MODERN Project
• 19 – NanoPUZZLES Project
• 3 – PreNanoTox Project
• and 8 other participants.

All participants had an excellent opportunity to share and exchange knowledge, experience and the scientific results, as a summary of our three years’ work and inspiration for future research:
• two Keynote Lectures
• 25 platform presentations
• a Panel Discussion on further development of modelling methods in nanotoxicity from the stakeholders’ perspective
• and 21 poster presentations.