Design of polyPEPTIdes diblock copolymers as emulsifiers to produce safe, controlled and reliable novel stimuli-responsive nanoCAPSules for skin care applications

Deliverables

Websites, patent fillings, videos etc. (3)

New CORAL models available on the CORAL website

Implementation of the new software to the CORAL website

Project website

Visual identity, including Brochure, presentation, poster, leaflet

Documents, reports (4)

Dissemination strategy

Open access summary report

Master document with all data required for nanomaterials for product registration and validation

Document template with all the requirements to assess the safety of ENM

Report on pre-normative solution for standardization of identified gaps

Report that describes suitable solutions for the standardization of the characterization of smart ENM that will be submitted to ESN to establish new norms and protocols for these new materials

Publications

Peer reviewed articles (15)

Monte Carlo-based quantitative structure-activity relationship models for toxicity of organic chemicals to Daphnia magna

Author(s): Alla P. Toropova, Andrey A. Toropov, Aleksandar M. Veselinović, Jovana B. Veselinović, Danuta Leszczynska, Jerzy Leszczynski
Published in: Environmental Toxicology and Chemistry, 35/11, 2016, Page(s) 2691-2697, ISSN 0730-7268
Publisher: Society of Environmental Toxicology and Chemistry
DOI: 10.1002/etc.3466

CORAL: Binary classifications (active/inactive) for drug-induced liver injury

Author(s): Alla P. Toropova, Andrey A. Toropov
Published in: Toxicology Letters, 268, 2017, Page(s) 51-57, ISSN 0378-4274
Publisher: Elsevier BV
DOI: 10.1016/j.toxlet.2017.01.011

Monte Carlo method for predicting of cardiac toxicity: hERG blocker compounds

Author(s): Marco Gobbi, Marten Beeg, Mariya A. Toropova, Andrey A. Toropov, Mario Salmona
Published in: Toxicology Letters, 250-251, 2016, Page(s) 42-46, ISSN 0378-4274
Publisher: Elsevier BV
DOI: 10.1016/j.toxlet.2016.04.010

Preparation of oil-in-water nanoemulsions at large-scale using premix membrane emulsification and Shirasu Porous Glass (SPG) membranes

Author(s): Océane Alliod, Jean-Pierre Valour, Sébastien Urbaniak, Hatem Fessi, Damien Dupin, Catherine Charcosset
Published in: Colloids and Surfaces A: Physicochemical and Engineering Aspects, 557, 2018, Page(s) 76-84, ISSN 0927-7757
Publisher: Elsevier BV
DOI: 10.1016/j.colsurfa.2018.04.045

Odor threshold prediction by means of the Monte Carlo method

Author(s): Andrey A. Toropov, Alla P. Toropova, Luigi Cappellini, Emilio Benfenati, Enrico Davoli
Published in: Ecotoxicology and Environmental Safety, 133, 2016, Page(s) 390-394, ISSN 0147-6513
Publisher: Academic Press
DOI: 10.1016/j.ecoenv.2016.07.039

The Utilization of the Monte Carlo Technique for Rational Drug Discovery

Author(s): Mariya A. Toropova, Ivan RaŠka, Andrey A. Toropov, Mária RaŠková
Published in: Combinatorial Chemistry & High Throughput Screening, 19/8, 2016, Page(s) 676-687, ISSN 1386-2073
Publisher: Bentham Science Publishers
DOI: 10.2174/1386207319666160725145852

CORAL Software: Analysis of Impacts of Pharmaceutical Agents Upon Metabolism via the Optimal Descriptors

Author(s): Mariya A. Toropova, Ivan Raska Jr, Alla P. Toporova, Maria Raskova
Published in: Current Drug Metabolism, 18/6, 2017, ISSN 1389-2002
Publisher: Bentham Science Publishers
DOI: 10.2174/1389200218666170301105916

Utilization of the Monte Carlo Method to Build up QSAR Models for Hemolysis and Cytotoxicity of Antimicrobial Peptides

Author(s): Alla P. Toropova, Andrey A. Toropov, Marten Beeg, Marco Gobbi, Mario Salmona
Published in: Current Drug Discovery Technologies, 14/4, 2017, ISSN 1570-1638
Publisher: Bentham Science Publishers
DOI: 10.2174/1570163814666170525114128

Towards predicting the solubility of CO 2 and N 2 in different polymers using a quasi-SMILES based QSPR approach

Author(s): A. A. Toropov, A. P. Toropova, S. Begum, P. G. R. Achary
Published in: SAR and QSAR in Environmental Research, 27/4, 2016, Page(s) 293-301, ISSN 1062-936X
Publisher: Taylor & Francis
DOI: 10.1080/1062936X.2016.1172666

Quasi-SMILES and nano-QFPR: The predictive model for zeta potentials of metal oxide nanoparticles

Author(s): Andrey A. Toropov, P. Ganga Raju Achary, Alla P. Toropova
Published in: Chemical Physics Letters, 660, 2016, Page(s) 107-110, ISSN 0009-2614
Publisher: Elsevier BV
DOI: 10.1016/j.cplett.2016.08.018

Quasi-SMILES as a tool to utilize eclectic data for predicting the behavior of nanomaterials

Author(s): Alla P. Toropova, Andrey A. Toropov, Serena Manganelli, Caterina Leone, Diego Baderna, Emilio Benfenati, Roberto Fanelli
Published in: NanoImpact, 1, 2016, Page(s) 60-64, ISSN 2452-0748
Publisher: Elsevier
DOI: 10.1016/j.impact.2016.04.003

The Monte Carlo technique as a tool to predict LOAEL

Author(s): Jovana B. Veselinović, Aleksandar M. Veselinović, Alla P. Toropova, Andrey A. Toropov
Published in: European Journal of Medicinal Chemistry, 116, 2016, Page(s) 71-75, ISSN 0223-5234
Publisher: Elsevier BV
DOI: 10.1016/j.ejmech.2016.03.075

CORAL and Nano-QFAR: Quantitative feature – Activity relationships (QFAR) for bioavailability of nanoparticles (ZnO, CuO, Co 3 O 4 , and TiO 2 )

Author(s): Alla P. Toropova, Andrey A. Toropov, Danuta Leszczynska, Jerzy Leszczynski
Published in: Ecotoxicology and Environmental Safety, 139, 2017, Page(s) 404-407, ISSN 0147-6513
Publisher: Academic Press
DOI: 10.1016/j.ecoenv.2017.01.054

Nano-QSAR in cell biology: Model of cell viability as a mathematical function of available eclectic data

Author(s): Alla P. Toropova, Andrey A. Toropov
Published in: Journal of Theoretical Biology, 416, 2017, Page(s) 113-118, ISSN 0022-5193
Publisher: Academic Press
DOI: 10.1016/j.jtbi.2017.01.012

A quasi-SMILES based QSPR Approach towards the prediction of adsorption energy of Ziegler − Natta catalysts for propylene polymerization

Author(s): P. Ganga Raju Achary, Sanija Begum, Alla P. Toropova, Andrey A. Toropov
Published in: Materials Discovery, 5, 2016, Page(s) 22-28, ISSN 2352-9245
Publisher: Elsevier
DOI: 10.1016/j.md.2016.12.003

Book chapters (2)

Development of Monte Carlo Approaches in Support of Environmental Research

Author(s): Alla P. Toropova, Andrey A. Toropov, Emilio Benfenati, Robert Rallo, Danuta Leszczynska, Jerzy Leszczynski
Published in: Advances in QSAR Modeling, 24, 2017, Page(s) 453-469, ISBN 978-3-319-56849-2
Publisher: Springer International Publishing
DOI: 10.1007/978-3-319-56850-8_12

Quasi-SMILES as a Novel Tool for Prediction of Nanomaterials′ Endpoints

Author(s): A.P. Toropova, A.A. Toropov, A.M. Veselinović, J.B. Veselinović, D. Leszczynska, J. Leszczynski
Published in: Multi-Scale Approaches in Drug Discovery, 2017, Page(s) 191-221, ISBN 9780-081011294
Publisher: Elsevier
DOI: 10.1016/B978-0-08-101129-4.00008-4

Non-peer reviewed articles (2)

Quasi-SMILES for Nano-QSAR Prediction of Toxic Effect of Al2O3 Nanoparticles

Author(s): Alla P. Toropova, P. Ganga Raju Achary, Andrey A. Toropov
Published in: Journal of Nanotoxicology and Nanomedicine, 1 10.4018/JNN.2016 http://services.igi-global.com/resolvedoi/resolve.aspx?doi=10.4018/JNN.2016/1, 2016, Page(s) 17-28, ISSN 2379-7452
Publisher: IGI Publishing
DOI: 10.4018/JNN.2016010102

Assessment of nano-QSPR models of organic contaminant absorption by carbon nanotubes for ecological impact studies

Author(s): Alla P. Toropova, Andrey A. Toropov
Published in: Materials Discovery, 4, 2016, Page(s) 22-28, ISSN 2352-9245
Publisher: Elsevier
DOI: 10.1016/j.md.2016.03.003