Projects funded by the NCN

Information on the principal investigator and host institution

Information of the project and the call

Keywords

Equipment

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Computational Risk Assessment of ionic liquids Before their use in new technologies (CRAB)

2012/05/E/NZ7/01148

Keywords:

ionic liquids computational methods risk assessment QSAR QSPR-MM models

Descriptors:

  • NZ7_2: Environment and health risks

Panel:

NZ7 - Diagnostic tools, therapies and public health: public health, epidemiology, environmental health risks and occupational medicine, medical ethics, drug discovery and therapies, pharmacology

Host institution :

Uniwersytet Gdański

woj. pomorskie

Other projects carried out by the institution 

Principal investigator (from the host institution):

dr hab. Tomasz Puzyn 

Number of co-investigators in the project: 5

Call: SONATA BIS 1 - announced on 2012-03-15

Amount awarded: 1 256 026 PLN

Project start date (Y-m-d): 2013-02-05

Project end date (Y-m-d): 2019-01-04

Project duration:: 71 months (the same as in the proposal)

Project status: Project settled

Equipment purchased [PL]

  1. Program komputerowy Statistica (8 000 PLN)
  2. Program komputerowy Matlab. (4 szt.) (34 560 PLN)
  3. Stacja robocza z procesorem ni gorszym niż Intel Xeon X5680 3.30 GHz QPI 6,4 GT/s cache 12 MB, płyta Socet LGA1366 Asus P6T7 WS SUPERCOMPUTER, pamięć DIMM PC-2000 DDR3 8GB Kingston KHX2000C9D3T1K2/8GX HyperX, 2 x karta graficzna GeForce GTS 450 1GB HDMI&DVI Gigabyte, dysk twardy HDD Solid State Drive 2.5" 300GB SSD 320 Series MLC Serial ATA Intel, karta sieciowa INTEL Gigabit Pro/1000GT, nagrywarka CD/DVD r/RW Samsung SE-S084C, obudowa Tracer PROTON TRO-112 400W, klawiatura standard USB, mysz laserowa USB, monitor LCD 23". (15 000 PLN)
  4. Program ADF (2 szt.) (8 358 PLN)
  5. Program SCIGRESS.
  6. Stacja robocza z procesorem nie gorszym niż Intel Xeon X5680 3.30 GHz QPI 6,4 GT/s cache 12 MB, płyta Socet LGA1366 Asus P6T7 WS SUPERCOMPUTER, pamięć DIMM PC-2000 DDR3 8GB Kingston KHX2000C9D3T1K2/8GX HyperX, 2 x karta graficzna GeForce GTS 450 1GB HDMI&DVI Gigabyte, dysk twardy HDD Solid State Drive 2.5" 300GB SSD 320 Series MLC Serial ATA Intel, karta sieciowa INTEL Gigabit Pro/1000GT, nagrywarka CD/DVD r/RW Samsung SE-S084C, obudowa Tracer PROTON TRO-112 400W, klawiatura standard USB, mysz laserowa USB, monitor LCD 23". (2 szt.) (30 000 PLN)
  7. programy komputerowe DRAGON i CODESSA (2 szt.) (19 200 PLN)
  8. Program komputerowy GaussVie (2 szt.) (9 000 PLN)
  9. Programu Gaussian (2 szt.) (63 328 PLN)
  10. Programu PLS Toolbox (2 szt.) (5 440 PLN)

Information in the final report

  • Publication in academic press/journals (12)
  • Book publications / chapters in book publications (1)
  1. How the structure of ionic liquids affects its toxicity to vibrio Fischeri?
    Authors:
    Monika Grzonkowska, Anita Sosnowska, Maciej Barycki, Anna Rybinska, Tomasz Puzyn
    Academic press:
    Chemosphere (rok: 2016, tom: 159, strony: 199-207), Wydawca: Elsevier
    Status:
    Published
    DOI:
    10.1016/j.chemosphere.2016.06.004 - link to the publication
  2. Towards designing environmentally safe ionic liquids: Influence of cation structure
    Authors:
    Sosnowska A., Barycki M., Zaborowska M., Rybinska A., Puzyn T.
    Academic press:
    Green Chemistry (rok: 2014, tom: 16, strony: 4749-4757), Wydawca: Royal Society of Chemistry
    Status:
    Published
    DOI:
    10.1039/C4GC00526K - link to the publication
  3. Which structural features stand behind micelization of ionic liquids? Quantitative Structure-Property Relationship studies
    Authors:
    Maciej Barycki, Anita Sosnowska, Tomasz Puzyn
    Academic press:
    Journal of Colloid and Interface Science (rok: 2017, tom: 487, strony: 475-783), Wydawca: Elsevier
    Status:
    Published
    DOI:
    10.066 - link to the publication
  4. Multi-Objective Genetic Algorithm (MOGA) As a Feature Selecting Strategy in the Development of Ionic Liquids' Quantitative Toxicity− Toxicity Relationship Models
    Authors:
    Maciej Barycki, Anita Sosnowska, Karolina Jagiello, and Tomasz Puzyn
    Academic press:
    Journal of Chemical Information and Modeling (rok: 2018, tom: 58, strony: 2467-2476), Wydawca: ACS Publications
    Status:
    Published
    DOI:
    10.1021/acs.jcim.8b00378 - link to the publication
  5. AquaBoxIL – a computational tool for determining the environmental distribution profile of ionic liquids
    Authors:
    Maciej Barycki, Anita Sosnowska, Tomasz Puzyn
    Academic press:
    Green Chemistry (rok: 2018, tom: 20, strony: 3359- 3371), Wydawca: Royal Society of Chemistry
    Status:
    Published
    DOI:
    10.1039/C8GC01582A - link to the publication
  6. Prediction of dielectric constant of ionic liquids
    Authors:
    Anna Rybinska-Fryca, Anita Sosnowska, Tomasz Puzyn
    Academic press:
    Journal of Molecular Liquids (rok: 2018, tom: 260, strony: 57-64), Wydawca: Elsevier
    Status:
    Published
    DOI:
    10.1016/j.molliq.2018.03.080 - link to the publication
  7. Geometry optimization method vs. predictive ability in QSPR modeling for ionic liquids
    Authors:
    Anna Rybinska, Anita Sosnowska, Maciej Barycki, Tomasz Puzyn
    Academic press:
    Journal of Computer-Aided Molecular Design (rok: 2016, tom: -, strony: 45303), Wydawca: Springer
    Status:
    Published
    DOI:
    10.1007/s10822-016-9894-3 - link to the publication
  8. Global versus local QSAR models for predicting ionic liquids toxicity against IPC-81 leukemia rat cell line: The predictive ability
    Authors:
    Anita Sosnowska, Monika Grzonkowska, Tomasz Puzyn
    Academic press:
    Journal of Molecular Liquids (rok: 2017, tom: 231, strony: 333-340), Wydawca: Elsevier
    Status:
    Published
    DOI:
    10.1016/j.molliq.2017.02.025 - link to the publication
  9. ILPC - simple chemometric tool supporting the design of ionic liquids
    Authors:
    Maciej Barycki, Anita Sosnowska, Magdalena Piotrowska, Piotr Urbaszek, Anna Rybinska, Monika Grzonkowska, Tomasz Puzyn
    Academic press:
    Journal of Cheminformatics (rok: 2016, tom: 8, strony: 40-54), Wydawca: Springer
    Status:
    Published
    DOI:
    10.1186/s13321-016-0152-4 - link to the publication
  10. Filling environmental data gaps with QSPR for ionic liquids: Modelingn-octanol/water coefficient
    Authors:
    Anna Rybinska, Anita Sosnowska, Monika Grzonkowska, Maciej Barycki, Tomasz Puzyn
    Academic press:
    Journal of Hazardous Materials (rok: 2016, tom: 303, strony: 137-144), Wydawca: Elsevier
    Status:
    Published
    DOI:
    10.023 - link to the publication
  11. Representation of the Structure – A Key Point of Building QSR/QSPR Models for Ionic Liquids
    Authors:
    Rybinska-Fryca A., Sosnowska A., Puzyn T.
    Academic press:
    Materials (rok: 2020, tom: 13(11), strony: 2500), Wydawca: MDPI
    Status:
    Published
    DOI:
    10.3390/ma13112500 - link to the publication
  12. Virtual screening in the design of ionic liquids as environmentally safe bactericides
    Authors:
    Wyrzykowska Ewelina, Anna Rybinska-Fryca, Anita Sosnowska, Tomasz Puzyn
    Academic press:
    Green Chemistry (rok: 2019, tom: 21, strony: 1965-1973), Wydawca: Royal Society pf Chemistry
    Status:
    Published
    DOI:
    10.1039/C8GC03400A - link to the publication
  1. Chemoinformatic approaches to assess toxicity of ionic liquids
    Authors:
    Anita Sosnowska, Anna Rybinska-Fryca, Maciej Barycki, Karolina Jagiello, Tomasz Puzyn
    Book:
    Methods in Molecular Biology - Computational Toxicology (rok: 2018, tom: -, strony: 559-571), Wydawca: Springer
    Status:
    Published

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