In silico modelling for predicting the cationic hydrophobicity and cytotoxicity of ionic liquids towards the Leukemia rat cell line, Vibrio fischeri and Scenedesmus vacuolatus based on molecular interaction potentials of ions - Publikacja - MOST Wiedzy

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In silico modelling for predicting the cationic hydrophobicity and cytotoxicity of ionic liquids towards the Leukemia rat cell line, Vibrio fischeri and Scenedesmus vacuolatus based on molecular interaction potentials of ions

Abstrakt

In this study we present prediction models for estimating in silico the cationic hydrophobicity and the cytotoxicity (log [1/EC50]) of ionic liquids (ILs) towards the Leukemia rat cell line (IPC-81), the marine bacterium Vibrio fischeri and the limnic green algae Scenedesmus vacuolatus using linear free energy relationship (LFER) descriptors computed by COSMO calculations. The LFER descriptors used for the prediction model (i.e. excess molar refraction (E), dipolarity/polarizability (S), hydrogen-bonding acidity (A), hydrogen-bonding basicity (B) and McGowan volume (V)) were calculated using sub-descriptors (sig2, sig3, HBD3, HBA4, MR, and volume) derived from COSMO–RS, COSMO and OBPROP. With the combination of two solute descriptors (B, V) of the cation we were able to predict cationic hydrophobicity values (log ko ) with r 2 = 0.987 and standard error (SE) = 0.139 log units. By using the calculated log k o values, we were able to deduce a linear toxicity prediction model. In the second prediction study for the cytotoxicity of ILs, analysis of descriptor sensitivity helped us to determine that the McGowan volume (V) terms of the cation was the most important predictor of cytotoxicity and to simplify prediction models for cytotoxicity of ILs towards the IPC-81 (r 2 of 0.778, SE of 0.450 log units), Vibrio fischeri (r 2 of 0.762, SE of 0.529 log units) and Scenedesmus vacuolatus (r 2 of 0.776, SE of 0.825 log units). The robustness and predictivity of the two models for IPC-81 and Vibrio fischeri were checked by comparing the calculated SE and r 2 (coefficient of determination) values of the test set.

Autorzy (9)

  • Zdjęcie użytkownika  Chul-Woong Cho

    Chul-Woong Cho

    • University of Bremen Centre for Environmental Research and Sustainable Technology (UFT)
  • Zdjęcie użytkownika  Johannes Ranke

    Johannes Ranke

    • University of Bremen Centre for Environmental Research and Sustainable Technology (UFT)
  • Zdjęcie użytkownika  Jurgen Arning

    Jurgen Arning

    • University of Bremen Centre for Environmental Research and Sustainable Technology (UFT)
  • Zdjęcie użytkownika  Jorg THöMING

    Jorg THöMING

    • University of Bremen Centre for Environmental Research and Sustainable Technology (UFT)
  • Zdjęcie użytkownika  Ulrich Preiss

    Ulrich Preiss

    • Ruhr–Universität Bochum Interdisciplinary Centre for Advanced Materials Simulation (ICAMS)
  • Zdjęcie użytkownika  M. Diedenhofen

    M. Diedenhofen

    • COSMOlogic GmbH & Co. KG COSMOlogic GmbH & Co. KG
  • Zdjęcie użytkownika  Ingo Krossing

    Ingo Krossing

    • University of Freiburg Institut für Anorganische und Analytische Chemie
  • Zdjęcie użytkownika  Stefan Stolte

    Stefan Stolte

    • University of Bremen Centre for Environmental Research and Sustainable Technology (UFT)

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Kategoria:
Publikacja w czasopiśmie
Typ:
artykuł w czasopiśmie wyróżnionym w JCR
Opublikowano w:
SAR AND QSAR IN ENVIRONMENTAL RESEARCH nr 24, wydanie 10, strony 863 - 882,
ISSN: 1062-936X
Język:
angielski
Rok wydania:
2013
Opis bibliograficzny:
Cho C., Ranke J., Arning J., Thöming J., Preiss U., Jungnickel C., Diedenhofen M., Krossing I., Stolte S.: In silico modelling for predicting the cationic hydrophobicity and cytotoxicity of ionic liquids towards the Leukemia rat cell line, Vibrio fischeri and Scenedesmus vacuolatus based on molecular interaction potentials of ions// SAR AND QSAR IN ENVIRONMENTAL RESEARCH. -Vol. 24, iss. 10 (2013), s.863-882
Weryfikacja:
Politechnika Gdańska

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