Journal of
Environmental Chemistry and Ecotoxicology

  • Abbreviation: J. Environ. Chem. Ecotoxicol.
  • Language: English
  • ISSN: 2141-226X
  • DOI: 10.5897/JECE
  • Start Year: 2009
  • Published Articles: 173

Full Length Research Paper

Computational study of environmental fate of ionic liquids using conductor-like screening model for real solvents (COSMO-RS) method

Zakari, A. Y
  • Zakari, A. Y
  • Department of Chemical Engineering, Ahmadu Bello University Zaria, Nigeria
  • Google Scholar
Waziri, S. M
  • Waziri, S. M
  • Department of Chemical Engineering, Ahmadu Bello University Zaria, Nigeria
  • Google Scholar
Aderemi, B. O
  • Aderemi, B. O
  • Department of Chemical Engineering, Ahmadu Bello University Zaria, Nigeria
  • Google Scholar
Mustapha, S. I
  • Mustapha, S. I
  • Department of Chemical Engineering, Ahmadu Bello University Zaria, Nigeria
  • Google Scholar


  •  Accepted: 27 February 2013
  •  Published: 30 April 2013

Abstract

 

Conductor-like screening model for real solvents (COSMO-RS) method was used in screening 2106 potential ionic liquids as safer solvents to volatile n-dodecane used in plutonium and uranium extraction (PUREX). The octanol-water partition coefficient KOW, Bioconcentration factors (BCF) and Bioaccumulation of the ionic liquids were determined. From the results obtained, 111 of them have lower toxicity than the maximum permissible limits. The ionic liquids have very low KOW of less than 700 which is far lower than the maximum permissible limit of 104. The ionic liquids have lower value of the BCF than the maximum permissible limit of 250 μmol/L. n-dodecane on the other hand has a very high value of 93, 756.20 μmol/L which is far greater than the maximum permissible limit. A solvent with a BCF greater than 250 μmol/L is considered to have high bio-accumulation potential in organisms and therefore considered not eco friendly.

 

Key words: Ionic liquids, conductor-like screening model for real solvents (COSMO-RS), plutonium uranium extraction (PUREX), COSMOtherm, octanol-water partition coefficient.