A Spectral-SAR Model for the Anionic-Cationic Interaction in Ionic Liquids: Application to Vibrio fischeri Ecotoxicity
Within the recently launched the spectral-structure activity relationship (S-SAR)analysis, the vectorial anionic-cationic model of a generic ionic liquid is proposed, alongwith the associated algebraic correlation factor in terms of the measured and predictedactivity norms. The reliability of the pr...
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2007-08-01
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doaj-0597d2c26f3944e79a194b660b4ae61f2020-11-25T00:33:43ZengMDPI AGInternational Journal of Molecular Sciences1422-00672007-08-018884286310.3390/i8080842A Spectral-SAR Model for the Anionic-Cationic Interaction in Ionic Liquids: Application to Vibrio fischeri EcotoxicityVasile OstafeMihai V. PutzAna-Maria LacrămăWithin the recently launched the spectral-structure activity relationship (S-SAR)analysis, the vectorial anionic-cationic model of a generic ionic liquid is proposed, alongwith the associated algebraic correlation factor in terms of the measured and predictedactivity norms. The reliability of the present scheme is tested by assessing the Hanschfactors, i.e. lipophylicity, polarizability and total energy, to predict the ecotoxicityendpoints of wide types of ionic liquids with ammonium, pyridinium, phosphonium,choline and imidazolium cations on the aquatic bacteria Vibrio fischeri. The results, whileconfirming the cationic dominant influence when only lipophylicity is considered,demonstrate that the anionic effect dominates all other more specific interactions. It wasalso proved that the S-SAR vectorial model predicts considerably higher activity for theionic liquids than for its anionic and cationic subsystems separately, in all consideredcases. Moreover, through applying the least norm-correlation path principle, the completetoxicological hierarchies are presented, unfolding the ecological rules of combined cationicand anionic influences in ionic liquid toxicity.http://www.mdpi.com/1422-0067/8/8/842/S-SARvectorial summationalgebraic correlation factorthe least path principle. |
collection |
DOAJ |
language |
English |
format |
Article |
sources |
DOAJ |
author |
Vasile Ostafe Mihai V. Putz Ana-Maria Lacrămă |
spellingShingle |
Vasile Ostafe Mihai V. Putz Ana-Maria Lacrămă A Spectral-SAR Model for the Anionic-Cationic Interaction in Ionic Liquids: Application to Vibrio fischeri Ecotoxicity International Journal of Molecular Sciences S-SAR vectorial summation algebraic correlation factor the least path principle. |
author_facet |
Vasile Ostafe Mihai V. Putz Ana-Maria Lacrămă |
author_sort |
Vasile Ostafe |
title |
A Spectral-SAR Model for the Anionic-Cationic Interaction in Ionic Liquids: Application to Vibrio fischeri Ecotoxicity |
title_short |
A Spectral-SAR Model for the Anionic-Cationic Interaction in Ionic Liquids: Application to Vibrio fischeri Ecotoxicity |
title_full |
A Spectral-SAR Model for the Anionic-Cationic Interaction in Ionic Liquids: Application to Vibrio fischeri Ecotoxicity |
title_fullStr |
A Spectral-SAR Model for the Anionic-Cationic Interaction in Ionic Liquids: Application to Vibrio fischeri Ecotoxicity |
title_full_unstemmed |
A Spectral-SAR Model for the Anionic-Cationic Interaction in Ionic Liquids: Application to Vibrio fischeri Ecotoxicity |
title_sort |
spectral-sar model for the anionic-cationic interaction in ionic liquids: application to vibrio fischeri ecotoxicity |
publisher |
MDPI AG |
series |
International Journal of Molecular Sciences |
issn |
1422-0067 |
publishDate |
2007-08-01 |
description |
Within the recently launched the spectral-structure activity relationship (S-SAR)analysis, the vectorial anionic-cationic model of a generic ionic liquid is proposed, alongwith the associated algebraic correlation factor in terms of the measured and predictedactivity norms. The reliability of the present scheme is tested by assessing the Hanschfactors, i.e. lipophylicity, polarizability and total energy, to predict the ecotoxicityendpoints of wide types of ionic liquids with ammonium, pyridinium, phosphonium,choline and imidazolium cations on the aquatic bacteria Vibrio fischeri. The results, whileconfirming the cationic dominant influence when only lipophylicity is considered,demonstrate that the anionic effect dominates all other more specific interactions. It wasalso proved that the S-SAR vectorial model predicts considerably higher activity for theionic liquids than for its anionic and cationic subsystems separately, in all consideredcases. Moreover, through applying the least norm-correlation path principle, the completetoxicological hierarchies are presented, unfolding the ecological rules of combined cationicand anionic influences in ionic liquid toxicity. |
topic |
S-SAR vectorial summation algebraic correlation factor the least path principle. |
url |
http://www.mdpi.com/1422-0067/8/8/842/ |
work_keys_str_mv |
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