Development of a novel mathematical model using a group contribution method for prediction of ionic liquid toxicities

M. Ismail Hossain; Brahim Belhaouari Samir; Mohanad El-Harbawi; Asiah Nusaibah Masri; M. I. Abdul Mutalib; Glenn Hefter; Chun Yang Yin

doi:10.1016/j.chemosphere.2011.06.088

Development of a novel mathematical model using a group contribution method for prediction of ionic liquid toxicities

M. Ismail Hossain, Brahim Belhaouari Samir, Mohanad El-Harbawi, Asiah Nusaibah Masri, M. I. Abdul Mutalib, Glenn Hefter, Chun Yang Yin^*

^*Corresponding author for this work

Research output: Contribution to journal › Article › peer-review

68 Citations (Scopus)

Abstract

A new mathematical model has been developed that expresses the toxicities (EC₅₀ values) of a wide variety of ionic liquids (ILs) towards the freshwater flea Daphnia magna by means of a quantitative structure-activity relationship (QSAR). The data were analyzed using summed contributions from the cations, their alkyl substituents and anions. The model employed multiple linear regression analysis with polynomial model using the MATLAB software. The model predicted IL toxicities with R²=0.974 and standard error of estimate of 0.028. This model affords a practical, cost-effective and convenient alternative to experimental ecotoxicological assessment of many ILs.

Original language	English
Pages (from-to)	990-994
Number of pages	5
Journal	Chemosphere
Volume	85
Issue number	6
DOIs	https://doi.org/10.1016/j.chemosphere.2011.06.088
Publication status	Published - Oct 2011
Externally published	Yes

Keywords

Daphnia magna
Ecotoxicity
Group contribution method
Ionic liquids
MATLAB
QSAR

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10.1016/j.chemosphere.2011.06.088

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title = "Development of a novel mathematical model using a group contribution method for prediction of ionic liquid toxicities",

abstract = "A new mathematical model has been developed that expresses the toxicities (EC50 values) of a wide variety of ionic liquids (ILs) towards the freshwater flea Daphnia magna by means of a quantitative structure-activity relationship (QSAR). The data were analyzed using summed contributions from the cations, their alkyl substituents and anions. The model employed multiple linear regression analysis with polynomial model using the MATLAB software. The model predicted IL toxicities with R2=0.974 and standard error of estimate of 0.028. This model affords a practical, cost-effective and convenient alternative to experimental ecotoxicological assessment of many ILs.",

keywords = "Daphnia magna, Ecotoxicity, Group contribution method, Ionic liquids, MATLAB, QSAR",

author = "\{Ismail Hossain\}, M. and Samir, \{Brahim Belhaouari\} and Mohanad El-Harbawi and Masri, \{Asiah Nusaibah\} and \{Abdul Mutalib\}, \{M. I.\} and Glenn Hefter and Yin, \{Chun Yang\}",

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AU - Ismail Hossain, M.

AU - Samir, Brahim Belhaouari

AU - El-Harbawi, Mohanad

AU - Masri, Asiah Nusaibah

AU - Abdul Mutalib, M. I.

AU - Hefter, Glenn

AU - Yin, Chun Yang

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AB - A new mathematical model has been developed that expresses the toxicities (EC50 values) of a wide variety of ionic liquids (ILs) towards the freshwater flea Daphnia magna by means of a quantitative structure-activity relationship (QSAR). The data were analyzed using summed contributions from the cations, their alkyl substituents and anions. The model employed multiple linear regression analysis with polynomial model using the MATLAB software. The model predicted IL toxicities with R2=0.974 and standard error of estimate of 0.028. This model affords a practical, cost-effective and convenient alternative to experimental ecotoxicological assessment of many ILs.

KW - Daphnia magna

KW - Ecotoxicity

KW - Group contribution method

KW - Ionic liquids

KW - MATLAB

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Development of a novel mathematical model using a group contribution method for prediction of ionic liquid toxicities

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Keywords

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