TY  - JOUR
Y1  - 2011///
VL  - 85
UR  - https://www.scopus.com/inward/record.uri?eid=2-s2.0-80455155109&doi=10.1016%2fj.chemosphere.2011.06.088&partnerID=40&md5=36b8a0f544df1c77e4e458da70cc2117
A1  - Ismail Hossain, M.
A1  - Samir, B.B.
A1  - El-Harbawi, M.
A1  - Masri, A.N.
A1  - Abdul Mutalib, M.I.
A1  - Hefter, G.
A1  - Yin, C.-Y.
JF  - Chemosphere
KW  - Cost effectiveness; Ionic liquids; Linear regression; MATLAB; Toxicity
KW  -  Convenient alternatives; Daphnia magna; Ecotoxicity; Ecotoxicological assessment; Group contribution method; Multiple linear regression analysis; QSAR; Quantitative structure-activity relationships
KW  -  Computational chemistry
KW  -  alkyl group; anion; cation; ionic liquid
KW  -  anion; crustacean; data set; ecotoxicology; freshwater environment; ion; linearity; mathematical analysis; numerical model; quantitative analysis; regression analysis; software; toxicity
KW  -  article; computer program; cost effectiveness analysis; Daphnia; data analysis; ecotoxicology; mathematical model; multiple linear regression analysis; nonhuman; quantitative structure activity relation; toxicity
KW  -  Daphnia magna; Siphonaptera (fleas)
ID  - scholars2330
N2  - 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. © 2011 Elsevier Ltd.
IS  - 6
SN  - 00456535
PB  - Elsevier Ltd
EP  - 994
AV  - none
TI  - Development of a novel mathematical model using a group contribution method for prediction of ionic liquid toxicities
SP  - 990
N1  - cited By 62
ER  -