eprintid: 2330
rev_number: 2
eprint_status: archive
userid: 1
dir: disk0/00/00/23/30
datestamp: 2023-11-09 15:50:32
lastmod: 2023-11-09 15:50:32
status_changed: 2023-11-09 15:42:31
type: article
metadata_visibility: show
creators_name: Ismail Hossain, M.
creators_name: Samir, B.B.
creators_name: El-Harbawi, M.
creators_name: Masri, A.N.
creators_name: Abdul Mutalib, M.I.
creators_name: Hefter, G.
creators_name: Yin, C.-Y.
title: Development of a novel mathematical model using a group contribution method for prediction of ionic liquid toxicities
ispublished: pub
keywords: Cost effectiveness; Ionic liquids; Linear regression; MATLAB; Toxicity, Convenient alternatives; Daphnia magna; Ecotoxicity; Ecotoxicological assessment; Group contribution method; Multiple linear regression analysis; QSAR; Quantitative structure-activity relationships, Computational chemistry, alkyl group; anion; cation; ionic liquid, anion; crustacean; data set; ecotoxicology; freshwater environment; ion; linearity; mathematical analysis; numerical model; quantitative analysis; regression analysis; software; toxicity, article; computer program; cost effectiveness analysis; Daphnia; data analysis; ecotoxicology; mathematical model; multiple linear regression analysis; nonhuman; quantitative structure activity relation; toxicity, Daphnia magna; Siphonaptera (fleas)
note: cited By 62
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. © 2011 Elsevier Ltd.
date: 2011
publisher: Elsevier Ltd
official_url: https://www.scopus.com/inward/record.uri?eid=2-s2.0-80455155109&doi=10.1016%2fj.chemosphere.2011.06.088&partnerID=40&md5=36b8a0f544df1c77e4e458da70cc2117
id_number: 10.1016/j.chemosphere.2011.06.088
full_text_status: none
publication: Chemosphere
volume: 85
number: 6
pagerange: 990-994
refereed: TRUE
issn: 00456535
citation:   Ismail Hossain, M. and Samir, B.B. and El-Harbawi, M. and Masri, A.N. and Abdul Mutalib, M.I. and Hefter, G. and Yin, C.-Y.  (2011) Development of a novel mathematical model using a group contribution method for prediction of ionic liquid toxicities.  Chemosphere, 85 (6).  pp. 990-994.  ISSN 00456535