relation: https://khub.utp.edu.my/scholars/2330/
title: Development of a novel mathematical model using a group contribution method for prediction of ionic liquid toxicities
creator: Ismail Hossain, M.
creator: Samir, B.B.
creator: El-Harbawi, M.
creator: Masri, A.N.
creator: Abdul Mutalib, M.I.
creator: Hefter, G.
creator: Yin, C.-Y.
description: 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.
publisher: Elsevier Ltd
date: 2011
type: Article
type: PeerReviewed
identifier:   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     
relation: https://www.scopus.com/inward/record.uri?eid=2-s2.0-80455155109&doi=10.1016%2fj.chemosphere.2011.06.088&partnerID=40&md5=36b8a0f544df1c77e4e458da70cc2117
relation: 10.1016/j.chemosphere.2011.06.088
identifier: 10.1016/j.chemosphere.2011.06.088