Application of characteristic volumes and topological indices of molecules in toxicity prediction of several anionic surfactants in aquatic environment

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Key words: 

surfactants, characteristic volume, toxicity, environment.


In this work we study the effect of the chemical structure of several anionic  surfactants belonging to sodium salts of sulfonated alkyl esters of fatty acids on their toxicity against organisms living in aquatic environment which is expressed by means of some published in literature experimental values of pEC50 obtained for Daphnia magna in 48 hours test. We try to correlate the experimental pEC50 data with both characteristic volume (VX) of the surfactant molecule and two types of topological indices: Wiener’s number (WN) and the polarity number (PN) calculated for the tested surfactants using. We have used linear correlation function between  pEC50 and VX, WN and PN. We have found a good correlation between experimental and computed values of both log KO/W and pEC50 for Daphnia magna in aqueous solutions of sodium salts of sulfonated alkyl esters of fatty acids having various structures of both acidic and alcoholic part of the ester moiety of the surfactant molecules. The resulting correlation equations are as follows:
 log KO/W = 0.003766 . VX + 0.002548 . WN – 0.04234 . PN – 0.8610 pEC50 = 0.001954 . VX + 0.0008549 . WN + 0.2343 . PN

prof. dr hab. inż. Ryszard ZIELIŃSKI

Poznan University of Economics and Business Faculty of Commodity Science

Department of Technology and Instrumental Analysis

Aleja Niepodległości 10, 61-875 Poznań, Poland tel. (+48) 61-856-9056 e-mail: This email address is being protected from spambots. You need JavaScript enabled to view it.