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Multivariate quantitative structure-activity relationships for the aquatic toxicity of technical nonionic surfactants
Umeå University, Faculty of Science and Technology, Department of Chemistry.
Akzo Nobel Surface Chemistry AB, Stenungsund, Sweden.
Umeå University, Faculty of Science and Technology, Department of Chemistry.
Umeå University, Faculty of Science and Technology, Department of Chemistry. (Research Group for Chemometrics)
2000 (English)In: Journal of Surfactants and Detergents, ISSN 1097-3958 (Print) 1558-9293 (Online), Vol. 3, no 1, 33-41 p.Article in journal (Refereed) Published
Abstract [en]

The aquatic toxicity of 36 technical nonionic surfactants (ethoxylated fatty alcohols) was examined toward two freshwater animal species, the fairy shrimp Thamnocephalus playtyurus and the rotifer Brachionus calyciflorus. Responses of the two species to the surfactants were generally similar. A multivariate-quantitative structure-activity relationship (M-QSAR) model was developed from the data. The M-QSAR model consisted of a partial least squares model with three components and explained 92.4% of the response variance and had a predictive capability of 89.1%. The most important physicochemical variables for the M-QSAR model were the number of carbon atoms in the longest chain of the surfactant hydrophobe (redC), the molecular hydrophobicity (log P), the number of carbon atoms in the hydrophobe (C), the hydrophilic-lipophilic balance according to Davis (Davis), the critical packing parameter with respect to whether the hydrophobe was branched or not (redCPP), and the critical micelle concentration. Surfactant toxicity tended to increase with increasing alkyl chain lengths.

Place, publisher, year, edition, pages
2000. Vol. 3, no 1, 33-41 p.
Keyword [en]
Brachionus calyciflorus, LC50, MDS, M-QSAR, nonionic surfactants, PLS, Thamnocephalus platyurus
National Category
Other Basic Medicine
Identifiers
URN: urn:nbn:se:umu:diva-8481DOI: 10.1007/s11743-000-0110-7OAI: oai:DiVA.org:umu-8481DiVA: diva2:148152
Available from: 2008-01-24 Created: 2008-01-24 Last updated: 2013-02-28Bibliographically approved
In thesis
1. Nonionic surfactants: A multivariate study
Open this publication in new window or tab >>Nonionic surfactants: A multivariate study
2002 (English)Doctoral thesis, comprehensive summary (Other academic)
Abstract [en]

In this thesis technical nonionic surfactants are studied using multivariate techniques. The surfactants studied were alkyl ethoxylates (AEOs) and alkyl polyglucosides (APGs).

The aquatic toxicity of the surfactants towards two organisms, a shrimp and a rotifer, was examined. The specified effect was lethality, LC50, as indicated by immobilisation. In a comparative study, the LC50 values obtained were used to develop two different types of model. In the log P model the toxicity was correlated to log P alone, while in the multivariate model several physicochemical variables, including log P, were correlated to the toxicity. The multivariate model gave smaller prediction errors than the log P model.

Further, the change in reactivity when a surfactant mixture was added to dissolving pulp under alkaline conditions was studied, using the amount of residual cellulose as a measure of the reactivity. Ten AEO/APG mixtures were tested, and the mixture with greatest potential was studied in more detail. An optimum in the amount of added surfactant was found that seems to coincide, according to surface tension measurements, with the CMC.

Place, publisher, year, edition, pages
Umrå: Umeå University, Department of Chemistry, Organic Chemistry, 2002. 51 p.
Keyword
AEO, APG, aquatic toxicity, cellulose reactivity, Fock, MLR, multivariate data analysis, nonionic surfactant, PCA, physicochemical properties, PLS, QSAR, surface activity, viscose
National Category
Other Basic Medicine
Identifiers
urn:nbn:se:umu:diva-12 (URN)91-7305-330-9 (ISBN)
Public defence
2002-11-16, KBC-huset, sal KB3B1, Umeå universitet, Umeå, 10:30 (English)
Opponent
Supervisors
Available from: 2002-12-19 Created: 2002-12-19 Last updated: 2010-03-11Bibliographically approved

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