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Multivariate quantitative structure-activity relationships for the aquatic toxicity of alkyl polyglucosides
Umeå University, Faculty of Science and Technology, Department of Chemistry.
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: Tenside Surfactants Detergents:, Vol. 37, no 2, 131-8 p.Article in journal (Refereed) Published
Abstract [en]

The aquatic toxicity of 34 alkyl polyglucosides (APGs) towards two fresh-water species, Thamnocephalus platyurus and Brachionus calyciflorus were studied. The toxicity tests were performed using so-called toxkits, and for each surfactant the results are presented as (10)log (mean LC50) values. The toxicity data were combined with physico-chemical data for the APGs, and a Multivariate Quantitative Structure-Activity Relationship (M-QSAR) model was calculated. Partial Least Squares (PLS) regression was used to develop the M-QSAR model. The resulting linear M-QSAR model explained 93.6% of the variance in the biological response and had a predictability of 86.6% according to cross-validation. The physico-chemical properties with the strongest influences on the toxicity of the surfactants were the critical micelle concentration (c.m.c.), wetting, contact angle, and number of carbon atoms in their hydrophobic parts (C and redC).

Place, publisher, year, edition, pages
2000. Vol. 37, no 2, 131-8 p.
Keyword [en]
near-infrared, spectroscopy, principal component analysis, partial least squares regression to latent variables, thermo mechanical pulp, ISO brightness
National Category
Other Basic Medicine
Identifiers
URN: urn:nbn:se:umu:diva-8480OAI: oai:DiVA.org:umu-8480DiVA: diva2:148151
Available from: 2008-04-25 Created: 2008-04-25 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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CiteExportLink to record
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