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Nonionic surfactants: A multivariate study
Umeå University, Faculty of Science and Technology, Chemistry.
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 [en]
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: urn:nbn:se:umu:diva-12ISBN: 91-7305-330-9 (print)OAI: oai:DiVA.org:umu-12DiVA: diva2:140477
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
List of papers
1. Multivariate quantitative structure-activity relationships for the aquatic toxicity of technical nonionic surfactants
Open this publication in new window or tab >>Multivariate quantitative structure-activity relationships for the aquatic toxicity of technical nonionic surfactants
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.

Keyword
Brachionus calyciflorus, LC50, MDS, M-QSAR, nonionic surfactants, PLS, Thamnocephalus platyurus
National Category
Other Basic Medicine
Identifiers
urn:nbn:se:umu:diva-8481 (URN)10.1007/s11743-000-0110-7 (DOI)
Available from: 2008-01-24 Created: 2008-01-24 Last updated: 2013-02-28Bibliographically approved
2. Multivariate quantitative structure-activity relationships for the aquatic toxicity of alkyl polyglucosides
Open this publication in new window or tab >>Multivariate quantitative structure-activity relationships for the aquatic toxicity of alkyl polyglucosides
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).

Keyword
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:nbn:se:umu:diva-8480 (URN)
Available from: 2008-04-25 Created: 2008-04-25 Last updated: 2013-02-28Bibliographically approved
3. Improving cellulose reactivity by addition of nonionic surfactants
Open this publication in new window or tab >>Improving cellulose reactivity by addition of nonionic surfactants
(English)Manuscript (preprint) (Other (popular science, discussion, etc.))
Identifiers
urn:nbn:se:umu:diva-2447 (URN)
Available from: 2002-12-19 Created: 2002-12-19 Last updated: 2013-03-19Bibliographically approved
4. A multivariate physicochemical characterisation of technical APGs
Open this publication in new window or tab >>A multivariate physicochemical characterisation of technical APGs
Show others...
(English)Manuscript (preprint) (Other academic)
Identifiers
urn:nbn:se:umu:diva-2448 (URN)
Available from: 2002-12-19 Created: 2002-12-19 Last updated: 2013-03-19Bibliographically approved

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