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
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.
near-infrared, spectroscopy, principal component analysis, partial least squares regression to latent variables, thermo mechanical pulp, ISO brightness
Other Basic Medicine
IdentifiersURN: urn:nbn:se:umu:diva-8480OAI: oai:DiVA.org:umu-8480DiVA: diva2:148151