QSAR Modeling of Acute Aquatic Toxicity of Ethoxylated Alcohol Mixtures, and Estimation of Solubility Cut-Offs.
- 1School of Pharmacy and Biomolecular Sciences, Liverpool John Moores University, LiverpoolL3 3AF, United Kingdom.
- 2Department of Surfactants and Nanobiotechnology, Institute for Advanced Chemistry of Catalonia (IQAC-CSIC), 08034Barcelona, Spain.
Abstract
Commercial nonionic surfactants are multicomponent mixtures, typically derived from ethoxylation of a primary alcohol that may be a mixture of homologues and isomers with a range of degrees of ethoxylation. Daphnia magna and Vibrio fischeri toxicity data have been obtained for several nonionic surfactants, covering a wide range of average degrees of ethoxylation and parent alcohol structure, including both narrow-range and broad-range ethoxamer distributions. These data are analyzed by means of a general narcosis quantitative structure-activity relationship (QSAR) based on calculated log P values together with mixture toxicity equations. In some cases not all components are sufficiently soluble to make their full toxic contributions. An approach for identifying such components and for taking their reduced toxic contributions into account is derived from previously published structure-solubility relationships and validated against the experimental toxicity data.
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BibTeX
@article{roberts2026qsar,
title = {{QSAR Modeling of Acute Aquatic Toxicity of Ethoxylated Alcohol Mixtures, and Estimation of Solubility Cut-Offs.}},
author = {David W Roberts and M Teresa García and Isabel Ribosa},
journal = {Chemical research in toxicology},
year = {2026},
month = sep,
doi = {10.1021/acs.chemrestox.5c00561},
url = {https://europepmc.org/article/MED/42915737},
note = {CC BY},
}
RIS
TY - JOUR
TI - QSAR Modeling of Acute Aquatic Toxicity of Ethoxylated Alcohol Mixtures, and Estimation of Solubility Cut-Offs.
AU - David W Roberts
AU - M Teresa García
AU - Isabel Ribosa
PY - 2026
DA - 2026/09/01
JO - Chemical research in toxicology
DO - 10.1021/acs.chemrestox.5c00561
UR - https://europepmc.org/article/MED/42915737
AB - Commercial nonionic surfactants are multicomponent mixtures, typically derived from ethoxylation of a primary alcohol that may be a mixture of homologues and isomers with a range of degrees of ethoxylation. Daphnia magna and Vibrio fischeri toxicity data have been obtained for several nonionic surfactants, covering a wide range of average degrees of ethoxylation and parent alcohol structure, including both narrow-range and broad-range ethoxamer distributions. These data are analyzed by means of a general narcosis quantitative structure-activity relationship (QSAR) based on calculated log P values together with mixture toxicity equations. In some cases not all components are sufficiently soluble to make their full toxic contributions. An approach for identifying such components and for taking their reduced toxic contributions into account is derived from previously published structure-solubility relationships and validated against the experimental toxicity data.
SN - 0893-228X
SN - 1520-5010
ER -