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Roberts, DW 
ORCID: 0000-0001-6112-5868, García, MT ORCID: 0000-0001-9967-3472 and Ribosa, I
(2026)
QSAR Modeling of Acute Aquatic Toxicity of Ethoxylated Alcohol Mixtures, and Estimation of Solubility Cut-Offs.
Chemical Research in Toxicology, 39 (9).
pp. 1648-1658.
ISSN 0893-228X
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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.
| Item Type: | Article |
|---|---|
| Uncontrolled Keywords: | Quantitative Structure-Activity Relationship; Animals; Solubility; Daphnia magna; Aliivibrio fischeri; Alcohols; Surface-Active Agents; 3404 Medicinal and Biomolecular Chemistry; 34 Chemical Sciences; Substance Misuse; Alcoholism, Alcohol Use and Health; 0302 Inorganic Chemistry; 0304 Medicinal and Biomolecular Chemistry; 0305 Organic Chemistry; Toxicology; 3214 Pharmacology and pharmaceutical sciences; 3404 Medicinal and biomolecular chemistry; 3405 Organic chemistry |
| Subjects: | R Medicine > RS Pharmacy and materia medica |
| Divisions: | Pharmacy and Biomolecular Sciences |
| Publisher: | American Chemical Society |
| Date of acceptance: | 10 August 2026 |
| Date of first compliant Open Access: | 3 November 2026 |
| Date Deposited: | 03 Nov 2026 14:42 |
| Last Modified: | 03 Nov 2026 14:42 |
| DOI or ID number: | 10.1021/acs.chemrestox.5c00561 |
| URI: | https://researchonline.ljmu.ac.uk/id/eprint/29811 |
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