2026-10-10T17:08:35Z https://api.figshare.com/v2/oai

oai:figshare.com:article/33374765 2026-10-01T16:33:41Z category_13 category_15 category_873 category_39 category_46 category_734 category_69 category_135 portal_63 item_type_3 month_year_10_2026

QSAR Modeling of Acute Aquatic Toxicity of Ethoxylated Alcohol Mixtures, and Estimation of Solubility Cut-Offs David W. Roberts (2210392) M. Teresa García (1766368) Isabel Ribosa (1988350) Genetics Neuroscience Chemical Sciences not elsewhere classified Ecology Immunology Biological Sciences not elsewhere classified Inorganic Chemistry Computational Biology several nonionic surfactants reduced toxic contributions previously published structure full toxic contributions acute aquatic toxicity parent alcohol structure ethoxylated alcohol mixtures mixture toxicity equations experimental toxicity data range ethoxamer distributions primary alcohol multicomponent mixtures values together sufficiently soluble solubility relationships solubility cut p </ daphnia magna calculated log 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 <i>P</i> 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. 2026-09-21T00:00:00Z Dataset Dataset 10.1021/acs.chemrestox.5c00561.s002 https://figshare.com/articles/dataset/QSAR_Modeling_of_Acute_Aquatic_Toxicity_of_Ethoxylated_Alcohol_Mixtures_and_Estimation_of_Solubility_Cut-Offs/33374765 CC BY-NC 4.0