title: Biopartitioning micellar chromatography: an alternative high-throughput method for assessing the ecotoxicity of anilines and phenols.
abstract: An investigation of the use of the chromatographic retention (log k) as an in vitro approach for modelling the toxicity to Fathead Minnows of anilines and phenols is developed. A data set of 65 compounds with available experimental toxicity data was used. Log k data at three pH values were used for the compounds classification and two groups or 'MODEs' were identified. For one 'MODE' a quantitative retention-activity relationship (QRAR) model was calculated. Finally, it was used to estimate the toxicity to Fathead minnows of anilines and phenols for which experimental data are not available. These estimations were compared to those obtained from another toxicity (to Tetrahymena pyriformis) data set and those estimated from a U.S. EPA QSAR approach (ECOSAR software) to decide on the toxicity level according to the Directive 3/21/EEC.
authors.affiliation: Departamento de Química Analítica, Universitat de València, C/Vicente Andrés Estellés s/n, E-46100 Burjassot, Valencia, Spain.
authors.forename: J M
authors.initials: JM
authors.lastname: Bermúdez-Saldaña
authors.forename: L
authors.initials: L
authors.lastname: Escuder-Gilabert
authors.forename: M J
authors.initials: MJ
authors.lastname: Medina-Hernández
authors.forename: R M
authors.initials: RM
authors.lastname: Villanueva-Camañas
authors.forename: S
authors.initials: S
authors.lastname: Sagrado
mesh_terms: D000814:Aniline Compounds / Q000737:chemistry / Q000633:toxicity*; D000818:Animals; D020374:Chromatography, Micellar Electrokinetic Capillary / Q000379:methods*; D003530:Cyprinidae; D010636:Phenols / Q000737:chemistry / Q000633:toxicity*; D021281:Quantitative Structure-Activity Relationship; D013056:Spectrophotometry, Ultraviolet; D013769:Tetrahymena pyriformis / Q000187:drug effects
chemical_list: D000814:Aniline Compounds; D010636:Phenols; C023650:aniline