title: Modelling bioconcentration of pesticides in fish using biopartitioning micellar chromatography.
abstract: Ecotoxicity assessment is essential before placing new chemical substances on the market. An investigation of the use of the chromatographic retention (log k) in biopartitioning micellar chromatography (BMC) as an in vitro approach to evaluate the bioconcentration factor (BCF) of pesticides in fish is proposed. A heterogeneous set of 85 pesticides from six chemical families was used. For pesticides exhibiting bioconcentration in fish (experimental log BCF > 2), a quantitative retention-activity relationships (QRAR) model is able to perform precise log BCF estimations of new pesticides. Considering the present data, the results based on log k seem to be more reliable than those from available software (BCFWIN and KOWWIN) and from log P (quantitative structure-activity relationships (QSAR)). It is also possible to perform risk assessment tasks fixing a threshold value for log k, which substitute two common threshold values, log P and experimental log BCF, avoiding the experimental problems related with these two parameters.
authors.affiliation: Departamento de Química Analítica, Universitat de València, C/Vicente Andrés Estellés s/n E-46100, Burjassot, València, Spain.
authors.forename: José María
authors.initials: JM
authors.lastname: Bermúdez-Saldaña
authors.forename: Laura
authors.initials: L
authors.lastname: Escuder-Gilabert
authors.forename: María José
authors.initials: MJ
authors.lastname: Medina-Hernández
authors.forename: Rosa María
authors.initials: RM
authors.lastname: Villanueva-Camañas
authors.forename: Salvador
authors.initials: S
authors.lastname: Sagrado
mesh_terms: D000818:Animals; D002853:Chromatography, Liquid / Q000379:methods*; D005399:Fishes / Q000378:metabolism*; D010575:Pesticides / Q000032:analysis* / Q000493:pharmacokinetics; D021281:Quantitative Structure-Activity Relationship
chemical_list: D010575:Pesticides