title: Introduction of jumping fragments in combination with QSARs for the assessment of classification in ecotoxicology.
abstract: Starting from a random set of structures taken from the European Chemical Bureau (ECB) Web site, an estimation of the classification by acute category in ecotoxicology was carried out. This estimation was based on two approaches. One approach consists in starting with global quantitative structure-activity relationship (QSAR) equations, analyzing the results and defining an interpretation in terms of overall results and mode of action. The other starts with the notion of emerging fragments and more specifically with the introduction of a particular concept: the jumping fragments. This publication studies the scopes and limitations of each approach for the classification of the derivatives. A promising combination of the two methods is proposed for the classification and also for bringing new information about the importance, for the ecotoxicity, of specific chemical fragments considered alone or in association with others.
authors: Centre d'Etudes et de Recherche sur le Medicament de Normandie, UPRES EA-4258, FR CNRS INC3M, Universite de Caen Basse-Normandie, UFR des Sciences Pharmaceutiques, Boulevard Becquerel, 14032 Caen Cedex, France.
authors: Sylvain
authors: S
authors: Lozano
authors: Guillaume
authors: G
authors: Poezevara
authors: Marie-Pierre
authors: MP
authors: Halm-Lemeille
authors: Elodie
authors: E
authors: Lescot-Fontaine
authors: Alban
authors: A
authors: Lepailleur
authors: Ryan
authors: R
authors: Bissell-Siders
authors: Bruno
authors: B
authors: Crémilleux
authors: Sylvain
authors: S
authors: Rault
authors: Bertrand
authors: B
authors: Cuissart
authors: Ronan
authors: R
authors: Bureau
mesh_terms: D054750:Ecotoxicology / Q000379:methods*; D004785:Environmental Pollutants / Q000009:adverse effects / Q000737:chemistry*; D008954:Models, Biological; D015394:Molecular Structure; D021281:Quantitative Structure-Activity Relationship
chemical_list: D004785:Environmental Pollutants