Introduction of jumping fragments in combination with QSARs for the assessment of classification in ecotoxicology.
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.
Lozano
Sylvain
S
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.
Poezevara
Guillaume
G
Halm-Lemeille
Marie-Pierre
MP
Lescot-Fontaine
Elodie
E
Lepailleur
Alban
A
Bissell-Siders
Ryan
R
Crémilleux
Bruno
B
Rault
Sylvain
S
Cuissart
Bertrand
B
Bureau
Ronan
R
D054750:Ecotoxicology / Q000379:methods*; D004785:Environmental Pollutants / Q000009:adverse effects / Q000737:chemistry*; D008954:Models, Biological; D015394:Molecular Structure; D021281:Quantitative Structure-Activity Relationship
D004785:Environmental Pollutants