title: ECOSAR model performance with a large test set of industrial chemicals.
abstract: The widely used ECOSAR computer programme for QSAR prediction of chemical toxicity towards aquatic organisms was evaluated by using large data sets of industrial chemicals with varying molecular structures. Experimentally derived toxicity data covering acute effects on fish, Daphnia and green algae growth inhibition of in total more than 1,000 randomly selected substances were compared to the prediction results of the ECOSAR programme in order (1) to assess the capability of ECOSAR to correctly classify the chemicals into defined classes of aquatic toxicity according to rules of EU regulation and (2) to determine the number of correct predictions within tolerance factors from 2 to 1,000. Regarding ecotoxicity classification, 65% (fish), 52% (Daphnia) and 49% (algae) of the substances were correctly predicted into the classes "not harmful", "harmful", "toxic" and "very toxic". At all trophic levels about 20% of the chemicals were underestimated in their toxicity. The class of "not harmful" substances (experimental LC/EC(50)>100 mg l(-1)) represents nearly half of the whole data set. The percentages for correct predictions of toxic effects on fish, Daphnia and algae growth inhibition were 69%, 64% and 60%, respectively, when a tolerance factor of 10 was allowed. Focussing on those experimental results which were verified by analytically measured concentrations, the predictability for Daphnia and algae toxicity was improved by approximately three percentage points, whereas for fish no improvement was determined. The calculated correlation coefficients demonstrated poor correlation when the complete data set was taken, but showed good results for some of the ECOSAR chemical classes. The results are discussed in the context of literature data on the performance of ECOSAR and other QSAR models.
authors.affiliation: Department of Product Safety, BASF SE, 67056 Ludwigshafen, Germany.
authors.forename: Peter
authors.initials: P
authors.lastname: Reuschenbach
authors.forename: Maurizio
authors.initials: M
authors.lastname: Silvani
authors.forename: Martina
authors.initials: M
authors.lastname: Dammann
authors.forename: Dietmar
authors.initials: D
authors.lastname: Warnecke
authors.forename: Thomas
authors.initials: T
authors.lastname: Knacker
mesh_terms: D000818:Animals; D003621:Daphnia / Q000187:drug effects*; D005399:Fishes; D005544:Forecasting; D007928:Lethal Dose 50; D008954:Models, Biological; D021281:Quantitative Structure-Activity Relationship; D015203:Reproducibility of Results; D044444:Scenedesmus / Q000187:drug effects* / Q000254:growth & development; D014874:Water Pollutants, Chemical / Q000737:chemistry / Q000633:toxicity*
chemical_list: D014874:Water Pollutants, Chemical