Updating and validation of a daphnia toxicity model for benzene derivatives

• Published in: Science of the total environment 1993, Vol.134 (Suppl. Pts. 1-2), p.1479-1490
• Main Authors: Tosato, Maria Livia, Pino, Anna, Passerini, Laura, Marchini, Silvia, Viganò, Luigi, Hoglund, Marilynn D.
• Format: Article
• Language: English
• Subjects: Animal, plant and microbial ecology; Applied ecology; Benzene derivatives; Biological and medical sciences; Daphnia toxicity; Ecotoxicology, biological effects of pollution; Freshwater; Fundamental and applied biological sciences. Psychology; Multivariate analysis; QSAR; Techniques
• ISSN: 0048-9697; 1879-1026
• DOI: 10.1016/S0048-9697(05)80153-6

A QSAR model for predicting the acute toxicity to Daphnia of mono-substituted benzenes (MBs) has been updated and validated experimentally. The model had been previously constructed by using a training set of eight MBs, which were selected by a statistical design out of a series of 100 and subsequently tested on their toxicity. For updating the model, a recently developed data analytic method based on PLS (Partial Least Squares) has been applied. For its validation, a total number of thirteen MBs have been tested under the same conditions as used for the training set. The selection of the validation compounds was carried out with a view to identifying potential structural and mechanistic outliers. The study allowed us to clarify the range of the model and to assess the accuracy of the predictions for non-tested MBs. The agreement between actual and predicted toxicities was good for the validation compounds ( Q 2 = 0.89); it was also acceptable for other MBs whose toxicities were reported in the literature.