A QSAR approach to model aquatic toxicity of halogenated aromatic hydrocarbons
- Istituto Superiore di Sanita, Roma (Italy)
- National Fisheries Research Center, La Crosse, WI (United States)
In a previous work, (1) priority classes for risk assessment have been identified among those resulting from grouping the ``High Volume Chemicals (HVC), as listed in Annex 1 of the EEC Council Regulation, according to their structural similarity, suitable for QSAR analysis. Among these priorities, Halogenated Aromatic Hydrocarbons (HAH) were chosen because their high toxicity calls for systematic investigation. In this study, the authors examined all the existing HAH listed in the European Inventory of Existing Chemical Substances and focused on a class of 142 compounds (benzenes and toluenes), including 19 HVC. The aim of this study was: (1) to provide a reliable model for predicting the aquatic toxicity of the considered HAH class; (2) to confirm the adequacy of the use of topological indices as structural descriptors for modeling; and (3) to provide homogeneous, good quality experimental toxicity data, with an eye to HVC. Ninety topological indices (2) have been used for the parameterization of the compounds. A training set was selected, by means of a statistical design, using the first three significant compounds from a PCA. Acute toxicity tests with Daphnia means were carried out to evaluate the aquatic toxicity of HAH. The toxicity for the training set compounds ranged from {minus}0.1 to {minus}1.47 (log I/EC50, C = {mu}M). The QSAR analysis was carried out using the GOLPE (Generating Optimal Linear PLS Estimation) chemometric package (3.4). The final model, constructed with a small set of variables selected form the original ones, showed a high predictive capacity. A number of compounds have been tested to validate the model.
- OSTI ID:
- 40122
- Report Number(s):
- CONF-9410273--
- Country of Publication:
- United States
- Language:
- English
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