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EC number: 278-593-2 | CAS number: 77017-20-0
Developmental toxicity includes any effect interfering with normal development, both before and after birth. A dataset of 293 chemicals was created by Arena and Coworkers (Arena et al. 2004; Sussman et al. 2003) by combining data from the Teratogen Information System (TERIS) (Briggs et al. 1990) and the FDA guidelines (Shepard 1992). The developmental toxicity values were taken from the revised binary toxicity values developed for the CAESAR project (CAESAR 2009). The final dataset consists of 285 chemicals (after removing salts, mixtures, and ambiguous compounds).
The predicted value is estimated by taking an average of the predicted values from the following QSAR methods (provided the predictions are within the respective applicability domains):
- Hierarchical method (The toxicity for a given query compound is estimated using the weighted average of the predictions from several different cluster models).
- Single model (The model is generated using techniques and constraints similar to those for the hierarchical method (except that the training cluster contains the entire training set).
- Group contribution method (Predictions are made using a multilinear regression model that is fit to the training set (using molecular fragment counts as independent variables).
- FDA method (The prediction for each test chemical is made using a new model that is fit to the chemicals that are most similar to the test compound. Each model is generated at runtime).
- Nearest neighbor method (The predicted toxicity is estimated by taking an average of the 3 chemicals in the training set that are most similar to the test chemical).
Statistical External Validation
The prediction results for the Ames mutagenicity were as follows:
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