News

• Cache files with pre-caching results of generated metabolites, prediction results, etc. for the training sets of the models

• Flexible search improvements

• Possibility to compare the similarity between the simulated degradation pathways of the chemicals

• Improvements in the QMRF and QPRF

• Additional supporting information - new help buttons

1. The database with observed catabolic pathways was expanded and the total number of the observed catabolic pathways in the database currently is 783 (587 publicly available, 196 proprietary).

2. Categorization of the transformations has been done in transformation table. All transformations are categorized into different levels of specificity, which allows more or less general comparison between the simulated metabolic maps to be done using Metabolism similarity tool.

1. The training set of the model was expanded with 353 new chemicals. The training set of the model now consists of 1345 proprietary chemicals with 36836 kinetic BOD data.

2. New domain of the model was extracted.

3. The database with observed catabolic pathways was expanded with 13 new observed biodegradation maps. The total number of the observed catabolic pathways in the database is 587.

4. Categorization of the transformations has been done in transformation table. All transformations are categorized into different levels of specificity, which allows more or less general comparison between the simulated metabolic maps to be done using Metabolism similarity tool.

1. The database with observed fish/rat metabolism in liver was updated with 659 documented in vivo rat metabolism maps. The total number of documented fish/rat metabolism maps is already 1109.

2. 23 experimental BCF data according to OECD TG 305 been included in the training set. The total number of the chemicals in the training set is already 849.

3. New domain based on the upgraded training set and database was extracted.