What is it about?
Ready biodegradability of chemicals is an important value to asses the environmental toxicity. The paper presents a prediction model developed from a dataset of 728 chemicals. Differently from usual QSAR, the new model mines the dataset to extract the structural fragments that are statistically related to ready biodegradability. The model applies a decision tree using these substructures and some expert rules. The obtained accuracy is not worse than the accuracy of BIOWIN (the model developed by the United States Environmental Protection Agency); moreover this new model includes an easily understandable explanation.
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Why is it important?
The classification model produces 5 classes that account for the uncertainty of the prediction of the molecule being RB/notRB. It is tested on 874 new compounds, used as the external test, so obtaining a large evaluation.
Read the Original
This page is a summary of: A new in silico classification model for ready biodegradability, based on molecular fragments, Chemosphere, August 2014, Elsevier, DOI: 10.1016/j.chemosphere.2014.02.073.
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