EAWAG-BBD Pathway Prediction System

Purpose and Scope

The PPS predicts plausible pathways for microbial degradation of chemical compounds. Predictions use biotransformation rules, based on reactions found in the EAWAG-BBD database or in the scientific literature. A list of all rules is available.

PPS predictions are most accurate for compounds that are:

  • similar to compounds whose biodegradation pathways are reported in the scientific literature;
  • in environments exposed to air, in moist soil or water, at moderate temperatures and pH, with no competing chemicals or toxins; and
  • the sole source of energy, carbon, nitrogen, or other essential element for the microbes in these environments, rather than present in trace amounts.

Biodegradation of some types of compounds should not be predicted. More information is available.

Use

First, either draw the compound whose degradation is to be predicted (click ? for drawing help) and click "Write SMILES", or enter a SMILES string. Next, click "Continue".

This system uses Chemaxon's MarvinSketch Java applet as its chemical drawing plugin. SMILES string format is described on the SMILES Home Page from Daylight Chemical Information Systems, Inc. For example, a SMILES string for Benzyl Alcohol is "OCc1ccccc1". Other example SMILES strings are found on the Agricultural s-Triazines page.

Choose to see all predicted biotransformations, or only those more likely to occur exposed to air (aerobic likelihood "neutral" or above). Biotransformations are assigned aerobic likelihood by two or more biodegradation experts. Standard conditions assumed for aerobic biotransformations are: exposed to air, in moist soil or water, at neutral pH, 25°C, with no competing or toxic other compounds.

 
Show Biotransformations:  Aerobic All

SMILES string:


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