UM-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 UM-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.
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