SMU BDMine (BioDegradation Mine)

PIs:

Margaret H. Dunham

Jim Yu

Students:

Yu Su

Previous Students:

Mark Fontenot

Pablo Legorreta

With hundreds of thousands of anthropogenic chemicals used and manufactured in the world, their discharges into the environment are inevitable Thus, understanding their disposition on the environment is critical for public and ecological health. There are only a few removal mechanisms (such as biodegradation, volatilization, and chemical oxidation/reduction) available in a natural environment to alleviate these contaminations. Compounds that are not removed by natural mechanisms will ultimately accumulate in nature and are likely to pose human and/or ecological deleterious effects. Biodegradation is often the key removal mechanism for many organic chemicals; therefore, it is important to know whether biodegradation will occur and the rate of biodegradation regarding these chemicals.

Although laboratory experiments have been conducted over the past thirty years to elucidate the biodegradability of many organic compounds (roughly 1,000), this knowledge in biodegradability is insufficient comparing with the universe of possible organic pollutants (more than 100,000 recorded). Additionally, biodegradation experiments are laborious and time consuming (usually takes a month to conduct experiments), and it is impractical to conduct laboratory studies for all chemicals under different environmental conditions. Therefore, prediction tools are needed, but often inadequate (not consistent and cannot predict the rate) at this current time. There is a need to develop a robust and accurate prediction tool on the inherent and the rate of biodegradability.

The main goal of the BDMine project is to develop accurate computer models for predicting the contaminants' potential for biodegradation in an aquatic environment and their corresponding rate of biodegradation. More specifically, the objectives are (1) to develop a reliable and accurate biodegradability prediction model using available themodynamical, physical and chemical properties in addition to structural activity relationships and (2) to enhance the utility of the developed prediction models by encompassing the prediction regarding the rate of biodegradation as an output employing existing literature values, databases, and additional experimental values.

Preliminary investigation into the problem was performed by students in Professor Dunham’s CSE 7331 class during Fall 2007. Sample projects are available.

BDMine Download:
BDMine is a set of chemical compounds and related data that have been collected from many different sources. Our hypothesis is that a prediction of biodegradation can be made based on properties of the compounds separate from the physical chemical structure. We welcome feedback and users of this data. We also welcome any assistance in collecting and maintaining the accuracy of this data.

· BDMine User Guide

· Online Version of BDMine

· Complete BDMINE software