Aromatic compounds biodegradation under anaerobic conditions and their QSBR models

Area of Science:

• Environmental science
• Biotechnology
• Chemical engineering

Background:

• Aromatic compounds are prevalent in industrial waste.
• Understanding their anaerobic biodegradability is crucial for bioremediation.
• Predictive models can aid in assessing environmental impact.

Purpose of the Study:

• To evaluate the anaerobic biodegradability of 46 aromatic compounds.
• To establish quantitative structure-biodegradability relationships (QSBR).
• To identify key molecular descriptors influencing anaerobic biodegradation.

Main Methods:

• Testing and integrated assessment of anaerobic biodegradability for 46 aromatic compounds.
• Classification into readily, partially, and poorly biodegradable categories using integrated assessment indices (IAI).
• Development of QSBR models using stepwise regression and backpropagation artificial neural network (BP-ANN).

Main Results:

• Aromatic compounds were classified based on their calculated integrated assessment indices (IAI).
• QSBR models incorporated five molecular descriptors: EHOMO, TolE, MR, LogP, and G.
• Total energy (TolE) and molar refractivity (MR) were identified as the primary molecular descriptors directly proportional to anaerobic biodegradability.

Conclusions:

• Established rules for the anaerobic biodegradation of aromatic compounds.
• Developed predictive QSBR models for biodegradability assessment.
• Highlighted TolE and MR as critical factors for predicting anaerobic biodegradability of aromatic compounds.