CoMFA analysis of biodegradability.
CoMFA (comparative molecular field analysis) has been used to correlate the biodegradability of several classes of compounds. The technique uses an atomic probe to detect the steric and electrostatic fields around a molecule. Good cross-validated correlations were obtained for some series (alcohols, carboxylic acids and linear alkyl benzene sulphonates). Correlations were weaker for esters and benzene sulphonates, and were non-existent for phenols. These results may reflect the unreliability of biodegradation data, but may also be a result of molecular misalignment in the CoMFA procedure. CoMFA appears to be a potentially very useful method for the prediction of biodegradability.
Dearden
J C
JC
School of Pharmacy and Chemistry, Liverpool John Moores University, UK.
Stott
I P
IP
D000438:Alcohols / Q000378:metabolism; D001557:Benzenesulfonates / Q000378:metabolism; D001673:Biodegradation, Environmental; D002264:Carboxylic Acids / Q000378:metabolism; D004785:Environmental Pollutants / Q000378:metabolism*; D004952:Esters / Q000378:metabolism; D007700:Kinetics; D008958:Models, Molecular; D008968:Molecular Conformation; D013329:Structure-Activity Relationship
D000438:Alcohols; D001557:Benzenesulfonates; D002264:Carboxylic Acids; D004785:Environmental Pollutants; D004952:Esters