Dearden J C, Stott I P
School of Pharmacy and Chemistry, Liverpool John Moores University, UK.
SAR QSAR Environ Res. 1995;4(4):189-96. doi: 10.1080/10629369508032979.
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.
比较分子场分析（CoMFA）已被用于关联几类化合物的生物降解性。该技术使用原子探针来检测分子周围的空间和静电场。对于一些系列（醇类、羧酸类和线性烷基苯磺酸盐）获得了良好的交叉验证相关性。酯类和苯磺酸盐的相关性较弱，而酚类则不存在相关性。这些结果可能反映了生物降解数据的不可靠性，但也可能是CoMFA程序中分子未对齐的结果。CoMFA似乎是一种预测生物降解性的潜在非常有用的方法。
