Department of Forest Sciences, Federal University of Lavras, Lavras, MG, 37200-000, Brazil,
Bull Environ Contam Toxicol. 2014 Feb;92(2):143-7. doi: 10.1007/s00128-013-1184-3. Epub 2013 Dec 28.
Herbicides have widely variable toxicity and many of them are persistent soil contaminants. Acetanilide and triazine family of herbicides have widespread use, but increasing interest for the development of new herbicides has been rising to increase their effectiveness and to diminish environmental hazard. The environmental risk of new herbicides can be accessed by estimating their soil sorption (logKoc), which is usually correlated to the octanol/water partition coefficient (logKow). However, earlier findings have shown that this correlation is not valid for some acetanilide and triazine herbicides. Thus, easily accessible quantitative structure-property relationship models are required to predict logKoc of analogues of the these compounds. Octanol/water partition coefficient, molecular weight and volume were calculated and then regressed against logKoc for two series of acetanilide and triazine herbicides using multiple linear regression, resulting in predictive and validated models.
除草剂具有广泛的毒性差异，其中许多是持久性土壤污染物。乙酰苯胺类和三嗪类除草剂的应用非常广泛，但为了提高其有效性和降低环境危害，人们对开发新型除草剂的兴趣日益浓厚。可以通过估计新除草剂的土壤吸附（logKoc）来评估其环境风险，logKoc 通常与辛醇/水分配系数（logKow）相关。然而，早期的研究结果表明，这种相关性并不适用于某些乙酰苯胺类和三嗪类除草剂。因此，需要易于获取的定量结构-性质关系模型来预测这些化合物类似物的 logKoc。计算了辛醇/水分配系数、分子量和体积，然后使用多元线性回归对两类乙酰苯胺类和三嗪类除草剂的 logKoc 进行回归，得到了预测和验证模型。
