Department of Environmental Science & Engineering, Huaqiao University, Xiamen 361021, China.
Chemosphere. 2012 Jan;86(1):76-82. doi: 10.1016/j.chemosphere.2011.09.021. Epub 2011 Oct 19.
The acute toxicity of 13 quaternary ammonium compounds (QACs) to Chlorella pyrenoidosa and Scenedesmus quadricauda was investigated in the present study. Significant inhibition on algae biomass was observed and 96 h EC(50)-value of 13 QACs was tested. Sixteen physicochemical and quantum chemical parameters of the QACs were calculated using the semi-empirical MOPAC AMI method. The multiple linear regression (MLR) was employed to derive the quantitative structure-activity relationship (QSAR) models, by which the calculated parameters were correlated to the toxicity of QACs on the two green algaes. Results showed that the alkyl chain lengths (CL) and total connectivity (T(Con)) were the main descriptors in governing the log (1/EC(50)) values of the QACs in the two QSAR models. The two models had high predictive ability and stability, and two parameters were proved to have the general applicability in QSAR study of QACs congeners.
本研究考察了 13 种季铵盐（QACs）对蛋白核小球藻和斜生栅藻的急性毒性。结果表明，这些化合物对藻类生物量有显著的抑制作用，并测试了 13 种 QACs 的 96 h EC50 值。使用半经验 MOPAC AMI 方法计算了 QACs 的 16 种物理化学和量子化学参数。采用多元线性回归（MLR）方法建立定量构效关系（QSAR）模型，将计算得到的参数与 QACs 对两种绿藻的毒性进行相关性分析。结果表明，烷基链长（CL）和总连接度（T(Con)）是两个 QSAR 模型中控制 QACs 的 log（1/EC50）值的主要描述符。这两个模型具有较高的预测能力和稳定性，并且这两个参数被证明在 QACs 同系物的 QSAR 研究中具有普遍适用性。
Zotero 插件