Hodges Geoff, Roberts David W, Marshall Stuart J, Dearden John C
SEAC, Unilever Colworth, Sharnbrook, Bedfordshire, MK44 1LQ, United Kingdom.
Chemosphere. 2006 Jun;63(9):1443-50. doi: 10.1016/j.chemosphere.2005.10.001. Epub 2005 Nov 15.
This paper develops quantitative structure activity relationships (QSARs) for the acute aquatic toxicity of the anionic surfactants linear alkylbenzene sulphonates (LAS) and ester sulphonates (ES) to Daphnia magna, the aim being to investigate the modes of action by comparing the QSARs for the two types of surfactant. The generated data for ES have been used to develop a QSAR correlating toxicity with calculated log P values: log(1/EC50)= 0.78 log P+1.37. This equation has an intercept 1.1 log units lower than a QSAR for linear alkylbenzene sulphonates (LAS). The findings suggest that either ES surfactants act by a different mode of action to LAS and other anionic surfactants or the log P calculation method introduces a systematic overestimate when applied to ES.
本文建立了阴离子表面活性剂直链烷基苯磺酸盐（LAS）和酯磺酸盐（ES）对大型溞急性水生毒性的定量构效关系（QSAR），目的是通过比较这两种表面活性剂的QSAR来研究其作用模式。所生成的酯磺酸盐数据已用于建立毒性与计算得到的log P值相关的QSAR：log(1/EC50)= 0.78 log P+1.37。该方程的截距比直链烷基苯磺酸盐（LAS）的QSAR低1.1个对数单位。研究结果表明，要么酯磺酸盐表面活性剂的作用模式与直链烷基苯磺酸盐及其他阴离子表面活性剂不同，要么log P计算方法应用于酯磺酸盐时会产生系统性高估。
