Boeije G M, Cano M L, Marshall S J, Belanger S E, Van Compernolle R, Dorn P B, Gümbel H, Toy R, Wind T
Procter & Gamble, Brussels, Belgium.
Ecotoxicol Environ Saf. 2006 May;64(1):75-84. doi: 10.1016/j.ecoenv.2005.08.009. Epub 2005 Oct 26.
Traditionally, ecotoxicity quantitative structure-activity relationships (QSARs) for alcohol ethoxylate (AE) surfactants have been developed by assigning the measured ecotoxicity for commercial products to the average structures (alkyl chain length and ethoxylate chain length) of these materials. Acute Daphnia magna toxicity tests for binary mixtures indicate that mixtures are more toxic than the individual AE substances corresponding with their average structures (due to the nonlinear relation of toxicity with structure). Consequently, the ecotoxicity value (expressed as effects concentration) attributed to the average structures that are used to develop the existing QSARs is expected to be too low. A new QSAR technique for complex substances, which interprets the mixture toxicity with regard to the "ethoxymers" distribution (i.e., the individual AE components) rather than the average structure, was developed. This new technique was then applied to develop new AE ecotoxicity QSARs for invertebrates, fish, and mesocosms. Despite the higher complexity, the fit and accuracy of the new QSARs are at least as good as those for the existing QSARs based on the same data set. As expected from typical ethoxymer distributions of commercial AEs, the new QSAR generally predicts less toxicity than the QSARs based on average structure.
传统上，通过将商业产品的实测生态毒性赋予这些材料的平均结构（烷基链长度和乙氧基链长度），来建立醇乙氧基化物（AE）表面活性剂的生态毒性定量构效关系（QSARs）。对二元混合物进行的大型溞急性毒性试验表明，混合物的毒性比与其平均结构相对应的单个AE物质更大（由于毒性与结构之间存在非线性关系）。因此，用于建立现有QSARs的平均结构的生态毒性值（以效应浓度表示）预计过低。开发了一种针对复杂物质的新QSAR技术，该技术从“乙氧基聚合物”分布（即单个AE组分）而非平均结构的角度来解释混合物毒性。然后将这项新技术应用于开发针对无脊椎动物、鱼类和中宇宙的新AE生态毒性QSARs。尽管新QSARs的复杂性更高，但基于相同数据集，其拟合度和准确性至少与现有QSARs相当。正如商业AE典型的乙氧基聚合物分布所预期的那样，新QSAR通常比基于平均结构的QSARs预测的毒性更低。
