Effects of surfactants on the rotifer, Brachionus calyciflorus, in a chronic toxicity test and in the development of qsars
Effects of surfactants on the rotifer, Brachionus calyciflorus, in a chronic toxicity test and in the development of qsars
复制标题
DOI：
10.1002/etc.5620160527
复制
发表时间：
1997-05
影响因子：
4.1
通讯作者：
D. Versteeg;D. T. Stanton;Michael A. Pence;C. Cowan
中科院分区：
文献类型：
--
作者：
D. Versteeg;D. T. Stanton;Michael A. Pence;C. Cowan
在轮虫（萼花臂尾轮虫）的2-d全生命周期生物测定中研究了一系列表面活性剂和表面活性剂相关化合物的毒性。选择化合物是为了了解结构组分，特别是极性头部基团如何导致毒性。轮虫在静态测试条件下暴露于22种化合物2d。在试验系统中通过分析验证暴露浓度。结果表明，烷基链长度和毒性之间的关系在表面活性剂类。在类别之间，含N胺和季铵化合物的毒性最大，一般来说，其次是非离子化合物。阴离子化合物通常毒性最小。使用ADAPT软件包开发了质量良好（R2 = 0.86）的三变量参数QSAR模型。该模型包含一个变量，用于解释疏水尾基对观察到的毒性的贡献（与其他两个碳键合的sp3杂化碳的数量[2SP 3]），以及两个描述符，即价校正的四阶簇指数（4XvC）和分子中氮的数量计数（NN），用于解释极性头基的贡献。
The toxicity of a range of surfactant and surfactant‐related compounds was investigated in the 2‐d whole life cycle bioassay with the rotifer, Brachionus calyciflorus. Compounds were selected to gain an understanding of how structural components, especially the polar head groups, contribute to toxicity. Rotifers were exposed under static test conditions to the 22 compounds for 2d. Exposure concentrations were verified analytically in the test system. Results demonstrate a relationship between alkyl chain length and toxicity within a surfactant class. Between classes, N‐containing amines and quaternary ammonium compounds had greatest toxicity, in general, followed by the nonionic compounds. Anionic compounds were typically least toxic. A good quality (R2 = 0.86), three‐variable, parametric QSAR model was developed using the ADAPT software package. The model contains one variable to account for the contribution of the hydrophobic tail group to observed toxicity (the number of sp3‐hybridized carbons bonded to two other carbons [2SP3]) and two descriptors, the valence‐corrected, fourth‐order cluster index (4XvC) and a count of the number of nitrogens in the molecule (NN), to account for the contribution of the polar head group.