用于预测酚类毒性pH依赖性的色谱保留-活性关系
Chromatographic retention-activity relationships for prediction of the toxicity pH-dependence of phenols.
作者信息
Bermúdez-Saldaña J M, Escuder-Gilabert L, Medina-Hernández M J, Villanueva-Camañas R M, Sagrado S
机构信息
Departamento de Química Analítica, Universitat de València, C/ Vicente Andrés Estellés s/n E-46100, Burjassot (Valencia), Spain.
出版信息
Chemosphere. 2007 Aug;69(1):108-17. doi: 10.1016/j.chemosphere.2007.04.060. Epub 2007 Jun 5.
An investigation of the use of the chromatographic retention (log k) as an in vitro approach for modeling the pH-dependence of the toxicity to Guppy of phenols is developed. A data set of 19 phenols with available experimental toxicity-pH data was used. The importance of the mechanism of toxic action (MOA) of phenols was studied. log k data at three pH values were used for the phenols classification and two groups or 'MODEs' were identified. For one 'MODE' a quantitative retention-activity relationship (QRAR) model was calculated. Finally, the model was used to assess the toxicity to Guppy of phenols at different pH values. The results of this investigation suggest that chromatographic retention data allows fish toxicity modeling, in the 5.5-8 pH range of interest.
开展了一项关于使用色谱保留值（log k）作为体外方法来模拟酚类对孔雀鱼毒性的pH依赖性的研究。使用了一个包含19种酚类且有可用实验毒性-pH数据的数据集。研究了酚类毒性作用机制（MOA）的重要性。使用三种pH值下的log k数据对酚类进行分类，并识别出两组或“模式”。对于一种“模式”，计算了定量保留-活性关系（QRAR）模型。最后，该模型用于评估不同pH值下酚类对孔雀鱼的毒性。本研究结果表明，在感兴趣的5.5-8 pH范围内，色谱保留数据可用于鱼类毒性建模。
Zotero 插件