Liu Hui, Sun Ping, Liu Hongxia, Yang Shaogui, Wang Liansheng, Wang Zunyao
State Key Laboratory of Pollution Control and Resources Reuse, School of Environment, Nanjing University, Jiangsu, Nanjing 210023, PR China; College of Biological and Chemical Engineering, Jiaxing University, Zhejiang, Jiaxing 314001, PR China.
College of Biological and Chemical Engineering, Jiaxing University, Zhejiang, Jiaxing 314001, PR China.
Chemosphere. 2015 Sep;135:182-8. doi: 10.1016/j.chemosphere.2015.04.036. Epub 2015 May 15.
The hazardous potential of benzophenone (BP)-type UV filters is becoming an issue of great concern due to the wide application of these compounds in many personal care products. In the present study, the toxicities of BPs to Photobacterium phosphoreum and Daphnia magna were determined. Next, density functional theory (DFT) and comparative molecular field analysis (CoMFA) descriptors were used to obtain more detailed insight into the structure - activity relationships and to preliminarily discuss the toxicity mechanism. Additionally, the sensitivities of the two organisms to BPs and the interspecies toxicity relationship were compared. Moreover, an approach for providing a global index of the environmental risk of BPs to aquatic organisms is proposed. The results demonstrated that the mechanism underlying the toxicity of BPs to P. phosphoreum is primarily related to their electronic properties, and the mechanism of toxicity to D. magna is hydrophobicity. Additionally, D. magna was more sensitive than P. phosphoreum to most of the BPs, with the exceptions of the polyhydric BPs. Moreover, comparisons with published data revealed a high interspecies correlation coefficient among the experimental toxicity values for D. magna and Dugesia japonica. Furthermore, hydrophobicity was also found to be the most important descriptor of integrated toxicity. This investigation will provide insight into the toxicity mechanisms and useful information for assessing the potential ecological risk of BP-type UV filters.
由于二苯甲酮（BP）类紫外线过滤剂在许多个人护理产品中的广泛应用，其潜在危害正成为一个备受关注的问题。在本研究中，测定了BP类物质对费氏弧菌和大型溞的毒性。接下来，使用密度泛函理论（DFT）和比较分子场分析（CoMFA）描述符来更深入地了解结构 - 活性关系，并初步探讨毒性机制。此外，比较了这两种生物对BP类物质的敏感性以及种间毒性关系。而且，提出了一种提供BP类物质对水生生物环境风险全球指数的方法。结果表明，BP类物质对费氏弧菌的毒性机制主要与其电子性质有关，而对大型溞的毒性机制是疏水性。此外，除了多元醇BP类物质外，大型溞对大多数BP类物质比费氏弧菌更敏感。而且，与已发表数据的比较显示，大型溞和日本三角涡虫的实验毒性值之间存在较高的种间相关系数。此外，疏水性也是综合毒性最重要的描述符。本研究将深入了解毒性机制，并为评估BP类紫外线过滤剂的潜在生态风险提供有用信息。
