title: Acute toxicity of benzophenone-type UV filters for Photobacterium phosphoreum and Daphnia magna: QSAR analysis, interspecies relationship and integrated assessment.
abstract: 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.
authors.affiliation: 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.
authors.forename: Hui
authors.initials: H
authors.lastname: Liu
authors.affiliation: College of Biological and Chemical Engineering, Jiaxing University, Zhejiang, Jiaxing 314001, PR China.
authors.forename: Ping
authors.initials: P
authors.lastname: Sun
authors.affiliation: 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.
authors.forename: Hongxia
authors.initials: H
authors.lastname: Liu
authors.affiliation: State Key Laboratory of Pollution Control and Resources Reuse, School of Environment, Nanjing University, Jiangsu, Nanjing 210023, PR China.
authors.forename: Shaogui
authors.initials: S
authors.lastname: Yang
authors.affiliation: State Key Laboratory of Pollution Control and Resources Reuse, School of Environment, Nanjing University, Jiangsu, Nanjing 210023, PR China.
authors.forename: Liansheng
authors.initials: L
authors.lastname: Wang
authors.affiliation: State Key Laboratory of Pollution Control and Resources Reuse, School of Environment, Nanjing University, Jiangsu, Nanjing 210023, PR China. Electronic address: wangzun315cn@163.com.
authors.forename: Zunyao
authors.initials: Z
authors.lastname: Wang
mesh_terms: D000818:Animals; D059001:Aquatic Organisms; D001577:Benzophenones / Q000633:toxicity*; D003621:Daphnia; D010776:Photobacterium; D021281:Quantitative Structure-Activity Relationship; D014874:Water Pollutants, Chemical / Q000633:toxicity*
chemical_list: D001577:Benzophenones; D014874:Water Pollutants, Chemical; C047723:benzophenone
keywords: Benzophenone; Daphnia magna; Interspecies relationship; Photobacterium phosphoreum; QSAR