羟基多溴联苯醚对鲤鱼急性毒性及定量结构活性关系

Acute Toxicity of Hydroxylated Polybrominated Diphenyl Ethers to Common Carp and Quantitative Structure Activity Relationship

羟基多溴联苯醚是一类具有环境风险的新兴污染物,它们已经在众多环境介质甚至人体内广泛存在。参照GB/T13267-91标准方法,采用静态生物急性毒性试验,测定了6种羟基多溴联苯醚(2′-OH-BDE7、4′-OH-BDE17、2′-OH-BDE28、2′-OH-BDE68、4′-OH-BDE90和2′-OH-BDE123)对普通鲤鱼的急性毒性96 h-LC50值,分别为697、1 130、854、550、644和522 ng.mL-1。除4′-OH-BDE17为高毒物质外,其他5种OH-PBDEs均为剧毒物质,高溴代的2′-OH-BDE123毒性最大。选用OH-PBDEs的KOW参数及由MOPAC软件PM3算法计算出的16个量子化学参数(EHomo、qBr+、ELumo等)为描述符,运用一元线性回归分析分别研究了96 h-LC50与他们之间的相关关系。结果表明:lgKOW和ELumo与6种羟基多溴联苯醚的96 h-lg LC50表现出较好的相关性,复相关系数均大于0.96,根据方程得到的96 h-lg LC50预测值与实验值基本相同,进一步对环境中广泛检出的其它OH-PBDEs的96 h-LC50值也进行了预测。

Acute toxicities（96 h-LC50）of six hydroxylated polybrominated diphenyl ethers such as 2′-OH-BDE7,4′-OH-BDE17,2′-OH-BDE28,2′-OH-BDE68,4′-OH-BDE90and 2′-OH-BDE123 to common carp were determined.Except that 4′-OH-BDE17 was highly toxic with LC50 as 1 130 ng·mL-1,the other five OH-PBDEs including 2′-OH-BDE7,2′-OH-BDE28,2′-OH-BDE68,4′-OH-BDE90and 2′-OH-BDE123 were virulent with LC50 values as 697,854,550,644 and 522 ng·mL-1 respectively.By using octanol-water partition coefficient and quantum chemical parameters as descriptors,the quantitative structure relationships between them and 96 h-lg LC50 values were studied.Results showed that linear relationships were good with correlation coefficient square greater than 0.96 and the predicted 96 h-LC50 values of hydroxylated polybrominated diphenyl ethers by the obtained equations were consistent with the experimental values.And 96 h-LC50 values of 28 OH-PBDEs detected in the environment were predicted by ELumo and lg KOW equations.