当前位置: X-MOL 学术Chem. Phys. Lett. › 论文详情
Our official English website, www.x-mol.net, welcomes your feedback! (Note: you will need to create a separate account there.)
On the toxicity of para-substituted phenols and their quinone metabolites: quantum chemical study
Chemical Physics Letters ( IF 2.8 ) Pub Date : 2018-08-16 , DOI: 10.1016/j.cplett.2018.08.038
Martin Michalík , Peter Poliak , Erik Klein , Vladimír Lukeš

The quantum chemical study of phenols cytotoxicity extended to their metabolites is presented. Based on O–H bond dissociation enthalpies (BDE) and octanol-water partition coefficients (Log P) calculated using density functional theory (M06-2X and B3LYP functionals) with 6-311++G(d,p) basis set, their toxicity, in terms of Log (1/C), is described. The characterization of quinoid metabolites is also performed. Observed toxicity of phenols can be correlated with the properties of their ortho-quinone oxidation products/metabolites, i.e. Log P and partial atomic charges at C2 or O2 atoms, too. Found results indicate that ortho-quinones contribute to the overall experimentally determined toxicity of phenols.



中文翻译:

关于对取代酚及其醌代谢物的毒性:量子化学研究

提出了对苯酚扩展至其代谢产物的细胞毒性的量子化学研究。基于OH键解离焓(BDE)和辛醇-水分配系数(Log P),使用密度泛函理论(M06-2X和B3LYP泛函),以6-311 ++ G(d,p)为基础,以Log (1 / C)表示毒性。醌类代谢物的表征也可以进行。所观察到的苯酚毒性可以与它们的醌氧化产物/代谢产物的性质相关,即Log P和C2或O2原子上的部分原子电荷。发现结果表明邻位   苯醌有助于实验确定的苯酚整体毒性。

更新日期:2018-08-17
down
wechat
bug