کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
6968670 | 1453010 | 2018 | 43 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
QSPR modeling of the logKow and logKoc of polymethoxylated, polyhydroxylated diphenyl ethers and methoxylated-, hydroxylated-polychlorinated diphenyl ethers
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کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
مهندسی شیمی
بهداشت و امنیت شیمی
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چکیده انگلیسی
In the present study, the structural parameters of 209 types of polymethoxylated diphenyl ethers (PMeODEs), 209 types of polyhydroxylated diphenyl ethers (PHODEs), seven types of methoxylated-polychlorinated diphenyl ethers (MeO-PCDEs) and seven types of hydroxylated-polychlorinated diphenyl ethers (HO-PCDEs) were calculated using the Gaussian 09 program at the B3LYP/6-311G** level. Using structural and positional parameters as descriptors, quantitative structure-property relationships (QSPR) models for the prediction of n-octanol/water partition coefficient (logKow) and soil sorption coefficient normalized to organic carbon (logKoc) were established and verified. The position parameters N2(6), N3(5) and N4 were the main positional factors influencing logKow and logKoc of PMeODEs and PHODEs. The molecular polarizability α was entered into the QSPR models of the logKow and logKoc of PMeODEs, PHODEs and MeO/HO-PCDEs, indicating that the molecular volume could influence the two environment-related properties of DEs significantly. All of the established QSPR models showed good goodness-of-fit, robustness, and predictive ability. The two models for all of the tested DEs are slightly inferior compared with the models for only a class of compounds. In addition, application domain analysis indicated that the models reliably predicted the logKow and logKoc of the mon- to hexa-DEs.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Hazardous Materials - Volume 353, 5 July 2018, Pages 542-551
Journal: Journal of Hazardous Materials - Volume 353, 5 July 2018, Pages 542-551
نویسندگان
Xuesheng Zhang, Danru Cheng, Jiaqi Shi, Li Qin, Tantan Wang, Bingxin Fang,