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Czasopismo
2008 | 6 | 2 | 310-318
Tytuł artykułu

Estimation of n-octanol/water partition coefficients of polycyclic aromatic hydrocarbons by quantum chemical descriptors

Treść / Zawartość
Warianty tytułu
Języki publikacji
EN
Abstrakty
EN
Quantitative structure-property relationship (QSPR) modeling is a powerful approach for predicting environmental behavior of organic pollutants with their structure descriptors. This study reports an optimal QSPR model for estimating logarithmic n-octanol/water partition coefficients (log K OW) of polycyclic aromatic hydrocarbons (PAHs). Quantum chemical descriptors computed with density functional theory at B3LYP/6-31G(d) level and partial least squares (PLS) analysis with optimizing procedure were used for generating QSPR models for log K OW of PAHs. The squared correlation coefficient (R 2) of the optimal model was 0.990, and the results of crossvalidation test (Q 2cum=0.976) showed this optimal model had high fitting precision and good predictability. The log K OW values predicted by the optimal model are very close to those observed. The PLS analysis indicated that PAHs with larger electronic spatial extent and lower total energy values tend to be more hydrophobic and lipophilic. [...]
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Wydawca

Czasopismo
Rocznik
Tom
6
Numer
2
Strony
310-318
Opis fizyczny
Daty
wydano
2008-06-01
online
2008-04-17
Twórcy
autor
autor
  • Department of Environmental Science and Engineering, Zhongkai University of Agriculture and Technology, Guangzhou, 510225, P.R. China
autor
  • School of Environmental Science and Engineering, South China University of Technology, Guangzhou Higher Education Mega Center, Guangzhou, 510006, P.R. China, chzdang@scut.edu.cn
autor
  • School of Environmental Science and Engineering, South China University of Technology, Guangzhou Higher Education Mega Center, Guangzhou, 510006, P.R. China
autor
  • School of Environmental Science and Engineering, South China University of Technology, Guangzhou Higher Education Mega Center, Guangzhou, 510006, P.R. China
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Typ dokumentu
Bibliografia
Identyfikatory
Identyfikator YADDA
bwmeta1.element.-psjd-doi-10_2478_s11532-008-0010-y
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