Physico-chemical properties of PCDD/PCDFs and phthalate esters
QSPR models for water solubility (S), n-octanol/water partition coefficient (K OW), and
Henry's law constant (H) for polychlorinated dibenzo-p-dioxins (PCDDs) and dibenzo-p …
Henry's law constant (H) for polychlorinated dibenzo-p-dioxins (PCDDs) and dibenzo-p …
QSPR/QSAR models for prediction of the physico-chemical properties and biological activity of polychlorinated diphenyl ethers (PCDEs)
X Hui-Ying, Z Jian-Wei, H Gui-Xiang, W Wei - Chemosphere, 2010 - Elsevier
Polychlorinated diphenyl ethers (PCDEs) are a group of important persistent organic
pollutants. In the present study, geometrical optimization and electrostatic potential …
pollutants. In the present study, geometrical optimization and electrostatic potential …
QSPR Study on the Aqueous Solubility (−lgSw) and n‐Octanol/Water Partition Coefficients (lgKow) of Polychlorinated Dibenzo‐p‐dioxins (PCDDs)
GY Yang, J Yu, ZY Wang, XL Zeng… - QSAR & Combinatorial …, 2007 - Wiley Online Library
Abstract Optimized calculation of 75 Polychlorinated Dibenzo‐p‐dioxins (PCDDs) and their
parent compound DD was carried out at B3LYP/6‐31G* level with GAUSSIAN 98 program …
parent compound DD was carried out at B3LYP/6‐31G* level with GAUSSIAN 98 program …
QSPR/QSAR models for prediction of the physicochemical properties and biological activity of polybrominated diphenyl ethers
HY Xu, JW Zou, QS Yu, YH Wang, JY Zhang, HX Jin - Chemosphere, 2007 - Elsevier
Polybrominated diphenyl ethers (PBDEs) are a group of important persistent organic
pollutants. In the present study, geometrical optimization and electrostatic potential …
pollutants. In the present study, geometrical optimization and electrostatic potential …
Estimation of the aqueous solubility (− lgSw) of all polychlorinated dibenzo-furans (PCDF) and polychlorinated dibenzo-p-dioxins (PCDD) congeners by density …
G Yang, X Zhang, Z Wang, H Liu, X Ju - Journal of Molecular Structure …, 2006 - Elsevier
Optimized calculations of 76 polychlorinated dibenzo-p-dioxins and 136 polychlorinated
dibenzo-furans were carried out at the B3LYP/6-31G* level in gaussian 98 program. Based …
dibenzo-furans were carried out at the B3LYP/6-31G* level in gaussian 98 program. Based …
QSPR models of n-octanol/water partition coefficients and aqueous solubility of halogenated methyl-phenyl ethers by DFT method
XL Zeng, HJ Wang, Y Wang - Chemosphere, 2012 - Elsevier
The possible molecular geometries of 134 halogenated methyl-phenyl ethers were
optimized at B3LYP/6-31G* level with Gaussian 98 program. The calculated structural …
optimized at B3LYP/6-31G* level with Gaussian 98 program. The calculated structural …
Use of quantitative-structure property relationship (QSPR) and artificial neural network (ANN) based approaches for estimating the octanol-water partition coefficients …
AJ Wilczyńska-Piliszek, S Piliszek… - … Science and Health …, 2012 - Taylor & Francis
Polychlorinated azobenzenes (PCABs) can be found as contaminant by products in 3, 4-
dichloroaniline and its derivatives and in the herbicides Diuron, Linuron, Methazole …
dichloroaniline and its derivatives and in the herbicides Diuron, Linuron, Methazole …
QSPR studies on the aqueous solubility of PCDD/Fs by using artificial neural network combined with stepwise regression
L Jiao, H Li - Chemometrics and Intelligent Laboratory Systems, 2010 - Elsevier
A practicable quantitative structure property relationship (QSPR) model for predicting
aqueous solubility, Sw, of 23 polychlorinated dibenzo-p-dioxins and polychlorinated …
aqueous solubility, Sw, of 23 polychlorinated dibenzo-p-dioxins and polychlorinated …
Predicting physico-chemical properties of polychlorinated diphenyl ethers (PCDEs): potential persistent organic pollutants (POPs)
Polychlorinated diphenyl ethers (PCDEs) have received more and more concerns as a
category of potential persistent organic pollutants (POPs). Modeling its environmental fate …
category of potential persistent organic pollutants (POPs). Modeling its environmental fate …
QSPR prediction of n-octanol/water partition coefficient for polychlorinated biphenyls
W Lü, Y Chen, M Liu, X Chen, Z Hu - Chemosphere, 2007 - Elsevier
The logarithmic n-octanol/water partition coefficient (logKow) is a very important property
which concerns water-solubility, bioconcentration factor, toxicity and soil absorption …
which concerns water-solubility, bioconcentration factor, toxicity and soil absorption …