QSAR studies on the depuration rates of polycyclic aromatic hydrocarbons, polybrominated diphenyl ethers and polychlorinated biphenyls in mussels (<i>Elliptio complanata</i>)

Li, F.; Liu, Xiong; Zhang, L.; You, Liu; Wu, Huifeng; Li, X.; Zhao, Jianmin; Yu, Jianhua

doi:10.1080/1062936x.2011.569947

Cited by 6 publications

(2 citation statements)

References 38 publications

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“…Jäntschi et al developed a genetic algorithm in order to select pairs of proper structural descriptors able to estimate and predict octanol-water partition coefficients of 206 polychlorinated biphenyls 17 . Other properties, such as depuration rates and toxicity have been also the subject of several QSAR analysis [18][19][20][21][22][23] .…”

Section: Introductionmentioning

confidence: 99%

Model-Based Quantum-Chemical Study of the Uptake of Some Polychlorinated Pollutant Compounds by Zucchini Subspecies

Barahona-Urbina

Nuñez-Gonzalez

Gómez-Jeria

2012

J. Chil. Chem. Soc.

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We report the results of a search of formal relationships between accumulation data and molecular structure for some pollutant molecules (polychlorinated dibenzo-p-dioxins, polychlorinated dibenzofurans and polychlorinated biphenyls) in Gold Rush, Black Beauty and Patty Green zucchini subspecies. We employed a model-based quantum-chemical approach and Linear Multiple Regression Analysis to correlate local atomic reactivity indices with accumulation capacities. We found several statistically significant relationships involving local reactivity indices, namely total and local atomic superdelocalizabilities, Fukui indices and net charges. This study, contrary to statistically-backed ones, is able to provide a microscopic insight of the mechanisms involved in the uptake process.

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Section: Introductionmentioning

confidence: 99%

Model-Based Quantum-Chemical Study of the Uptake of Some Polychlorinated Pollutant Compounds by Zucchini Subspecies

Barahona-Urbina

Nuñez-Gonzalez

Gómez-Jeria

2012

J. Chil. Chem. Soc.

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“…developed QSAR model has good robustness, predictive ability and mechanism interpretability, which could be applied to predict the binding constants of other HO-PAHs.In another work, Li et al[62] establish a QSAR model for the depuration rate constants (k d ) of 28 PAHs, 8 Polybrominated Diphenyl Ethers (PBDEs) and 28 Polychlorinated Biphenyls (PCBs) in mussels (Elliptio complanata). All the quantum chemical descriptors are computed by Gaussian 09.…”

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confidence: 99%

QSAR Applications on Polycyclic Aromatic Hydrocarbons and Some Derivatives

Andrada¹,

Duchowicz²,

Castro

2013

COC

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Polycyclic Aromatic Hydrocarbons (PAHs) have been the focus of great attention for a long time owing to their impact on public health and the environment. In this article we overview various QSAR studies on PAHs and some derivatives, that have been developed during the last decade by different authors. Several properties of broad interest are analyzed, such as carcinogenesis, mutagenicity, biocatalytic oxidation, phototoxicity, dermal penetration, biodegradation, and others. The molecular descriptors types and modeling techniques used are briefly commented.

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In silico study on hydroxylated polychlorinated biphenyls as androgen receptor antagonists

Shi

et al. 2013

Ecotoxicology and Environmental Safety

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QSAR studies on the depuration rates of polycyclic aromatic hydrocarbons, polybrominated diphenyl ethers and polychlorinated biphenyls in mussels (Elliptio complanata)

Cited by 6 publications

References 38 publications

Model-Based Quantum-Chemical Study of the Uptake of Some Polychlorinated Pollutant Compounds by Zucchini Subspecies

Model-Based Quantum-Chemical Study of the Uptake of Some Polychlorinated Pollutant Compounds by Zucchini Subspecies

QSAR Applications on Polycyclic Aromatic Hydrocarbons and Some Derivatives

In silico study on hydroxylated polychlorinated biphenyls as androgen receptor antagonists

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