Applicability of CATALYST in Ecotoxicology, a New Promising Tool for 3D-QSAR: Study of Chlorophenols

Briens, F.; Bureau, Ronan; Rault, Syl­vain

doi:10.1006/eesa.1999.1784

Cited by 21 publications

(16 citation statements)

References 45 publications

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“…The EC 50 values obtained for chlorophenols show that a higher chlorine content is associated with a higher toxicity, with the exception of 3,5 DCP which does not fit that trend. It has been reported that the toxicity of chlorophenols is reduced when chlorine occupies the ortho positions (Liu et al 1982;Briens et al 1999). Thus, 3,5-DCP should be more toxic than 2,4,6-TCP (Beltrame et al 1984) and 2,4-DCP.…”

Section: Resultsmentioning

confidence: 98%

Comparison of experimental methods for determination of toxicity and biodegradability of xenobiotic compounds

et al. 2011

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Different methods for determining the toxicity and biodegradability of hazardous compounds evaluating their susceptibility to biological treatment were studied. Several compounds including chlorophenols and herbicides have been evaluated. Toxicity was analyzed in terms of EC50 and by a simple respirometric procedure based on the OECD Method 209 and by the Microtox® bioassay. The values of EC50 obtained from respirometry were in all the cases higher than those from the Microtox® test. The respirometric inhibition values of chlorophenols were related well with the number of chlorine atoms and their position in the aromatic ring. In general, herbicides showed lower inhibition, being alachlor the less toxic from this criterion. For determination of biodegradability an easier and faster alternative to the OECD Method 301, with a higher biomass to substrate ratio is proposed. When this test was negative, the Zahn-Wellens one was performed in order to evaluate the inherent biodegradability. In the fast test of biodegradability, 4-chlorocatechol and 4-chlorophenol showed a complete biodegradation by an unacclimated sludge upon 48 h. These results together with their low respirometric inhibition, allow concluding that these compounds could be conveniently removed in a WWTP. Alachlor, 2,4-dichlorophenol, 2,4,6-trichlorophenol and MCPA showed a partial biodegradation upon 28 days by the Zahn-Wellens inherent biodegradability test.

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Section: Resultsmentioning

confidence: 98%

Comparison of experimental methods for determination of toxicity and biodegradability of xenobiotic compounds

et al. 2011

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“…In our case, an uncertainty of 2.0 was preferred over the default factor of 3.0. The chosen value of 2.0 is more convenient for HDAC inhibitors because their activities barely span the required four orders of magnitude; this choice has been further confirmed by preliminary calculations and by other literature evidence [22]. Pharmacophores were then computed using HypoGen module and the top 10 scoring hypotheses were exported.…”

Section: Generation Of Pharmacophore Hypotheses With Hypogenmentioning

confidence: 98%

Identification of ligand features essential for HDACs inhibitors by pharmacophore modeling

Chen

Jiang

Zhou

et al. 2008

Journal of Molecular Graphics and Modelling

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“…The chosen value of 2.0 is more convenient for HDAC inhibitors because their activities barely span the required four orders of magnitude; this choice has been further confirmed by other literature evidence. 27,15 Pharmacophores were then computed using HypoGen module implemented in Catalyst software package and a couple of sets of 10 hypotheses were generated using the most diverse 24 molecules in the training set.…”

Section: Generation Of Pharmacophore Hypotheses With Hypogenmentioning

confidence: 99%

Pharmacophore Identification of Hydroxamate HDAC 1 Inhibitors

Liu

Chen

et al. 2009

Chin. J. Chem.

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A three-dimensional pharmacophore model was established based on 24 hydroxamate histone deacetylase (HDAC) inhibitors by HypoGen algorithm embedded in Catalyst software. The best pharmacophore hypothesis (Hypo1), consisting of four chemical features (one hydrogen-bond acceptor, one aromatic ring and two hydrophobic groups), has a correlation coefficient of 0.946. The Hypol was also validated by a test set consisting of 20 other compounds. Compared with the prior studies towards HDAC inhibitors the detailed chemical features of the "CAP" region in the reported HDAC inhibitors were for the first time depicted, which would be helpful in the further designing of novel HDAC inhibitors.

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Applicability of CATALYST in Ecotoxicology, a New Promising Tool for 3D-QSAR: Study of Chlorophenols

Cited by 21 publications

References 45 publications

Comparison of experimental methods for determination of toxicity and biodegradability of xenobiotic compounds

Comparison of experimental methods for determination of toxicity and biodegradability of xenobiotic compounds

Identification of ligand features essential for HDACs inhibitors by pharmacophore modeling

Pharmacophore Identification of Hydroxamate HDAC 1 Inhibitors

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