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Katritzky, A. R.; Kasemets, K.; Slavov, S.; Radzvilovits, M.; Tämm, K.; Karelson, M. Estimating the toxicities of organic chemicals in activated sludge process. Water Res. 2010, 44, 2451–2460.

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Katritzky, A. R.; Kasemets, K.; Slavov, S.; Radzvilovits, M.; Tämm, K.; Karelson, M. Estimating the toxicities of organic chemicals in activated sludge process. Water Res. 2010, 44, 2451–2460.

QDB archive DOI: 10.15152/QDB.200   DOWNLOAD

QsarDB content

Property logEC50: Bioluminescent Shk1 aquatic toxicity as logEC50 [log(mmol/L)] i

Compounds: 104 | Models: 1 | Predictions: 1

Table.8: Final model

Regression model (regression)

Open in:QDB Explorer QDB Predictor

Name Type n

R2

σ

Training set training 104 0.745 0.437

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dc.date.accessioned 2017-05-23T11:23:07Z
dc.date.available 2017-05-23T11:23:07Z
dc.date.issued 2017-05-23
dc.identifier.uri http://hdl.handle.net/10967/200
dc.identifier.uri http://dx.doi.org/10.15152/QDB.200
dc.description.abstract The experimental log EC(50) toxicity values of 104 compounds causing bioluminescent repression of the bacterium strain Pseudomonas isolated from an industrial wastewater were studied. Using the Best Multilinear Regression method implemented in CODESSA PRO, models with up to 8 theoretical descriptors were obtained. Utilizing a rigorous descriptor selection and validation procedure a reliable QSAR model with four parameters was selected as best. The proposed model emphasizes the importance of the halogen atoms presented in each compound, the possibility of H-bond formation and the flexibility and degree of branching of the molecules. As pointed out by many researchers, the contribution of the octanol water partition coefficient to the explanation of the toxicity effect was also found to be significant. In addition, the model currently proposed was compared to those reported earlier and its advantages were discussed in detail.
dc.publisher Geven Piir
dc.rights Attribution 4.0 International *
dc.rights.uri http://creativecommons.org/licenses/by/4.0/ *
dc.title Katritzky, A. R.; Kasemets, K.; Slavov, S.; Radzvilovits, M.; Tämm, K.; Karelson, M. Estimating the toxicities of organic chemicals in activated sludge process. Water Res. 2010, 44, 2451–2460.
qdb.property.endpoint 3. Ecotoxic effects 3.6. Microbial inhibition en_US
qdb.property.species Pseudomonas fluorescens en_US
qdb.descriptor.application CODESSA PRO en_US
qdb.prediction.application CODESSA PRO en_US
bibtex.entry article en_US
bibtex.entry.author Katritzky, A. R.
bibtex.entry.author Kasemets, K.
bibtex.entry.author Slavov, S.
bibtex.entry.author Radzvilovits, M.
bibtex.entry.author Tämm, K.
bibtex.entry.author Karelson, M.
bibtex.entry.doi 10.1016/j.watres.2010.01.009 en_US
bibtex.entry.journal Water Res. en_US
bibtex.entry.month Apr
bibtex.entry.number 8 en_US
bibtex.entry.pages 2451–2460 en_US
bibtex.entry.title Estimating the toxicities of organic chemicals in activated sludge process en_US
bibtex.entry.volume 44 en_US
bibtex.entry.year 2010
qdb.model.type Regression model (regression) en_US


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