Könemann, H. Quantitative structure-activity relationships in fish toxicity studies Part 1: Relationship for 50 industrial pollutants. Toxicology 1981, 19, 3, 209–221.

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Könemann, H. Quantitative structure-activity relationships in fish toxicity studies Part 1: Relationship for 50 industrial pollutants. Toxicology 1981, 19, 3, 209–221.

QDB archive DOI: 10.15152/QDB.108   DOWNLOAD

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Property pLC50: 14 and 7-day Guppy toxicity as log(1/LC50) [log(L/µmol)]

Eq2: Bezene and chlorobenzenes (Nos. 1,2,4-16)

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Trainingtraining120.9740.139
Eq3: Bezene and chlorobenzenes extended (Nos. 1-21)

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Trainingtraining210.9770.206
Eq4: Classical baseline model (Nos.1-21,27-55)

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Trainingtraining500.9770.239
Eq5: Correlation with solubility in water (Nos. 1,2,4-14,17-20,27,28,32-36,38-40)

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Trainingtraining270.9410.269
Eq6: Correlation with logPoct for compounds with solubility in water data

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Trainingtraining270.9620.218
Eq7: Correlation with HPLC retention index (Nos. 1,2,4-16)

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Trainingtraining150.8880.294
Eq8: Correlation with logPoct for compounds with HPLC retention index data

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Trainingtraining150.9600.175
Eq9: Correlation of baseline compounds with zero order molecular valence connectivity index

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Eq11: Chloroalkanes and aromatic compounds (Nos. 1-19, 27-43)

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Trainingtraining360.8810.323

Citing

When using this QDB archive, please cite (see details) it together with the original article:

  • Maran, U. Data for: Quantitative structure-activity relationships in fish toxicity studies Part 1: Relationship for 50 industrial pollutants. QsarDB repository, QDB.108. 2013. http://dx.doi.org/10.15152/QDB.108

  • Könemann, H. Quantitative structure-activity relationships in fish toxicity studies Part 1: Relationship for 50 industrial pollutants. Toxicology 1981, 19, 209–221. http://dx.doi.org/10.1016/0300-483X(81)90130-X

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Title: Könemann, H. Quantitative structure-activity relationships in fish toxicity studies Part 1: Relationship for 50 industrial pollutants. Toxicology 1981, 19, 3, 209–221.
Abstract:LC50-experiments have been conducted using guppies subjected to 72 industrial pollutants. The correlation of the LC50 with several expressions of the hydrophobicity of these chemicals has been studied. Calculated logP(oct) values appeared to satisfy more than HPLC retention indices, solubility data or molecular connectivity indices. One QSAR, with logP(oct) as the only variable, gave good estimations of the toxicity of most of the tested compounds with logP(oct) lower than 6. No LC50 could be determined for solutions of compounds with logP(oct) higher than 6.
URI:http://hdl.handle.net/10967/108
http://dx.doi.org/10.15152/QDB.108
Date:2013-09-13


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