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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.

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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) ]

Compounds: 50 | Models: 9 | Predictions: 9

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

Regression model (regression)

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Name Type n

R2

σ

Training training 12 0.974 0.139
Eq3: Bezene and chlorobenzenes extended (Nos. 1-21)

Regression model (regression)

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Name Type n

R2

σ

Training training 21 0.977 0.206
Eq4: Classical baseline model (Nos.1-21,27-55)

Regression model (regression)

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Name Type n

R2

σ

Training training 50 0.977 0.239
Eq5: Correlation with solubility in water (Nos. 1,2,4-14,17-20,27,28,32-36,38-40)

Regression model (regression)

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Name Type n

R2

σ

Training training 27 0.941 0.269
Eq6: Correlation with logPoct for compounds with solubility in water data

Regression model (regression)

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Name Type n

R2

σ

Training training 27 0.962 0.218
Eq7: Correlation with HPLC retention index (Nos. 1,2,4-16)

Regression model (regression)

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Name Type n

R2

σ

Training training 15 0.888 0.294
Eq8: Correlation with logPoct for compounds with HPLC retention index data

Regression model (regression)

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Name Type n

R2

σ

Training training 15 0.960 0.175
Eq9: Correlation of baseline compounds with zero order molecular valence connectivity index

Regression model (regression)

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Name Type n

R2

σ

Training training 50 0.639 0.939
Eq11: Chloroalkanes and aromatic compounds (Nos. 1-19, 27-43)

Regression model (regression)

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Name Type n

R2

σ

Training training 36 0.881 0.323

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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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