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Aruoja, V.; Moosus, M.; Kahru, A.; Sihtmäe, M.; Maran, U. Measurement of baseline toxicity and QSAR analysis of 50 non-polar and 58 polar narcotic chemicals for the alga Pseudokirchneriella subcapitata. Chemosphere 2014, 96, 23-32

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Aruoja, V.; Moosus, M.; Kahru, A.; Sihtmäe, M.; Maran, U. Measurement of baseline toxicity and QSAR analysis of 50 non-polar and 58 polar narcotic chemicals for the alga Pseudokirchneriella subcapitata. Chemosphere 2014, 96, 23-32

QDB archive DOI: 10.15152/QDB.106   DOWNLOAD

QsarDB content

Property pEC50: 72-h Algal toxicity as log(1/EC50) [log(L/mmol) ]

Compounds: 108 | Models: 3 | Predictions: 5

Tab4a: Baseline model

Regression model (regression)

Open in:QDB Explorer QDB Predictor

Name Type n

R2

σ

Training training 50 0.947 0.295
Tab4b: Main model

Regression model (regression)

Open in:QDB Explorer QDB Predictor

Name Type n

R2

σ

Training training 87 0.915 0.322
Validation external validation 21 0.924 0.285
Tab4c: Response surface model

Regression model (regression)

Open in:QDB Explorer QDB Predictor

Name Type n

R2

σ

Training training 87 0.853 0.423
Validation external validation 21 0.942 0.257

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Title: Aruoja, V.; Moosus, M.; Kahru, A.; Sihtmäe, M.; Maran, U. Measurement of baseline toxicity and QSAR analysis of 50 non-polar and 58 polar narcotic chemicals for the alga Pseudokirchneriella subcapitata. Chemosphere 2014, 96, 23-32
Abstract: In this paper a set of homogenous experimental algal toxicity data was measured for 50 non-polar narcotic chemicals using the alga Pseudokirchneriella subcapitata in a closed test with a growth rate endpoint. Most of the tested compounds are high volume industrial chemicals that so far lacked published REACH-compliant algal growth inhibition values. The test protocol fulfilled the criteria set forth in the OECD guideline 201 and had the same sensitivity as the open test which allowed direct comparison of toxicity values. Baseline QSAR model for non-polar narcotic compounds was established and compared with previous analogous models. Multi-linear QSAR model was derived for the non-polar and 58 previously tested polar (anilines and phenols) narcotic compounds modulating hydrophobicity, molecular size, electronic and molecular stability effects coded in the molecular descriptors. Descriptors in the model were analyzed and applicability domain was assessed providing further guidelines for the in silico prediction purposes in decision support while performing risk assessment. QSAR models in the manuscript are available online through QsarDB repository for exploring and prediction services (http://hdl.handle.net/10967/106).
URI: http://hdl.handle.net/10967/106
http://dx.doi.org/10.15152/QDB.106
Date: 2013-06-27


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