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Claeys, L.; Iaccino, F.; Janssen, C. R.; Van Sprang, P.; Verdonck, F. Development and validation of a quantitative structure-activity relationship for chronic narcosis to fish. Environ. Toxicol. Chem. 2013, 32, 2217–2225.

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Claeys, L.; Iaccino, F.; Janssen, C. R.; Van Sprang, P.; Verdonck, F. Development and validation of a quantitative structure-activity relationship for chronic narcosis to fish. Environ. Toxicol. Chem. 2013, 32, 2217–2225.

QDB archive DOI: 10.15152/QDB.218   DOWNLOAD

QsarDB content

Property NOEC: Chronic fish toxicity as logNOEC [log(mmol/L)]

Tab3.Eq1: Nonpolar narcosis

Regression model (regression)

Open in:QDB Explorer QDB Predictor

Name Type n

R2

σ

Training set training 114 0.791 0.714
Test set external validation 30 0.774 0.789
QMRF1: Nonpolar narcosis

Regression model (regression)   QMRF

Open in:QDB Explorer QDB Predictor

Name Type n

R2

σ

Training set training 117 0.790 0.708
Test set external validation 32 0.773 0.767
Tab3.Eq2: Polar narcosis

Regression model (regression)

Open in:QDB Explorer QDB Predictor

Name Type n

R2

σ

Training set training 42 0.743 0.534
Test set external validation 24 0.861 0.456
QMRF2: Polar narcosis

Regression model (regression)   QMRF

Open in:QDB Explorer QDB Predictor

Name Type n

R2

σ

Training set training 46 0.743 0.559
Test set external validation 25 0.863 0.445

Citing

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

  • Piir, G. QDB archive #218. QsarDB repository, 2020. http://dx.doi.org/10.15152/QDB.218

  • Claeys, L.; Iaccino, F.; Janssen, C. R.; Van Sprang, P.; Verdonck, F. Development and validation of a quantitative structure-activity relationship for chronic narcosis to fish. Environ. Toxicol. Chem. 2013, 32, 2217–2225. http://dx.doi.org/10.1002/etc.2301

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Title: Claeys, L.; Iaccino, F.; Janssen, C. R.; Van Sprang, P.; Verdonck, F. Development and validation of a quantitative structure-activity relationship for chronic narcosis to fish. Environ. Toxicol. Chem. 2013, 32, 2217–2225.
Abstract: Abstract Vertebrate testing under the European Union's regulation on Registration, Evaluation, Authorisation and Restriction of Chemical substances (REACH) is discouraged, and the use of alternative nontesting approaches such as quantitative structure?activity relationships (QSARs) is encouraged. However, robust QSARs predicting chronic ecotoxicity of organic compounds to fish are not available. The Ecological Structure Activity Relationships (ECOSAR) Class Program is a computerized predictive system that estimates the acute and chronic toxicity of organic compounds for several chemical classes based on their log octanol?water partition coefficient (KOW). For those chemical classes for which chronic training data sets are lacking, acute to chronic ratios are used to predict chronic toxicity to aquatic organisms. Although ECOSAR reaches a high score against the Organisation for Economic Co-operation and Development (OECD) principles for QSAR validation, the chronic QSARs in ECOSAR are not fully compliant with OECD criteria in the framework of REACH or CLP (classification, labeling, and packaging) regulation. The objective of the present study was to develop a chronic ecotoxicity QSAR for fish for compounds acting via nonpolar and polar narcosis. These QSARs were built using a database of quality screened toxicity values, considering only chronic exposure durations and relevant end points. After statistical multivariate diagnostic analysis, literature-based, mechanistically relevant descriptors were selected to develop a multivariate regression model. Finally, these QSARs were tested for their acceptance for regulatory purposes and were found to be compliant with the OECD principles for the validation of a QSAR.
URI: http://hdl.handle.net/10967/218
http://dx.doi.org/10.15152/QDB.218
Date: 2020-03-06


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