REPOSITORY QDB RESOURCES NEWS CONTACTS

Ren, S.; Schultz, T. W. Identifying the mechanism of aquatic toxicity of selected compounds by hydrophobicity and electrophilicity descriptors. Toxicol. Lett. 2002, 129, 151–160.

QsarDB Repository

Ren, S.; Schultz, T. W. Identifying the mechanism of aquatic toxicity of selected compounds by hydrophobicity and electrophilicity descriptors. Toxicol. Lett. 2002, 129, 151–160.

QDB archive DOI: 10.15152/QDB.168   DOWNLOAD

QsarDB content

Property Mechanism: Mechanism of aquatic toxicity i

Compounds: 88 | Models: 1 | Predictions: 1

Eq4: Model for toxicants i

Regression model (classification)

Open in:QDB Explorer QDB Predictor

Name Type n Accuracy
Training set training 88 0.898

Citing

When using this data, please cite the original article and this QDB archive:

Metadata

Show full item record

Title: Ren, S.; Schultz, T. W. Identifying the mechanism of aquatic toxicity of selected compounds by hydrophobicity and electrophilicity descriptors. Toxicol. Lett. 2002, 129, 151–160.
Abstract: The most successful quantitative structure–activity relationships (QSARs) have been developed by separating toxicants by their mechanisms of action (MOAs). However, since the activity of a chemical compound on an organism is dependent upon several physical, chemical and biological factors, among which interactions may also exist, the MOA of a compound is not easily determined. In this study, the use of discriminant analysis and logistic regression in distinguishing between narcotic and reactive compounds was investigated. The discriminating variables included hydrophobicity (log(Kow)) and electrophilicity descriptors (SavN, EHOMO, and ELUMO). Classification results showed that logistic regression gave a smaller total error rate compared to discriminant analysis. Since the value of the descriptors can be calculated, the classification methods can be used in predictive toxicology.
URI: http://hdl.handle.net/10967/168
http://dx.doi.org/10.15152/QDB.168
Date: 2015-09-09


Files in this item

Name Description Format Size View
2002TL151.qdb.zip Logistic regression model for separation of toxicants by their mechanisms of action application/x-zip 10.50Kb View/Open
Files associated with this item are distributed
under Creative Commons license.

This item appears in the following Collection(s)

Show full item record