QSAR_fish_toxycity

OpenML dataset with id 44028

No author found.

Full work available at URL: https://api.openml.org/data/v1/download/22103116/QSAR_fish_toxycity.arff

Upload date: 16 June 2022
Copyright license: Creative Commons Attribution 4.0 International

Dataset Characteristics

Number of classes: 0
Number of features: 7 (numeric: 7, symbolic: 0 and in total binary: 0 )
Number of instances: 908
Number of instances with missing values: 0
Number of missing values: 0

Description

Data source

Davide Ballabio (davide.ballabio @ unimib.it), Matteo Cassotti, Viviana Consonni, Roberto Todeschini, Milano Chemometrics and QSAR Research Group (http://www.michem.unimib.it/), University degli Studi Milano - Bicocca, Milano (Italy).

This dataset was obtained from the UCI repository.

Dataset description

This dataset was used to develop quantitative regression QSAR models to predict acute aquatic toxicity towards the fish Pimephales promelas (fathead minnow) on a set of 908 chemicals. LC50 data, which is the concentration that causes death in 50% of test fish over a test duration of 96 hours, was used as model response. The model comprised 6 molecular descriptors: MLOGP (molecular properties), CIC0 (information indices), GATS1i (2D autocorrelations), NdssC (atom-type counts), NdsCH ((atom-type counts), SM1_Dz(Z) (2D matrix-based descriptors). Details can be found in the quoted reference: M. Cassotti, D. Ballabio, R. Todeschini, V. Consonni. A similarity-based QSAR model for predicting acute toxicity towards the fathead minnow (Pimephales promelas), SAR and QSAR in Environmental Research (2015), 26, 217-243; doi: 10.1080/1062936X.2015.1018938

Attribute description

6 molecular descriptors and 1 quantitative experimental response: 1) CIC0 2) SM1_Dz(Z) 3) GATS1i 4) NdsCH 5) NdssC 6) MLOGP 7) quantitative response, LC50 [-LOG(mol/L)]

Related Studies

Please, cite the following paper if you publish results based on the QSAR fish toxicity dataset: M. Cassotti, D. Ballabio, R. Todeschini, V. Consonni. A similarity-based QSAR model for predicting acute toxicity towards the fathead minnow (Pimephales promelas), SAR and QSAR in Environmental Research (2015), 26, 217-243; doi: 10.1080/1062936X.2015.1018938

Bibtex

@misc{Dua:2019, author = "Dua, Dheeru and Graff, Casey", year = "2017", title = "{UCI} Machine Learning Repository", url = "http://archive.ics.uci.edu/ml", institution = "University of California, Irvine, School of Information and Computer Sciences" }