QSAR aquatic toxicity
Donated on 9/22/2019
Data set containing values for 8 attributes (molecular descriptors) of 546 chemicals used to predict quantitative acute aquatic toxicity towards Daphnia Magna..
Dataset Characteristics
Multivariate
Subject Area
Physics and Chemistry
Associated Tasks
Regression
Feature Type
Real
# Instances
546
# Features
-
Dataset Information
Additional Information
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. to predict acute aquatic toxicity towards Daphnia Magna. LC50 data, which is the concentration that causes death in 50% of test D. magna over a test duration of 48 hours, was used as model response. The model comprised 8 molecular descriptors: TPSA(Tot) (Molecular properties), SAacc (Molecular properties), H-050 (Atom-centred fragments), MLOGP (Molecular properties), RDCHI (Connectivity indices), GATS1p (2D autocorrelations), nN (Constitutional indices), C-040 (Atom-centred fragments). Details can be found in the quoted reference: M. Cassotti, D. Ballabio, V. Consonni, A. Mauri, I. V. Tetko, R. Todeschini (2014). Prediction of acute aquatic toxicity towards daphnia magna using GA-kNN method, Alternatives to Laboratory Animals (ATLA), 42,31:41; doi: 10.1177/026119291404200106
Has Missing Values?
No
Variables Table
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0 to 9 of 9
Additional Variable Information
8 molecular descriptors and 1 quantitative experimental response: 1) TPSA(Tot) 2) SAacc 3) H-050 4) MLOGP 5) RDCHI 6) GATS1p 7) nN 8) C-040 9) quantitative response, LC50 [-LOG(mol/L)]
Dataset Files
| File | Size |
|---|---|
| qsar_aquatic_toxicity.csv | 22.4 KB |
Reviews
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pip install ucimlrepo
from ucimlrepo import fetch_ucirepo # fetch dataset qsar_aquatic_toxicity = fetch_ucirepo(id=505) # data (as pandas dataframes) X = qsar_aquatic_toxicity.data.features y = qsar_aquatic_toxicity.data.targets # metadata print(qsar_aquatic_toxicity.metadata) # variable information print(qsar_aquatic_toxicity.variables)
Ballabio, D., Cassotti, M., Consonni, V., & Todeschini, R. (2014). QSAR aquatic toxicity [Dataset]. UCI Machine Learning Repository. https://doi.org/10.24432/C5SG7H.
Creators
Davide Ballabio
Matteo Cassotti
Viviana Consonni
Roberto Todeschini
DOI
License
This dataset is licensed under a Creative Commons Attribution 4.0 International (CC BY 4.0) license.
This allows for the sharing and adaptation of the datasets for any purpose, provided that the appropriate credit is given.