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

Variable NameRoleTypeDemographicDescriptionUnitsMissing Values
no
no
no
no
no
no
no
no
no

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)]

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Creators

Davide Ballabio

Matteo Cassotti

Viviana Consonni

Roberto Todeschini

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