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QSAR fish toxicity Data Set
Download: Data Folder, Data Set Description

Abstract: Data set containing values for 6 attributes (molecular descriptors) of 908 chemicals used to predict quantitative acute aquatic toxicity towards the fish Pimephales promelas (fathead minnow).

Data Set Characteristics:  

Multivariate

Number of Instances:

908

Area:

Physical

Attribute Characteristics:

Real

Number of Attributes:

7

Date Donated

2019-09-23

Associated Tasks:

Regression

Missing Values?

N/A

Number of Web Hits:

35782


Source:

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


Data Set 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. 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 Information:

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)]


Relevant Papers:

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



Citation Request:

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


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