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:

CIC0
SM1_Dz(Z)
GATS1i
NdsCH
NdssC
MLOGP
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

Tables

Qsar Fish Toxicity

@kaggle.ishandutta_qsar_fish_toxicity_data_set.qsar_fish_toxicity

24.1 KB
907 rows
7 columns


CREATE TABLE qsar_fish_toxicity (
  "n_3_26" DOUBLE,
  "n_0_829" DOUBLE,
  "n_1_676" DOUBLE,
  "n_0" BIGINT,
  "n_1" BIGINT,
  "n_1_453" DOUBLE,
  "n_3_770" DOUBLE
);