QSAR_fish_toxycity (Q6037075)

**Data source**\N\NDavide 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).\N\NThis dataset was obtained from the UCI repository.\N\N**Dataset description**\N\N\NThis 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\N\N**Attribute description**\N\N6 molecular descriptors and 1 quantitative experimental response:\N1) CIC0\N2) SM1_Dz(Z)\N3) GATS1i\N4) NdsCH\N5) NdssC\N6) MLOGP\N7) quantitative response, LC50 [-LOG(mol/L)]\N\N\N**Related Studies**\N\NPlease, 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\N\N**Bibtex**\N\N@misc{Dua:2019,\Nauthor = "Dua, Dheeru and Graff, Casey",\Nyear = "2017",\Ntitle = "{UCI} Machine Learning Repository",\Nurl = "http://archive.ics.uci.edu/ml",\Ninstitution = "University of California, Irvine, School of Information and Computer Sciences" }