fish_tox: Fish Toxins
In ERGZ/myDataPackage:
Description
Usage
Format
Details
Description
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
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).
Usage
1
Format
data frame with 908 rows and 7 columns
- c1c0
molecular descriptor
- sm1
molecular descriptor
- gat
molecular descriptor
- ndsch
molecular descriptor
- ndssc
molecular descriptor
- mlo
molecular descriptor
- resp
experimental response
Details
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
ERGZ/myDataPackage documentation built on Feb. 13, 2020, 12:29 a.m.
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Description Usage Format Details
Description
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 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).
Usage
1 |
Format
data frame with 908 rows and 7 columns
- c1c0
molecular descriptor
- sm1
molecular descriptor
- gat
molecular descriptor
- ndsch
molecular descriptor
- ndssc
molecular descriptor
- mlo
molecular descriptor
- resp
experimental response
Details
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
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