R/data.R

#' @title Fish Toxins
#' @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% 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).
#' @format data frame with 908 rows and 7 columns
#' \describe{
#' \item{c1c0}{molecular descriptor}
#' \item{sm1}{molecular descriptor}
#' \item{gat}{molecular descriptor}
#' \item{ndsch}{molecular descriptor}
#' \item{ndssc}{molecular descriptor}
#' \item{mlo}{molecular descriptor}
#' \item{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
"fish_tox"
ERGZ/myDataPackage documentation built on Feb. 13, 2020, 12:29 a.m.