On this Picostat.com statistics page, you will find information about the toxicity data set which pertains to Toxicity of Carboxylic Acids Data. The toxicity data set is found in the robustbase R package. You can load the toxicity data set in R by issuing the following command at the console data("toxicity"). This will load the data into a variable called toxicity. If R says the toxicity data set is not found, you can try installing the package by issuing this command install.packages("robustbase") and then attempt to reload the data. If you need to download R, you can go to the R project website. You can download a CSV (comma separated values) version of the toxicity R data set. The size of this file is about 2,242 bytes.
Toxicity of Carboxylic Acids Data
The aim of the experiment was to predict the toxicity of carboxylic acids on
the basis of several molecular descriptors.
A data frame with 38 observations on the following 10 variables which are
attributes for carboxylic acids:
aquatic toxicity, defined as
log(IGC50^(-1)); typically the “response”.
log Kow, the partition coefficient
pKa: the dissociation constant
Energy of the lowest
unoccupied molecular orbital
Electrotopological state of the carboxylic group
Electrotopological state of the methyl group
The website accompanying the MMY-book:
Maguna, F.P., Núñez, M.B., Okulik, N.B. and Castro, E.A. (2003)
Improved QSAR analysis of the toxicity of aliphatic carboxylic acids;
Russian Journal of General Chemistry 73, 1792–1798.
plot(toxicity ~ pKa, data = toxicity)## robustly scale the data (to scale 1) using Qn
(scQ.tox <- sapply(toxicity, Qn))
scTox <- scale(toxicity, center = FALSE, scale = scQ.tox)
csT <- covOGK(scTox, n.iter = 2,
sigmamu = s_Qn, weight.fn = hard.rejection)
Dataset imported from https://www.r-project.org.