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.