R Dataset / Package robustbase / toxicity

On this R-data 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 with the library() command. 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

Description

The aim of the experiment was to predict the toxicity of carboxylic acids on the basis of several molecular descriptors.

Usage

data(toxicity)

Format

A data frame with 38 observations on the following 10 variables which are attributes for carboxylic acids:

toxicity: aquatic toxicity, defined as log(IGC50^(-1)); typically the “response”.
logKow: log Kow, the partition coefficient
pKa: pKa: the dissociation constant
ELUMO: Energy of the lowest unoccupied molecular orbital
Ecarb: Electrotopological state of the carboxylic group
Emet: Electrotopological state of the methyl group
RM: Molar refractivity
IR: Refraction index
Ts: Surface tension
P: Polarizability

Source

The website accompanying the MMY-book: http://www.wiley.com/legacy/wileychi/robust_statistics

References

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.

Examples

data(toxicity)
summary(toxicity)
plot(toxicity)
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)
as.dist(round(cov2cor(csT$cov), 2))

Dataset imported from https://www.r-project.org.

Attachments: csv, json

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