robustbase: toxicity – R documentation

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toxicity

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, package="robustbase")

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: https://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))

robustbase

Basic Robust Statistics

v0.93-7

GPL (>= 2)

Authors

Martin Maechler [aut, cre] (<https://orcid.org/0000-0002-8685-9910>), Peter Rousseeuw [ctb] (Qn and Sn), Christophe Croux [ctb] (Qn and Sn), Valentin Todorov [aut] (most robust Cov), Andreas Ruckstuhl [aut] (nlrob, anova, glmrob), Matias Salibian-Barrera [aut] (lmrob orig.), Tobias Verbeke [ctb, fnd] (mc, adjbox), Manuel Koller [aut] (mc, lmrob, psi-func.), Eduardo L. T. Conceicao [aut] (MM-, tau-, CM-, and MTL- nlrob), Maria Anna di Palma [ctb] (initial version of Comedian)

Initial release

2021-01-04