R Consortium funds {volcalc} package development

July 10, 2023
drawing of a beaker with bubbles coming out

We’re excited to announce that we received funding from the R Consortium for continued work on {volcalc}, an R package for calculating estimated volatility of chemicals.  {volcalc} began as a data science incubator project in collaboration with Dr. Laura Meredith, assistant professor in the School of Natural Resources and the Environment.  Volatility is an important chemical property that measures how readily chemicals evaporate under ambient conditions.  Volatility is time consuming to measure experimentally, especially for large numbers of compounds.  {volcalc} implements an algorithm called SIMPOL.1 to estimate volatility from chemical structure.  The Meredith lab has already applied this method to chemicals in the Kyoto Encyclopedia of Genes and Genomes (KEGG) database.

The funding we received is going to be used to continue developing the R package to make it applicable to other chemical information sources besides KEGG and expand the features and usability of the package. If you’re interested in checking out {volcalc} you can find installation instructions on GitHub.  Be warned though—we plan on making many breaking changes in this next phase of development!