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Chemical Space Plot Generator

An interactive R Shiny application for generating Chemical Space Plots (CSPs) — graphical tools that visualize the partitioning properties of chemicals across air, water, and organic matter.

Overview

CSPs illustrate how chemicals distribute between environmental media based on three fundamental partition ratios: KAW (air–water), KOW (octanol–water), and KOA (octanol–air). This app eliminates the manual effort of recalculating threshold lines when compartment volumes change.

Features

  • Multiphase Plot — log KAW vs log KOW with customizable compartment volumes and mole fraction thresholds
  • Atmospheric Plot — log KAW vs log KOA for atmospheric chemistry applications
  • Custom Data Overlay — upload a CSV of compounds (only 2 of 3 partition ratios required; the third is auto-calculated)
  • Threshold Indicators — centroid arrows, triangular, and curved indicator options
  • Flexible Aesthetics — adjustable colours, line weights, labels, axis ranges, and shading
  • Export — download publication-ready plots as PNG or SVG

Getting Started

Requirements

R packages: shiny, dplyr, ggplot2, ggrepel, ragg, shinyjs, colourpicker, shinycssloaders

Run

# Install dependencies
install.packages(c("shiny", "dplyr", "ggplot2", "ggrepel", "ragg", "shinyjs", "colourpicker", "shinycssloaders"))

# Launch the app
shiny::runApp()

CSV Template

Upload a CSV with the following columns:

Compound logKow logKoa logKaw Group

Only two of the three partition ratio columns are required per compound. The Group column is optional and enables categorical colouring.

References

  1. S.C. Lee, D. Mackay, Environ. Sci. Technol. 14 (1995) 1839–1846.
  2. T. Gouin, D. Mackay, E. Webster, F. Wania, Environ. Sci. Technol. 34 (2000) 881–884.

Author

Eric Wootton