DOI: 10.6084/m9.figshare.7210019
title: GHS Safety Fingerprints

description: Spreadsheets targeted at the analysis of GHS safety fingerprints.<br><br>AbstractOver a 20-year period, the UN developed the Globally Harmonized System (GHS) to address international variation in chemical safety information standards. By 2014, the GHS became widely accepted internationally and has become the cornerstone of OSHA’s Hazard Communication Standard. Despite this progress, today we observe that there are inconsistent results when different sources apply the GHS to specific chemicals, in terms of the GHS pictograms, hazard statements, precautionary statements, and signal words assigned to those chemicals. In order to assess the magnitude of this problem, this research uses an extension of the “chemical fingerprints” used in 2D chemical structure similarity analysis to GHS classifications. <br>By generating a chemical safety fingerprint, the consistency of the GHS information for specific chemicals can be assessed. The problem is the sources for GHS information can differ. For example, the SDS for sodium hydroxide pellets found on Fisher Scientific’s website displays two pictograms, while the GHS information for sodium hydroxide pellets on Sigma Aldrich’s website has only one pictogram. A chemical information tool, which identifies such discrepancies within a specific chemical inventory, can assist in maintaining the quality of the safety information needed to support safe work in the laboratory. The tools for this analysis will be scaled to the size of a moderate large research lab or small chemistry department as a whole (between 1000 and 3000 chemical entities) so that labelling expectations within these universes can be established as consistently as possible.<br>Most chemists are familiar with programs such as excel and google sheets which are spreadsheet programs that are used by many chemists daily. Though a monadal programming approach with these tools, the analysis of GHS information can be made possible for non-programmers. This monadal approach employs single spreadsheet functions to analyze the data collected rather than long programs, which can be difficult to debug and maintain. Another advantage of this approach is that the single monadal functions can be mixed and matched to meet new goals as information needs about the chemical inventory evolve over time. <br>These monadal functions will be used to converts GHS information into binary strings of data called “bitstrings”. This approach is also used when comparing chemical structures. The binary approach make data analysis more manageable, as GHS information comes in a variety of formats such as pictures or alphanumeric strings which are difficult to compare on their face. Bitstrings generated using the GHS information can be compared using an operator such as the tanimoto coefficent to yield values from 0 for strings that have no similarity to 1 for strings that are the same. <br>Once a particular set of information is analyzed the hope is the same techniques could be extended to more information. For example, if GHS hazard statements are analyzed through a spreadsheet approach the same techniques with minor modifications could be used to tackle more GHS information such as pictograms.<br>Intellectual Merit. This research indicates that the use of the cheminformatic technique of structural fingerprints can be used to create safety fingerprints. Structural fingerprints are binary bit strings that are obtained from the non-numeric entity of 2D structure. This structural fingerprint allows comparison of 2D structure through the use of the tanimoto coefficient. The use of this structural fingerprint can be extended to safety fingerprints, which can be created by converting a non-numeric entity such as GHS information into a binary bit string and comparing data through the use of the tanimoto coefficient.<br>Broader Impact. Extension of this research can be applied to many aspects of GHS information. This research focused on comparing GHS hazard statements, but could be further applied to other bits of GHS information such as pictograms and GHS precautionary statements. Another facet of this research is allowing the chemist who uses the data to be able to compare large dataset using spreadsheet programs such as excel and not need a large programming background. Development of this technique will also benefit the Chemical Health and Safety community and Chemical Information communities by better defining the quality of GHS information available and providing a scalable and transferable tool to manipulate this information to meet a variety of other organizational needs.