Review of Existing QSAR/QSPR Models Developed for Properties Used in Hazardous Chemicals Classification System

The development of a globally harmonized system (GHS) on an international level requires various countries to classify chemicals according to hazardous properties using similar categories. The classification criteria include physical, toxic (health), and environmental properties. The GHS is also being included in the U.S. regulations through the Notice of Proposed Rulemaking issued in September 2009 by the Occupational Safety & Health Administration (OSHA). It has been suggested in the mlemaking that, in cases where experimental data are not available to predict some types of hazard, quantitative structure-activity relationships/quantitative structure-property relationships (QSAR/QSPR) can be applied as found necessary. Any chemical or physical property of the material can be related to information within an individual molecule and its structure, thereby developing prediction models such as QSAR and QSPR. This review examines the work published for QSARs/QSPRs (in addition to previously published reviews) on the prediction of some of the hazardous properties for selected hazard classes within the GHS regulation. These models are powerful but, at times, are limited in application for some types of compounds and properties. The development of extensive models will greatly enhance the need for hazardous classifications of chemicals.