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This report was prepared by the Chemical Reactivity Panel of the Committee on Hazardous Materials, Division of Chemistry and Chemical Technology, National Research Council in response to a request from the U.S. Coast Guard for a systematic compatibility guide for the hazards of reaction between binary chemical components of adjacently loaded bulk cargoes. The present report represents an organized approach to the compilation of factual data on the safety or hazard of specified bulk chemicals when accidently mixed in transport, handling, or storage. The study was restricted to those materials regulated by the Coast Guard and shipped in bulk lots. The committee refrained from making any specific regulatory recommendations to the Coast Guard. This study by the committee parallels a similar and simultaneous effort by the Norwegian Shipowners Association.

The purpose of this research project was to evaluate and optimize existing computer programs based on classical thermodynamics in regard to their ability to predict chemical reactivity, stability, and cargo compatibility in ship-board situations where unusual combinations might exist. Numerous calculated thermodynamic and experimental parameters were evaluated for their ability to predict the stability (self-reactivity) and reactivity (with other chemicals) of chemical substances. Also, thermodynamic prediction of toxic combustion products was accomplished for 20 bulk-transported chemicals under varying conditions. It was concluded that the relationship between the parameters considered and chemical stability and reactivity is too obtuse for conventional statistical analysis. Subsequently, pattern recognition techniques were employed and 11 of the more promising parameters were evaluated. It was concluded that thermodynamic prediction of toxic combustion products offered greater utility in assessing the hazard of burning chemicals than present consensus rating systems (USCG(NAS-NRC) and NFPA), and a few experimental evaluations would be desirable to confirm the validity of the thermodynamic approach.

The report summarizes research concerning the reactivity patterns of titanium species in aqueous media. Redox and charge transfer reactions and mechanisms are discussed. Publications are listed.

This publication is a pocket-sized extract of information contained in 'The Reaction Rate Handbook' (DNA 1948H), Revised Edition, and other sources, and is a compendium of useful data for the convenience of atmospheric chemists, physicists, etc. The manual is broken down into five major categories; vis, Atmospheric Characteristics, Chemical Reactivity Data, Radiation Data, Electromagnetic Propagation Data, and Constants and Conversion Factors.

Pattern recognition is used to predict the relative reactivity of a molecule from its structural features. For this preliminary study the hydrolysis of substituted benzoic acids was selected as the model reaction system. Nine structurel features of seventy-nine ortho, meta, or para substituted benzoic acids were input to a master program of pattern recognition methods. These methods were 96.2% accurate in predicting the relative reactivity of the substituted acids. The features that describe the electronic structure of the substituent and its position on the aromatic ring were found to be more important for predicting the rate than the features that describe the steric size of the substituent. (Author), See also AD-784 391.

The Committee on Hazardous Materials of the National Research Council has developed a system of evaluating the potential hazard associated with the water transportation of industrial chemicals in bulk. The Hazard Evaluation System described in this report employs four main classes of hazards: fire, health, water pollution, and reactivity; and further subdivides the health, water pollution, and reactivity into subclasses. Under each class or subclass, a numerical rating is given to indicate the relative degree of potential hazard. General guidelines were developed to describe five levels of severity for each. The report concerns the rating system and contains only a short sample list of hazard ratings of chemicals.