Designing Safer Chemicals

Designing Safer Chemicals is a module that provides qualitative information about the toxicities of compounds within certain chemical classes or that have certain uses. The module helps estimating the qualitative toxicity of a particular substance based on SARs. It describes mechanisms of toxicity and is able to predict structural modifications that may reduce its toxicity. 

The module provides a search interface as well as directories for chemical classes, characteristics, and use of substances. Particularly interesting is an expert system for designing safer substances based on chemical classes. Selecting, for instance, the chemical class polymers gives access to the designing safer polymers entry, which leads to a series of questions (answers are marked in bold case)  

The polymer is cationic or potentially cation No Of C, H, N, 0, S, and Si two elements are integral Yes Halogens ar absent form the polymer No Halogens are only covantly bound to C Yes If present, Na, Mg, Al, K, and Ca are only monatomic cations Absent 

All other elements are present exclusively as impurities or in formulation Yes 

The Design Safer Compounds part of GCES can be extended with estimation software from the EPA for bioaccumulation (bcfwin), biodegradation (biowin), and aquatic toxicity (ecowin). 

With the advancement of technology, the designing and production of safer chemicals has become possible. Chemists can now manipulate the molecular structure to achieve this goal. 

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S. C. DeVito, ia S. C. DeVito and R. L. Garrett, eds.. Designing Safer Chemicals Green Chemistry for Pollution Prevention, American Chemical Society Symposium Series 640, American Chemical Society, Washington, D.C., pp. 194—223. 

Design safer chemicals. Chemical products should be designed to have minimal toxicity. 

Yin H, Anders MW, Korzekwa KR, Higgins L, Thummel KE, Kharasch ED, et al. Designing safer chemicals predicting the rates of metabolism of halogenated alkanes. Proc Natl Acad Sci USA 1995 92 11076-80. 

Tier III analysis Toxicokinetic/toxicodynamics. The role of ADME in designing safer chemicals... 

An understanding of the role of toxicokinetics and toxicodynamics in the manifestation of hazard is fundamental to designing safer chemicals and can guide early design choices. Toxicokinetics and toxicodynamics use the same principles to study toxicological phenomena as those that are used to study the therapeutic use of chemicals as medicines. Toxicokinetics is concerned with the time course of action of chemicals that involves the disposition of a chemical affected by absorption, distribution, metabohsm and excretion commonly referred to by the acronym ADME. 

Progressing toward the goal of designing safer chemicals requires that the relative safety of chemicals can be compared so that a clear decision process can be identified. The metrics to accomplish this evaluation of the relative hazards of chemicals are well estabhshed but have not been applied to the field of green chemistry, specifically, designing safer chemicals. 

Toxicity is a relative term and to have any usefulness in designing safer chemicals this concept must be clearly articulated to synthetic chemists. For a chemical to be declared a greener alternative there must be a mechanism for comparing the toxicity of one chemical with another. The hterature contains many references to qualitatively and quantitatively evaluating toxicity that can serve as guidance for characterizing the relative reduction in toxicity for a target chemical (see Table 2.3). ... 

A framework for designing safer chemicals using the concepts of green chemistry has been described. The framework is comprehensive because it expands the consideration of hazard... 

Lai, D.Y., Woo, Y.T., Argus, M.E., Arcos, J.C. (1996) Cancer Risk Reduction through Mechanism Based Molecular Design of Chemicals. In Designing Safer Chemicals (eds. S. DeVito R. Garrett) 254pp. American Chemical Society, Symposium Series 640, pp. 63-72. 

Green Chemistry Challenge 2003 Designing Safer Chemicals Award see http //www.epa.gov/greenchemistry/ dsca03.html... 

Design safer chemicals Chemical products should he designed to effect their desired function while minimizing their toxicity. 

The solvent can be toxic itself, but it may also facilitate the toxicity of solutes. On gaining information from structure-activity relationships (SAR), it is possible to minimize the hazard while maintaining efficacy of function. Designing safer chemicals can be accomplished through several different strategies, the choice of which is largely dependent on the amount of information that exists on the substance of interest. 

DeVito, S. C. (1996) In Designing Safer Chemicals Green Chemistry for Pollution Prevention, Vol. 640. 

Handbook of Green Chemistry Volume 9 Designing Safer Chemicals, First Edition. Edited by Robert Boethling and Adelina Voutchkova. 

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