A Framework to Guide Selection of Chemical Alternatives (2014) / Chapter Skim
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13 Chemical Design: An Opportunity for Innovation
13 Chemical Design: An Opportunity for Innovation
Pages 195-204
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From page 195... ...
be used to predict both physicochemical Multidisciplinary teams are commonly tasked with properties and biological impacts so that the this effort. While the term de novo design is used structures selected for further development are here, the concept of designing chemicals to be the least likely to fail later on because of poor inherently safer is often referred to as "green environmental or toxicity performance.
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BOX 13-2 LESSONS FROM THE PHARMACEUTICAL INDUSTRY INNOVATION WITHIN THE COMMITTEE'S ALTERNATIVES ASSESSMENT FRAMEWORK Consideration of environmental and health In the search for alternatives, there will be cases consequences of chemical structures and physicochemical properties of new chemicals does not usually take place where alternatives assessment is not, by itself, until the very late in the process, if at all. One example of sufficient to identify a viable option.
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Chemical Design: An Opportunity for Innovation 197 FIGURE 13-1 Committee's framework highlighting where design and innovation occur.
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. By considering the safety concerns earlier in the need for the problematic chemical while the innovation process, development time and satisfying desired outcomes (an inherently soft resources might have been applied to solutions with material vs.
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A manufacturer with process usually begins either with the realization that a product containing a compound of concern may an unfilled, yet lucrative, opportunity exists and/or see a lack of satisfactory chemical offerings as a the identification of a novel concept or solution. problem that needs to be dealt with, but an Often, there is a gap between the desired outcomes innovator will view this same "problem" as the of a significant customer segment (or segments)
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In either of these approaches -- new design or new concept -- innovators should proactively check to see whether there are any environmental, health, Guidance for New Concept Creation or other red flags related to chemical hazard in the Generally, in its early stages the innovation design. They should use rules of thumb, process is strongly influenced by the needs of the structure/function relationships, computational tools, market, and concept creation is guided by an safer chemical lists and guides, and other early understanding of these market needs (and the indicators to guide design at each stage of competitive landscape)
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design filters (see Box 13-5) to eliminate chemicals highly likely to exhibit Stages 1-4 provide guidance for improving hazards associated with particular environmental and health attributes, by using undesirable physicochemical properties.
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They should be used to qualitatively screen for structural features associated with high probability of hazard. Two examples widely used in pharmaceutical chemistry, but not widely applied by those engaged in alternatives assessment, include: Avoid unhindered aromatic amines, which are strongly associated with carcinogenicity (Benigni and Passerini 2002)
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From page 203... ...
Redesign of an Existing Chemical Looking Forward: New Tools for Early Insights into Toxicity The considerations required for redesigning an existing chemical to minimize hazard while retaining The stages describe how to use what is known function overlap partly with those outlined in the about chemical structures and physicochemical previous section. Structural optimization to tune properties to design chemicals that avoid biological activity is not uncommon in the unfavorable characteristics.
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From page 204... ...
As in silico modeling of mechanisms and QSAR and the toxicology community moves toward a common QSDAR, should be used to guide designs that meet understanding about the value that can be gleaned environmental and health requirements as well as from these assays, it is likely that chemical designers functional performance. The most important aspect who can synthesize their compounds in a pure is to consider attributes that increase ecological or enough form to avoid artifacts from the assays could health risks, in tandem with other performance benefit from the ability to quickly screen compounds attributes, as early as possible in the design process.
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