Evaluation tools chemical

Devetak, L, Urbancic, K., Grm, W., Krnel, D., Glazar, S. (2004). Submicroscopic representations as a tool for evaluating students chemical conceptions. Acta Chimica Slovenica, 51, 799-814. 

EPA has developed an evaluation tool, the PBT Profiler, which predicts PBT potential of chemicals. The PBT Profiler estimates environmental persistence (P), bioconcentration potential (B), and aquatic toxicity (T) of discrete chemicals based on their molecular structure. It is Internet-based and there is no cost for use. 

At the fundamental level of equilibrium modeling the advantages are many. The model can combine a number of compartments through simple relationship to describe a realistic environment within which chemicals can be ranked and compared. Primary compartments that chemicals will tend to migrate toward or accumulate in can be identified. The arrangement of compartments and their volumes can be selected to address specific environmental scenarios. Data requirements are minimal, if the water solubility and vapor pressure of a chemical are known, other properties can be estimated, and a reasonable estimate of partitioning characteristics can be made. This is an invaluable tool in the early evaluation of chemical, whether the model be applied to projected environmental hazard or evaluation of the behavior of a chemical in an environmental application, as with pesticides. Finally, the approach is mathematically very simple and can be handled on simple computing devices. 

Prediction of chemical occurrence is a difficult task that depends on multitude of factors (i.e., physical-chemical properties, climate conditions, amount of product, mode of application, and exchange processes), but these models in combination with laboratory analysis can be a powerful tool for evaluating the chemical occurrence in the environment. 

Informed substitution enables the move from the use of chemicals of concern to safer chemicals, while minimizing the likelihood of unintended consequences. This technique has been demonstrated to be an effective tool and is recognized [8] for guiding the evaluation of chemicals or products in the context of functional need. The options for meeting a functional need can be arrayed along a spectrum of preference based on environmental and human health characteristics. Decisions based on informed substitution will avoid an inclination to select an alternative that may appear more benign only because it is poorly characterized. 

A software application designed to help companies evaluate new chemical alternatives for concern characteristics. The P2 Framework organizes and integrates the SAR/QSAR tools and methodologies OPPT uses to evaluate new chemicals... 

Safety is a judgment made by regulatory authorities and is based on toxicity and risk assessment data. Safety is not measurable. It is impossible to evaluate a chemical for absolute safety, since biological risk is most often a statistical event in a mixed human population. Further, because of sophisticated analytical tools, even minute traces of chemicals can now be quantified. However, this does not mean these chemicals should invoke toxicological suspicion because people have been exposed to and ingested these for a long time without obvious adverse effects. 

The suitability of LCA as a tool for environmental evaluation of chemical products and processes has been suggested by several authors to be involved in the development and promotion of green/sustainable chemistry [44, 76-79]. The tool is well known by the chemical industry, which uses it for product and process development, marketing and communication with public authorities and clients, among other purposes. 

Structure-activity relationship (SAR) analysis is a critical tool in the research and development of new industrial and agricultural chemicals and is the first line of approach in the cancer hazard evaluation of chemicals. Careful SAR analyses can spot or reveal potential health hazard of new chemicals early in the research and development stage. SAR considerations are also essential for designing and selecting appropriate batteries of tests to study the potential toxicity of chemicals and to elucidate their molecular mechanisms of action. 

As previously mentioned, predictive approaches are the obvious tool for preventive evaluations. For chemicals already present in the environment, distribution and fate models are extremely useful, possibly in combination with experimental measurements. Monitoring work should be planned on the basis of the results of environmental models and... 

Level III Model The two simple models require minimum input, the mathematical solution is not complex, and they provide some useful perspective. It is obvious, however, that these models are simplistic and do not provide a realistic representation of the namral environment. The Level IE model (Fig. 10.9) introduces an added level of complexity by considering the rates at which a compound moves between compartments that results in a steady state where the distribution among compartments is not at equilibrium. More data is required and the mathematical solution becomes more complex. The amount of information generated increases and a more comprehensive analysis of the behavior of the compound is provided. While this model can in no way be considered exact in the way it represents chemical behavior, the level of complexity achieved is such that it has become an acceptable evaluative tool. 

Torres CM, Gadaha MA, Mateo-Sanz JM, EsteUer LJ. Evaluation tool for the environmental design of chemical processes. Ind Eng Chem Res 2011 50 13466-74. 

The Standard Molecular Data (SMD) format is designed to provide such an integration tool on the basis of a file format. It has been developed in the course of the CASP project (Computer Assisted Synthesis Planning) which is run by a consortium of seven German and Swiss Chemical Companies (BASF, Bayer, Ciba-Geigy, Hoechst, E Merck, Hoffmann La Roche and Sandoz). The basis of this development was the Molfile format of the earlier SECS program (4) (Simulation and Evaluation of Chemical Synthesis). 

Patlewicz, G., Jeliazkova, N., Gallegos, A., Worth, A. P. (2008a). Toxmatch—Anew software tool to aid in the development and evaluation of chemically similar groups. SAR... 

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