Using Model Programs

after considering the advantages and disadvantages, you decide to use model programs, the following steps should be followed  

FIGURE 6-4. Simplified Example of Adaptation of a Model Program 

DEVELOP SPECIFIC PROCESS SAFETY MANAGEMENT SYSTEMS 

Beware the temptation to adopt model programs wholesale. Before installing 

Using model programs offers the advantage of efficiency. Installation can be accomplished relatively quickly, often with minimal investment of staff time. Since model programs evolve from the experience of others, many of their kinks have already been worked out, which can facilitate implementation. 

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Use model programs to trigger ideas and focus or expedite the systems design effort. Look for opportunities to learn from the experience of others, but in most cases try to emphasize adapt" rather than adopt ... 

Figure 2. The percentage distribution ofthe most used modeling programs and method for acute toxicity limits in risk analysis condition in the CZ.

Figure 9 Relative accuracy of comparative models. Upper left panel, comparison of homologous structures that share 40% sequence identity. Upper right panel, conformations of ileal lipid-binding protein that satisfy the NMR restraints set equally well. Lower left panel, comparison of two independently determined X-ray structures of interleukin 1(3. Lower right panel, comparison of the X-ray and NMR structures of erabutoxin. The figure was prepared using the program MOLSCRIPT [236].

Figure 10 Models of complexes between BLBP and two different fatty acids. The fatty acid ligand IS shown in the CPK representation. The small spheres in the ligand-bmdmg cavity are water molecules, (a) Model of the BLBP-oleic acid complex, in which the cavity is not filled, (b) Model of the BLBP-docosahexaenoic acid complex, m which the cavity is filled. The figure was prepared using the program MOLSCRIPT [236].

LESOCOOL is an easy-to-use computer program for the determination of passive cooling potential by nighttime ventilation. 21 [t is based on a simple combined airflow and thermal model, originally described in Van der Maas and Roulet. -... 

Understand the model. Review the model program and develop an understanding of how it really works. It is often useful to draw a flow chart of the model process to be sure you completely understand it. 

Reconcile the resource requirements. The model program will involve some time requirements and may also call for some materials or information. Determine how the time will be made available, and where the materials and information will come from, before trying to use the model program. 

A related limitation of the model program approach is that these "transplants" rarely take full advantage of opportunities to link PSM into other company systems, for example, using existing human resources systems to manage process safety-related training. 

All chemists use models. Beginning chemistry students use plastic models to help them understand and visualize the structures of molecules. Recently, both students and experienced researchers have begun to use chemical drawing programs for the same purpose. 

In the following the standard unweighted linear regression model is introduced. All necessary equations are found in Table 2.1 and are used in program LINREG. In a later section (2.2.10) nonuniform weighting will be dealt with. 

Muscarinic M3 Receptor. A pharmacophore model was derived from known M3 receptor antagonists, using the program DISCO, and 3D searching was performed by Unity 3D in the Astra Charnwood in-house compound repository and the databases of several commercial suppliers. The 172 compounds that fitted the pharmacophore were screened for their M3-antagonistic potency. Several compounds with micromolar and even submicromolar activities resulted, for example, compound 13 (A50 M3 antagonism 0.2pM pA2 = 6.67 Fig. 16.2) [85],... 

It is essential that, with the use of evidence-based medicine to inform decisions in health care, the processes used in program development be as transparent as possible. Information about the limited evidence and inherent uncertainty should be disclosed and available for scrutiny, even within the software itself. In fact, in an attempt to maximize transparency, some have advocated open source development and publication of interactive software models [49, 50]. Certainly, details of methodologies, sources, and other techniques employed for development of the underlying models must be acknowledged. However, the proprietary nature of many of these programs must be taken into consideration and measures put into place to ensure confidentiality. Requested publication of all NIH-sponsored research online (in PubMed) [51] within a reasonable time frame after journal acceptance will help to ensure that these data are available in the public domain in short order. 

Fourteen formulations of chemical alternatives were submitted to EPA under confidentiality and they were assessed based on numerous human health and ecotoxicity endpoints in addition to bioaccumulation potential and environmental persistence. They were also screened for potential exposure to workers, users and the aquatic environment. Where data gaps existed, EPA experts used models and chemical analogs to estimate the hazard for a particular endpoint. The literature and test data reviews were published in the final report, Environmentally Preferable Options for Furniture Fire Safety Low Density Furniture Foam . In addition, each hazard endpoint was ranked with a concern level (High, Moderate or Low) based on the criteria used by the EPA s New Chemicals Program to rate the concern level of new chemicals submitted under the Toxic Substance Control Act (TSCA). As seen in Figure 8.2, where the hazard endpoint rankings are bold, the value is based on experimental data. Where the hazard endpoints are presented in italic font, the value is estimated based on models or chemical analogs. In this way, detailed hazard information was summarized and presented in a clear and concise format. 

The experimental results obtained in the laboratory by the researchers can be monitored using computer programs with help of empirical equations or models. Most of the computer-assisted procedures have been developed for HPLC separations and mainly for RPLC, and some of them are commercially available. 

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