Compound Details

Compound C - Mineral Filler Loaded Smoked sheet 100 

Natural Ageing of Rubber - Changes in Physical Properties Over 40 Years 

Compound J - General Purpose Polysar 301 (high unsaturation) 100 

Compound K - Good Ageing Polysar 100 hutyl (low unsaturation) 100 

The in vivo data sets can be classified as compound details, adverse drug reaction data (ADR), pharmacokinetic data and animal toxicity data. 

Among the compound details collected are the following drug indication, therapeutic area, market status including country and approval status, trade names, routes of administration and chemical class. For most of these data types, there is information on more than 1200 drugs. 

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In 1951, Witkop et al. interpreted the infrared spectra of quinol-2-and -4-ones to favor the oxo formulation. Since then, many investigators, especially Mason, have reported that potential a- and y-hydroxy compounds show infrared absorption bands in the vN—H (3500-3360 cm ) and vC—O (1780-1550 cm ) regions of the spectrum and, hence, exist predominantly in the oxo form references to this work appear in Table I. A study of the bands which occur in the NH-stretching region of the infrared spectra of a series of substituted pyrid-2-ones and quinol-2-ones also supported an oxo formulation for these compounds. Detailed band assignments have been published for pyrid-2- and -4-one. Mason has reported that solutions of j8-hydroxy compounds in chloroform or carbon tetrachloride show... 

More useful for synthetic purposes, however, is the combination of the zinc-copper couple with methylene iodide to generate carbene-zinc iodide complex, which undergoes addition to double bonds exclusively to form cyclopropanes (7). The base-catalyzed generation of halocarbenes from haloforms (2) also provides a general route to 1,1-dihalocyclopropanes via carbene addition, as does the nonbasic generation of dihalocarbenes from phenyl(trihalomethyl)mercury compounds. Details of these reactions are given below. 

In addition to the imidazole-based compounds detailed earlier, more recently the Schering-Plough group reported on several new series of H3 antagonists including oximes (47) [121], benzimidazoles (48) [122], benzimidazolones (49) [123], and indoles (50) [124]. All of the compounds shown have K] of less than 10 nM in guinea-pig brain. 

For most compounds detailed flammability zone data are not available. In this case an estimate can be made of the location of point S, as shown in Figure AC-6. Point S can be approximated by a line starting at the pure air point and connecting through a point at the intersection of the LFL with the stoichiometric line. Equation AC-7 can be used to determine the gas composition at point S. Referring to Figure AC-2, we know the gas composition at points R and M and wish to calculate the gas composition at point S. Let A represent the fuel and C the oxy-... 

All PCDD/F isomers are solids with high melting points, but low vapor pressure and low solubihty in water. The high octanol-water coefficients are an indication of the observed bioaccumulative behavior in plants and animals for these compounds. Detailed environmentally important physicochemical properties can be found in the literature. All higher chlorinated compounds are very persistent in the environment with half-lives of 5-10 years photolysis with sunlight is the only degradation process in the environment. 

We have evaluated the various approaches described above by means of simulated virtual screening searches on the MDL Drug Data Report (MDDR) database. After removal of duplicates and molecules that could not be processed using local software, a total of 102 535 molecules were available for searching. These molecules were represented by 988-bit Tripos Unity 2D fingerprints, and searched using the eleven sets of active compounds detailed in Table 1. 

Like X-ray diffraction patterns, neutron and electron diffraction patterns provide averaged information about the structure of a compound. Details of these techniques are given in works by Hirsch et al. (1965) and West (1988). Neutron diffraction involves interaction of neutrons with the nuclei of the atoms. As the neutrons are scattered relatively evenly by all the atoms in the compound, they serve to indicate the positions of the protons in an oxide hydroxide. This technique has been applied to elucidation of the structure and/or magnetic properties of goethite (Szytula et al., 1968 Forsyth et al., 1968), akaganeite (Szytula et al., 1970), lepidocrocite (Oles et al., 1970 Christensen Norlund-Christensen, 1978), hematite (Samuelson Shirane, 1970 Fernet et al., 1984) and wiistite (Roth, 1960 Cheetham et al., 1971 Battle Cheetham, 1979). A neutron diffractogram of a 6-line ferrihydrite was recently produced by Jansen et al. (2002) and has helped to refine its structure (see chap. 2). 

Eleven isoparaffins having 16 to 34 carbon atoms per molecule were prepared in quantities of 600 to 1000 grams. Table I presents a brief description of the compounds. Details of the methods used in their synthesis and additional important physical properties will be presented elsewhere (10). The purity of all compounds is estimated to be 95 mole % or better. 

Musty or potato-like flavor and aroma have been observed as a defect in milk (Hammer and Babel 1957) and Gruyere de Comte cheese (Dumont et al. 1975). This off-flavor results from the production of nitrogenous cyclic compounds by Pseudomonas taetrolens and P. perolens (Morgan 1976). Musty-flavored compounds produced by these organisms include 2,5-dimethylpyrazine and 2-methoxy-3-isopropyl-pyrazine. The Gruyere de Comte with potato off-flavor contained 3-methoxy-2-propyl pyridine, as well as alkyl pyrazine compounds (Dumont et al. 1975). Murray and Whitfield (1975) postulated that alkyl pyrazines are formed in vegetables by condensation of amino acids such as valine, isoleucine, and leucine with a 2-carbon compound. Details of the synthetic mechanism in pseudomonads are unknown. 

Mean values ( xl bile/30 minutes) for each group are calculated and compared to that of the control group. If bile flow is affected by the test compound detailed analysis of the bile with respect to cholesterol, bile acids and phospholipids should be performed to elucidate the underlying mechanism. 

Compound (details) Plant source (family) / plant part/ Taste (other targets) /in vivo effects ... 

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