Database on species

1 Interpretation of Experimental Data on Biochemical Reactions in Terms of Chemical Reactions 

3 Calculation of Species Properties at 298.15 K When the Reactant Consists of One, Two, or Three Species 

4 Calculation of Standard Thermodynamic Properties of Species of a One-species Reactant from the Apparent Equilibrium Constant at 298.15 K and the Standard Transformed Enthalpy of Reaction at 313.15 K 

Chapters 3-5 have described the calculation of various transformed thermodynamic properties of biochemical reactants and reactions from standard thermodynamic properties of species, but they have not discussed how these species properties were determined. Of course, some species properties came directly out of the National Bureau of Standard Tables (1) and CODATA Tables (2). One way to calculate standard thermodynamic properties of species not in the tables of chemical thermodynamic properties is to express the apparent equilibrium constant K in terms of the equilibrium constant K of a reference chemical reaction, that is a reference reaction written in terms of species, and binding polynomials of reactants, as described in Chapter 2. In order to do this the piiTs of the reactants in the pH range of interest must be known, and if metal ions are bound, the dissociation constants of the metal ion complexes must also be known. For the hydrolysis of adenosine triphosphate to adenosine diphosphate, the apparent equilibrium constant is given by 

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To do this all the reactants have to be in the database, except for one or two, The following three programs, which make this calculation in one step, are based on the concept of the inverse Legendre transform. The program to be used depends on the number of species in the reactant. The programs produce entries for the database on species. 

Estuarine Saltmarsh sharp-tailed and seaside sparrows Adult, juvenile Blood Obligate estuarine species high conservation concern existing database on exposure small home range... 

The animal database on the health effects of DEHP is more complete, especially for studies using the oral route (Figure 3-6). Most studies have been conducted in rodent species, particularly rats and mice, using acute, intermediate, and chronic exposure durations. However, results are available from monkey studies as well. Systemic investigations have focused on the liver. There are limited data for the kidney, thyroid, and pancreas. There are limited data from in vivo studies of immune function or neurotoxicity. On the other hand, there are a number of studies that have evaluated the developmental and reproductive effects of DEHP. There is also adequate information to demonstrate that DEHP is not genotoxic in any conventional in vivo or in vitro studies of genotoxicity. The hepatic carcinogenic potential of DEHP has been clearly demonstrated in rodents. 

Sex pheromones of female moth constitute the best-investigated group of insect pheromones, primarily because of their economic importance. Chemically they are very uniform, and their occurrence and biosynthesis have been discussed in detail in our previous review.1 Recently, an excellent review has been published by Ando.40 A complete searchable database on the pheromones of about 1800 species is found in the Pherobase database, which is freely available via the Internet29... 

The database on chlorine is robust. The irritant properties and toxicity of chlorine have been studied with controlled human exposures as well as with multiple species of laboratory animals. Exposure durations range from acute to chronic. Subjects with rhinitis or asthma appear to be more sensitive to the irritant effects of chlorine than healthy individuals. Thus, risk assessment addresses the potential for greater effects in these sensitive populations. 

A database on the thermodynamic properties of species of biochemical interest has been developed in Mathematica (7) as a package. In this package, BasicBiochemDataS (8), small matrices for 199 reactants (sums of species) contain the data at 298.15 K and zero ionic strength. There is a row in the matrix for each species that gives Af G ,Af W°, z,. ... 

This chapter has emphasized again the advantage of having A, G ° for an enzyme-catalyzed reaction as a function of temperature, pH, and ionic strength. If magnesium ions or other ions are bound by reactants, the free concentrations of more ions can be included as independent variables. This chapter has also emphasized the value of calorimetric data. More standard transformed enthalpies of reaction need to be measured so that temperature effeets can be calculated for more reactions. The database can also be extended by use of reliable estimation methods based on species properties. This may be especially useful with larger biochemical reactants where reactive sites are nearly independent. 

The Notre Dame group discuss the procedures used in the assembly of numeric databases on the kinetics of transient species in solution. Recent compilations are described and methods of data collection and use explained. 

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