Tabulation species

Acute toxicity studies. Tabulate species, sex, age, dose range, pharmacologic actions and interactions with other drugs, routes of administration, vehicle, toxic signs, lethal dose, time of death, etc. 

In summarizing the ADME studies, tabulate species, strain, and dose comparison data by the following ... 

C, and pH 2-12. Only species which may exceed 10% of the total core cation concentration are listed. Cations are written as free species if they occur chiefly as such in the pH range 2-12. When a cation is less stable than its hydroxy or oxy-complex at a pH below 7, the hydroxy or oxy-complex is listed instead of the free cation. Most of the free cations occur as H20-complexes. Elements such as Cu(II), Fe(III) and Th(IV) which form polymers, are assumed to occur at 10"" molal total concentrations. Brackets enclose possible values of n and/or m. Most of the tabulated species are discussed by Baes and Mesmer (23). ... 

Source Most of the tabulated species are discus,sed by Baes and Mesmer (1976, 1981). Table is modified after Langmuir (1979), Reprinted with permission from Techniques of estimating thermodynamic properties for some aqueous complexes of geochemical interest, D. Langmuir. In Chemical modeling in aqueous systems, ed. E. A. Jenne, Am. Chem. Soc. Symp. Ser. 93. Copyright 1979 American Chemical Society. 

Compilations of standard potentials provide information regarding the extent and direction of electron-transfer reactions between the tabulated species. Table 22-1 suggests, for example, that zinc is more easily oxidized than cadmium, and we conclude that when a piece of zinc is immersed in a solution of cadmium ions, metallic cadmium will deposit on the surface of the zinc, which will dissolve and produce zinc ions as long as there is an appreciable concentration of cadmium ions in the solution. On the other hand, cadmium has no tendency to reduce zinc ions, so a piece of cadmium immersed in a solution of zinc ions will remain unaffected. Table 22-1 also shows that iron(lll) is a better oxidizing agent than triiodide ion. Therefore, in a solution containing an equilibrium mixture of iron(III), iodide, iron(ll), and triiodide ions, we predict that iron(II) and triiodide will predominate. 

Some of the tabulated species are synonymous with other ones, but these difficult questions of taxonomic synonymy are not considered in this survey. 

Phenylboronic acid. The orientation of nitration in phenylboronic acid is very susceptible to changes in the medium (table 5.8). The high proportion of o-substitution in acetic anhydride is not attributable to a specific o-reaction, for the nt -ratios of the last tabulated pair of results are not constant. The marked change in the ratio was considered to be due to the formation in acetic anhydride of a complex, as illustrated below, which is 0 -orienting and activated as a result of the -t-1 effect. This species need only be formed in a small concentration to overwhelm... 

The chemical analyses tabulated ia this article ideatify "alkalinity" as a property of the water rather than a simple constituent. Alkalinity has been more broadly defined as "capacity for acid neutralization" (12,13). Common practice ia water analysis is to report alkalinity ia terms of bicarboaate and carbonate concentrations, although other ionic species also may contribute by reacting with the titrating acid. 

D o is the low pressure diffiisivity at the temperature of interest. (DizP) is a reduced diffiisivity pressure product at infinite reduced temperature and A, B, C, and E are constants. All are a function of P,. tabulated in Table 2-401. Component 1 is the diffusing species, while component 2 is the concentrated species. Critical properties are for the solvent. The pressure is given in Pa. The diffiisiv-ity is in mvsec. Errors from evaluation average near 15 percent. 

The previous definitions can be interpreted in terms of ionic-species diffusivities and conductivities. The latter are easily measured and depend on temperature and composition. For example, the equivalent conductance A is commonly tabulated in chemistry handbooks as the limiting (infinite dilution) conductance and at standard concentrations, typically at 25°C. A = 1000 K/C = ) + ) = +... 

Thermodynamic Functions of the Gases. To apply Eqs. (1-10), the free energies of formation, Ag , for all gaseous species as a function of temperature are required. Tabulated data were fit by a least-squares procedure to derive an analytical equation for AG° of each vapor species. For the plutonium oxide vapor species, the data calculated from spectroscopic data (3 ) were used for 0(g) and 02(g), the JANAF data (.5) were used and for Pu(g), data from the compilation of Oetting et al. (6) were used. The coefficients of the equations for AG° of the gaseous species are included in Table I. 

The resulting species is called a complex ion. The equilibrium constant for the formation of a complex ion is called its formation constant (itf). Tabulated values of Kf always refer to the equilibrium constant for the complex forming from the metal cation. Here, for example, is the reaction describing the complexation... 

Note that the distribution coefficient depends only on pH, pKa values, and P (not on concentration of sample species). Equation (4.7) is applicable to all lipophilicity calculations. Special cases, such as eq. 4.9, have been tabulated [275],... 

According to the aspherical-atom formalism proposed by Stewart [12], the one-electron density function is represented by an expansion in terms of rigid pseudoatoms, each formed by a core-invariant part and a deformable valence part. Spherical surface harmonics (multipoles) are employed to describe the directional properties of the deformable part. Our model consisted of two monopole (three for the sulfur atom), three dipole, five quadrupole, and seven octopole functions for each non-H atom. The generalised scattering factors (GSF) for the monopoles of these species were computed from the Hartree-Fockatomic functions tabulated by Clementi [14]. 

It should now be apparent how the species A1( A2, Bv and B2 arise. Character tables have been worked out and are tabulated for all the common point groups. Presenting all the tables here would go beyond the scope of the discussion of symmetry and group theory as used in this book. However, tables for some common point groups are shown in Appendix B. 

Calculation of the internal cell potential is a very complicated matter because the electrochemistry of all of the species within the protocell would have to be balanced subject to their composition quotient Q, after which the standard free energy would have to be established from tabulations. The transport of Na+ would also change this balance, along with the ionic strength of the solution and the stability of the proteins or prebiotic molecules within the protocell. Such non-equilibrium thermodynamics forms the basis of the protocell metabolism. The construction... 

The calculation of the concentrations of dissolved carbon species from total dissolved carbon and alkalinity is carried out in subroutine CARBONATE, presented in program DGC09. I have specified the equilibrium constants as functions of water temperature by fitting straight lines to the values tabulated by Broecker and Peng (1982, p. 151). 

Spectroscopists interested in elucidation of the molecular energy schemes studied the phosphorescence emission of over 200 compounds, of which 90 were tabulated by Lewis and Kasha in 1944. They classified phosphorescing substances in two classes, based on the mechanism of phosphorescence production. The first group comprises minerals or crystals named phosphors, where the individual molecule is not phosphorescent as such, but emits a shining associated with the presence of some impurity localized in the crystal. This type of phosphorescence cannot be attributed to a concrete substance. The second type of phosphorescence emission is attributed to a specific molecular species, being a pure substance in crystalline form, adsorbed on a suitable surface or dissolved in a specific rigid medium [22],... 

The molecular energies for the MP2/TZDP HY species are given in Table 18 and for the XH3Y compounds in Tables 19-23 for HF/ and MPn/TZDP++//MP2/TZDP level calculations. Table 18 is not used here to calculate BDEs but the tabulation is presented for the sake of completeness. It can, for example, be used in reactions of the type... 

While not referring directly to Group 14, a review24 on quantification of steric effects tabulates steric effect data such as cone angles for PR 3 and ASR3 species, which are useful comparisons for SiR3 and GeR3 substituents. 

Note, in using Equations 50 and 53 above, that tabulations of thermodynamic data for electrolytes tend to employ a 1 molar ess concentration for all species in solution. For situations defined to have a standard-state pH value different from 0 (which corresponds to a 1 molar concentration of solvated protons), the standard-state chemical potentials for anions and cations are determined as... 

Here m>u and m>UCd++ are molal concentrations of the unoccupied and occupied sites, respectively, and aCd++ is the activity of the free ion. Activity coefficients for the surface sites are not carried in the equation they are assumed to cancel. Equilibrium constants reported in the literature are in many cases tabulated in terms of the concentrations of free species, rather than their activities, as assumed here, and hence may require adjustment. 

For consistency of comparisons, the four tabulated structures were assigned as reference structures ( NRTSTR keylist) with full density-matrix averaging (NRTFDM keyword) for each species. 

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