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The structures of the chemicals are presented in Supplemental material (Figures S1 and S2).
Individual rate and equilibrium parameters are related either to the properties of the chemicals, using extra-thermodynamic LFERs, or to the structures of the chemicals, using 3D-QSARs.
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The structure of the chemicals should be rather simple for well defined chemical categories.
Two software systems were used to compare the molecular structures of those chemicals with the structures of 120 LMW chemicals not known to be sensitizers.
The FTIR spectra show a number of significant peaks, indicating the complex structure of the chemical activated carbon sample.
However, the formualic structure of the chemical domain has a high probability for only one parse to be found.
Physicochemical properties are provided for each non-hydrogen atom rather than for the total structure of the chemical compound.
The structures of the test chemicals are shown in Figure 1.
The chemical structures of the five compounds are shown in Figure 1. Figure 1 Chemical structures of the five analytes.
The chemical structures of the selected compounds are provided in Figure 1. Figure 1 Chemical structures of the studied compounds.
The chemical structures of the other vitamins were determined prior to 1940.
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