PubMed · 243058
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D E Reilly. 1977. [Why a conceptual framework?].. https://pubmed.ncbi.nlm.nih.gov/243058/
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Using a semiempirical quantum chemical method (AM1), various properties (dipole moment, charge distribution, geometrical parameters, etc.) of 331 compounds were calculated. Various linear functions of these properties and their combinations were fitted to reproduce experimental aqueous solubilities. An 18-parameter function was derived that is reasonably simple, yet appears to be able to describe the aqueous solubilities of a wide range of organic compounds. The parameter set is essentially the one used in a recent similar study of octanol-water partition coefficients. The derived equation has important predictive value.
A theoretical calculation of the tritium quality factor is made and some of the results are presented. These results may contribute to a better dose equivalent assessment of tritium since there is some uncertainty, as is reflected in published data that are inconsistent. The results in this study support the ICRU Report 40 recommended value.