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This activity was significantly affected by the compounds' lipophilicity, especially the calculated log p value [11].
The coefficients correlated to other partitioning systems such as the calculated log Poctanol water up to ∼14 and the retention factor (log kw) in reversed-phase liquid chromatography.
We might therefore expect our purely enthalpic calculated log k values to be less positive than experiment by about 6 units.
Table 3 reports the correlations between these calculated log P values and the experimental logBCF, for the chemicals used in the CAESAR model.
Due to the employment of N-monoalkyl 1R,2R-diaminocyclohexane derivatives and 3-hydroxycyclobutane-1,1-dicarboxylate as ligands, the calculated log P values of the complexes are around 1, suggesting a good balance of the lipophilicity and hydrophilicity.
Compounds of the MBTPsubDS dataset make a diverse collection of molecular structures covering wide ranges of property values, however they are mostly lipophilic compounds, with 85% of the compounds possessing calculated log P > 0.
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The calculated logs of Young's modulus, Poisson's ratio and density are inserted into the sections.
The total values of the re-calculated log-likelihood for the 20 years from 1989 to 2008 are superposed by gray curves in Figs. 3(a) and 3(b).
The calculated diff (log PN − I) values obtained (eq 3) are uniformly low by an average of 0.8 log units (Table 1).
Figure 8 Calculated transmission (log scale) through various Ag-TiO 2 systems using the transfer matrix method.
Despite chemical similarity and common ability to potentially serve as a source of l-selenocysteine, each selenazolidine compound appeared to elicit a unique pattern of mRNA responses and by either route of administration, there was no correlation between the magnitude of response of any gene and the calculated C log P values of the organoselenium compounds.
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