Dinitro-6-sec-butylphenol

This model encompasses 222 atom contributions derived from a training set with 1868 experimental log Kow values. Compounds capable of intramolecular hydrogen bonding were excluded from the training set. Experimental measurements done in acidic or buffered solutions were not used. Kow estimations are estimated to be precise to within 0.4 log unit (equivalent to the precision of many experimental determinations). The model is implemented in the Toolkit and in SmilogP [42]. The application of this method to two compounds, 2-bromoethyl ethanoate and 2,4-dinitro-6-sec-butylphenol, is illustrated in Figures 13.4.2 and 13.4.3. Experimental log Kow values for these compounds are 1.11 for 2-bromoethyl ethanoate [13] and 3.143 0.010 (also 3.69 4.1 0.2) for 2,4-dinitro-6-rec-butylphenol [9]. 

Figure 13.4.3 Estimation of K0w for 2,4-dinitro-6-sec-butylphenol using the method of Broto et al. [46] ( means aromatic).

Dinitro-6-sec-butylphenol (the pesticide Dinoseb), p-nitrophenol, and o-nitrophenol inhibit the metabolism of 2,4-DNP (Eiseman etal. 1974). O-nitrophenol is a competitive inhibitor and is metabolized by the same enzyme as 2,4-DNP. 2,4-Dinitro-6-sec-butylphenol and p-nitrophenol are non-competitive inhibitors of 2,4-DNP metabolism. If an individual is exposed simultaneously to... 

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