In Salter et al. (2016), 1 we compiled kinetic data for aromatic amine oxidation by manganese oxide from several sources. In Pavitt et al. (2017), 2 we reused the compiled data set for further correlation analysis using new descriptor data. In the process of preparing the latter, we discovered that some of the data from the former contained calculation errors and inconsistencies. We corrected the errors, normalized the data from Laha and Luthy (1990) 3 to [MnO 2 ], and used the improved set of rate constants (k rel ) in the correlation analysis reported in Pavitt et al. (2017). 2 The new recommended values of log krel for the data set from Laha and Luthy (1990) are now -0.626, 0, 0.737, 2.862, - 3.643, and -1.107 for aniline, and its 4-chloro, 4-methyl, 4-methoxy, 4-nitro, and 4-carboxylate congeners, respectively. Since these data were included in the training set for correlation analysis in Salter et al. (2016), 1 all of the correlation plots and regressions in that paper are affected. Fortunately, the overall result is improved correlations, in all cases and respects. Table 1. Fitted Coefficients and Statistics for the Linear Regression of Corrected Log krel against Selected Descriptors. Equation Numbers Refer to Table S9 in the Original Manuscript Updated versions of the four correlation plots that were given in the main text are shown in Figure 1. The most significant change is that 4-amino benzoate (#15) is no longer an outlier, which results in regression lines with narrower uncertainty intervals. The regression lines are also slightly steeper, so the new fitting coefficients are given in Table 1. (Table Presented).
ASJC Scopus subject areas
- Environmental Chemistry