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EC number: 205-598-9
CAS number: 143-29-3
1.07 - 2.73 (calculated values)
An experimental determination of the
partition coefficient cannot be conducted because the substance is
The estimated log Kow values range from 1.07
to 2.73. The mean value was calculated to 1.83 with a standard deviation
of log Kow: ALOGPs was developed with 12,908 molecules from the PHYSPROP
database using 75 E-state indices. 64 neural networks were trained using
50% of molecules selected by chance from the whole set. The logP
prediction accuracy is root mean squared error rms=0.35 and standard
mean error s=0.26.
Based on the available results a mean value
is calculated. This average value is calculated to provide a "consensus"
prediction. The average values may have better stability of predictions
since the averaging may decrease the variance across different
predictors. The sample standard deviation is given as well (with
division under square root by N-1, where N is the number of predictions).
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