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EC number: 205-598-9 | CAS number: 143-29-3
Partition coefficient
Administrative data
Link to relevant study record(s)
Description of key information
1.07 - 2.73 (calculated values)
Key value for chemical safety assessment
- Log Kow (Log Pow):
- 1.83
- at the temperature of:
- 20 °C
Additional information
An experimental determination of the partition coefficient cannot be conducted because the substance is surface active.
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 0.51.
Calculation 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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