Registration Dossier
Registration Dossier
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EC number: 203-865-4 | CAS number: 111-40-0
Partition coefficient
Administrative data
Link to relevant study record(s)
Description of key information
Calculated log Pow is -1.58, and calculated log D at pH 7 is -5.58.
Key value for chemical safety assessment
- Log Kow (Log Pow):
- -1.58
- at the temperature of:
- 20 °C
Additional information
Calculated log Pow for diethylenetriamine is -1.58 for the neutral species (i.e., pH > 12) and calculated log D is -5.58 for species occurring at pH 7. The substance is therefore highly hydrophylic, and exhibits low potential for partitioning to organic matter or accumulating in aquatic organisms. This same conclusion could be made even if the predicted log Pow were 10- or 100-fold lower than the true log Pow.
Dearden et al. (2003) compared the predictive accuracy of six different software products for estimation of log Pow. Using an evaluation set of 138 substances, the ACD Labs log P software was among the two most accurate; where 93.5% of the substances had predicted log Pow within 0.5 log units of the experimental value, and the predictions for all 138 substances had an overall standard error of 0.27. Based on this demonstrated accuracy, and the fact that predicted log Pow values for diethylenetriamine are far removed from any critical cut-off value (i.e. log Pow = 3,or 4.5), the predicted log Pow values for this substance are deemed to be suitably accurate.
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