Registration Dossier
Registration Dossier
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EC number: 252-043-1 | CAS number: 34454-97-2
Partition coefficient
Administrative data
Link to relevant study record(s)
Description of key information
The modeled partition coefficient of C4 sulfonamido alcohol is 2.83 (KOWWIN v1.68)
The pH-dependent modeled partition coefficient of the biodegradation product C4 glycine acid is 2.67 ± 1.00 at pH 5, 1.10 ± 1.00 at pH 7, and 0.90 ± 1.00 at pH 9 (ACD/Labs v12.00)
Key value for chemical safety assessment
- Log Kow (Log Pow):
- 2.83
- at the temperature of:
- 25 °C
Additional information
Partition coefficient (log P) of C4 sulfonamido alcohol was modeled using KOWWIN v1.68 as implemented within EPISUITE v4.10. This model fulfills the OECD Five Principles and is a valid QSAR. In particular, the model's performance was evaluated with the acrylate ester of C4 sulfonamido alcohol. The modeled log P was identical to the measured value. Also, the modeled log P and melting point of C4 sulfonamido alcohol were used to estimate water solubility. The resulting estimated compared well withthe measured value (110 v. 141 mg/L). These approaches provide strong support for the applicability of the model to the registered substance.
C4 glycine acid is produced during biodegradation of C4 sulfonamido alcohol. pH-Dependant partition coefficient (log D) values were calculated using ACD/Labs v12.00. This model also fulfills the OECD Five Principles and is a valid QSAR. Since the model uses microspeciation values, it is able to make predictions about partitioning of pH-active compounds. The software's training set contains a wide variety of fluorinated species, sulfonamides, alcohols and aliphatics which are structurally related to the C4 glycine acid, and it is therefore within the applicability domain of ACD/Labs software.
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