Registration Dossier
Registration Dossier
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EC number: 209-400-1 | CAS number: 576-26-1
Water solubility
Administrative data
Link to relevant study record(s)
Description of key information
A weight of evidence approach identified the water solubility of 2,6-xylenol to be 6.1 g/L at 25 °C (mean value). This value results in 2,6-xylenol being designated as soluble in water (solubility between 1000 and 10 000 mg/L) at 25 °C.
Key value for chemical safety assessment
- Water solubility:
- 6.1 g/L
- at the temperature of:
- 25 °C
Additional information
This endpoint is addressed on a weight of evidence basis. Three endpoints have been provided to form the weight of evidence; two of these are experimental values reported in formats which have been peer reviewed. The peer reviewed data are supported by a Quantitative Structure Activity Relationship (QSAR) calculation (EPI Suite vs 4.0) which estimates the water solubility to be in the same order of magnitude. All three were awarded a reliability score of 2 in accordance with the criteria for assessing data quality as set forth by Klimisch et al. (1997).
In the QSAR calculation, the WaterNT module in EPI Suite v 4.0 estimated the water solubility based on fragments to be 5296 mg/L at 25 °C. A publication referenced in EPI Suite (Yalkowsky SH and Dannenfelser SM, 1992) indicates the water solubility to be 6050 mg/L at 25 °C.
The first experimental value was taken from the Handbook of Aqueous Solubility Data and a publication in the Journal of Colloid and Interface Science. The water solubility was reported as 6047 mg/L at 25 °C.
The second experimental value was taken from the Handbook of Aqueous Solubility Data and a publication in the International Journal of Pharmaceutics. The water solubility was reported as 6231 mg/L at 25 °C.
The key value provided for the water solubility is the mean of the experimental values in g/L. Following the relatively high pKa value of 2,6-xylenol, a pH dependency within the environmentally relevant pH range is not expected.
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