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Please be aware that this old REACH registration data factsheet is no longer maintained; it remains frozen as of 19th May 2023.

The new ECHA CHEM database has been released by ECHA, and it now contains all REACH registration data. There are more details on the transition of ECHA's published data to ECHA CHEM here.

Diss Factsheets

Physical & Chemical properties

Water solubility

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Administrative data

Link to relevant study record(s)

Reference
Endpoint:
water solubility
Type of information:
other: publication
Adequacy of study:
weight of evidence
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
other: Authoritative secondary source
Principles of method if other than guideline:
Calculation with ACD Labs software v11.02, which provides structure-based predictions physicochemical properties, ADME and toxicity parameters, NMR spectra & nomenclature.
GLP compliance:
no
Remarks:
(not applicable)
Type of method:
other: QSAR calculation
Water solubility:
19 g/L
Temp.:
25 °C
pH:
7
Remarks on result:
other: at pH 1,2,3,4,5,6,7,8,9,10 and unbuffered water
Details on results:
No further details available

Conclusions:
Interpretation of results: very soluble (> 10000 mg/L)
The study report describes a scientifically accepted calculation method for the water solubility prediction using the ACD Labs software v11.02 .No GLP criteria are applicable for the usage of this tool and the QSAR estimation is easily repeatable.
Executive summary:

The estimation of the Water solubility has been calculated with ACD Labs software v11.02 .

Two following values were obtained :

- 19 g/L at pH 1 (25°C)

- 19 g/L at pH 2 (25°C)

- 19 g/L at pH 3 (25°C)

- 19 g/L at pH 4 (25°C)

- 19 g/L at pH 5 (25°C)

- 19 g/L at pH 6 (25°C)

- 19 g/L at pH 7 (25°C)

- 19 g/L at pH 8 (25°C)

- 19 g/L at pH 9 (25°C)

- 19 g/L at pH 10 (25°C)

- 19 g/L Unbuffered water pH 7 (25°C)

Due to this estimation the substance is regarded to be very soluble in water.

Description of key information

Water Solubility:
1) 188 g/L (19°C, peer-reviewed internet database)
2) 18.8 vol% (no information on temperature and pH, handbook data)
3) 37,610.0 mg/L (25°C, very soluble (> 10000 mg/L), QSAR estimation using WSKOW v1.42 (EPIWIN software by US-EPA, supporting information)
4) 197,710.0 mg/L (25°C, very soluble (> 10000 mg/L), QSAR estimation using WATERNT v1.01 (EPIWIN software by US-EPA, supporting information)
5) QSAR estimation using the ACD Labs software v11.02:
Solubility in Pure Water: 20.1 mg/mL, pH 7, no information on temperature
Intrinsic Solubility : 20.1 mg/mL , no information on temperature and pH
6) 19 g/L (25°C, pH 1-10 and unbuffered; QSAR estimation, ACD Labs software v11.02, Authoritative secondary source)

Key value for chemical safety assessment

Water solubility:
19 g/L
at the temperature of:
25 °C

Additional information

The result "19 g/L (25°C, at pH 1-10 and unbuffered water)" was chosen as key value since unbuffered water is the most relevant medium for risk assessment. Furthermore, all available values lead to the conclusion that the substance is very soluble in water, i.e. >10000 mg/L, which is the most relevant information for further risk assessment, and can be regarded as valid due to the consistency of the available data.