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Please be aware that this old REACH registration data factsheet is no longer maintained; it remains frozen as of 19th May 2023.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

Administrative data

Endpoint:
water solubility
Type of information:
experimental study
Adequacy of study:
key study
Reliability:
1 (reliable without restriction)
Rationale for reliability incl. deficiencies:
guideline study

Data source

Reference
Reference Type:
study report
Title:
Unnamed
Year:
2002
Report date:
2002

Materials and methods

Test guideline
Qualifier:
according to guideline
Guideline:
OECD Guideline 105 (Water Solubility)
Deviations:
no
GLP compliance:
yes
Type of method:
flask method

Test material

Constituent 1
Chemical structure
Reference substance name:
-
EC Number:
441-070-6
EC Name:
-
Cas Number:
61826-76-4
Molecular formula:
C14H11NO2
IUPAC Name:
(2S)-2-hydroxy-2-(3-phenoxyphenyl)acetonitrile

Results and discussion

Water solubilityopen allclose all
Key result
Water solubility:
106.1 mg/L
Conc. based on:
test mat. (dissolved fraction)
Temp.:
20 °C
pH:
ca. 6.7
Remarks on result:
other: mean of day 1 and day 3
Water solubility:
105.7 mg/L
Conc. based on:
test mat. (dissolved fraction)
Incubation duration:
1 d
Temp.:
20 °C
pH:
6.8
Water solubility:
106.1 mg/L
Conc. based on:
test mat. (dissolved fraction)
Incubation duration:
2 d
Temp.:
20 °C
pH:
ca. 6.7
Water solubility:
106.5 mg/L
Conc. based on:
test mat. (dissolved fraction)
Incubation duration:
3 d
Temp.:
20 °C
pH:
ca. 6.7
Details on results:
The concentrations of the test substance (hydrolyses product) was constant between days 1 and 3 at both temperatures. Therefore, the mean of days 1 and 3 was taken as the solubility of the test substance, according to the guidelines. The mass concentration of the test item in deionized water is 106.1 mg/L at 20 °C and 105.7 mg/L at 30 °C.

Any other information on results incl. tables

Preliminary test:

The preliminary test indicated a water solubility of the test item in deionized water at approximately 100 -150 mg/L. The test substance hydrolysed in water. The degradation of a test substance solution with 50 mg/L was completed after about 1 hour. It was not possible to calibrate an analytical method for the test substance because it degraded partly during the run. Therefore the concentration of the hydrolysis product was determined. Probably, the nitrile-group of the test substance reacts with water to the corressponding carbonic acid. In saturated solutions/emulsions the degradation was not complete, both components were present. Therefore, the flask method was chosen for the main test and supplementary the water solubility of the test substance was estimated with the software WSKOWIN, Version v1.4 (Syracuse Research Corporation, New York, USA).

WSKOWIN estimation:

The water solubility of the test item was estimated with the software WSKOWIN, Version v 1.4. The program estimates the water solubility of an organic compound using the log ocatanol-water partition coefficient (Kow). The estimated water solubility is 293.3 mg/L

Applicant's summary and conclusion

Conclusions:
The water solubility of the test item was determined according to the "flask method" described in OECD guideline 105 and found to be 106.1 mg/L at 20 °C and a pH of 6.7.
Executive summary:

The water solubility of the test item was determined according to the "flask method" described in OECD guideline 105 and found to be 106.1 mg/L at 20 °C and a pH of 6.7.