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Administrative data

Endpoint:
water solubility
Type of information:
other: publication
Adequacy of study:
supporting study
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
other: Authoritative secondary source

Data source

Reference
Reference Type:
other: internet database
Title:
SciFinder ; CAS database of chemical and bibliographic information.
Author:
Chemical Abstracts Service 2540 Olentangy River Road Columbus, OH 43202 U.S.A.
Year:
2012
Bibliographic source:
http://www.cas.org/products/scifinder (query date November 2012)

Materials and methods

Test guideline
Guideline:
other: REACH guidance on QSARs R.6, 2008
Principles of method if other than guideline:
Calculation with Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2012 ACD/Labs), 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 estimation

Test material

Constituent 1
Chemical structure
Reference substance name:
4-morpholinopropanesulphonic acid
EC Number:
214-478-5
EC Name:
4-morpholinopropanesulphonic acid
Cas Number:
1132-61-2
Molecular formula:
C7H15NO4S
IUPAC Name:
3-morpholin-4-ylpropane-1-sulfonic acid
Test material form:
not specified
Details on test material:
- Name of test material :4-Morpholinepropanesulfonic acid ; 3-(4-Morpholino)propanesulfonic acid; 3-(N-Morpholino)propanesulfonic acid; 3-Morpholinopropanesulfonic acid; MOPS; Morpholinopropanesulfonic acid; WAS 15

Results and discussion

Water solubilityopen allclose all
Water solubility:
789 g/L
Temp.:
25 °C
Remarks on result:
other: Mass Intrinsic Solubility
Water solubility:
822 g/L
Temp.:
25 °C
pH:
1
Water solubility:
329 g/L
Temp.:
25 °C
pH:
2
Water solubility:
278 g/L
Temp.:
25 °C
pH:
3
Water solubility:
274 g/L
Temp.:
25 °C
pH:
4
Water solubility:
274 g/L
Temp.:
25 °C
pH:
5
Water solubility:
278 g/L
Temp.:
25 °C
pH:
6
Water solubility:
331 g/L
Temp.:
25 °C
pH:
7
Water solubility:
848 g/L
Temp.:
25 °C
pH:
8
Water solubility:
1 000 g/L
Temp.:
25 °C
pH:
9
Water solubility:
1 000 g/L
Temp.:
25 °C
pH:
10
Water solubility:
274 g/L
Temp.:
25 °C
pH:
4.5
Remarks on result:
other: Unbuffered water

Applicant's summary and conclusion

Conclusions:
Interpretation of results (migrated information): very soluble (> 10000 mg/L)
The study report describes a scientifically accepted calculation method for the water solubility prediction using the Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2012 ACD/Labs). 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 Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2012 ACD/Labs) .

Two following values were obtained :

- 822 g/L at pH 1 (25°C)

- 329 g/L at pH 2 (25°C)

- 278 g/L at pH 3 (25°C)

- 274 g/L at pH 4 (25°C)

- 274 g/L at pH 5 (25°C)

- 278 g/L at pH 6 (25°C)

- 331 g/L at pH 7 (25°C)

- 848 g/L at pH 8 (25°C)

- 1000 g/L at pH 9 (25°C)

- 1000 g/L at pH 10 (25°C)

- 274 g/L Unbuffered water pH 4.50 (25°C)

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