Registration Dossier

Data platform availability banner - registered substances factsheets

Please be aware that this old REACH registration data factsheet is no longer maintained; it remains frozen as of 19th May 2023.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