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Diss Factsheets

Physical & Chemical properties

Water solubility

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Reference
Endpoint:
water solubility
Type of information:
(Q)SAR
Adequacy of study:
key study
Study period:
18 OCT 2022
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
results derived from a valid (Q)SAR model and falling into its applicability domain, with adequate and reliable documentation / justification
Justification for type of information:
1. SOFTWARE
OECD QSAR toolbox v4.5

2. MODEL (incl. version number)
WSKOWWIN v1.43

3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
CN(C)CCCN(C)CCO

4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
Please refer to the QMRF attached under 'Attached justification'.

5. APPLICABILITY DOMAIN
Please refer to the QPRF attached under 'Attached justification'.
Guideline:
other: REACH guidance on QSARs Chapter R.6
Version / remarks:
May 2008
Principles of method if other than guideline:
Software tool(s) used including version: OECD QSAR toolbox v4.5, EPI Suite v4.11
- Model(s) used: WSKOWWIN v1.43
- Model description: see field 'Attached justification'
- Justification of QSAR prediction: see field 'Justification for type of information', 'Attached justification'
Specific details on test material used for the study:
CN(C)CCCN(C)CCO
Water solubility:
1 000 000 mg/L
Temp.:
25 °C
Remarks on result:
other: No detail of pH
Conclusions:
The water solubility of test item was calculated to be 1e+006 mg/L using the US- EPA software WSKOWWIN v1.43.
Executive summary:

The estimation of water solubility was done using the software WSKOWWIN v.1.43 implemented in EPIWIN program. The water solubility of test item without user entered experimental melting point was predicted to be 1e+006 mg/L. The prediction was in the applicability domain of the model.

Description of key information

- water solubility of the substance 2-[[3-(dimethylamino)propyl]methylamino]ethanol (estimated using WSKOWWIN v.1.43 implemented in EPIWIN program, without user entered experimental melting point): 1000 g/L;


- prediction is in the applicability domain of the model.

Key value for chemical safety assessment

Water solubility:
1 000 000 mg/L
at the temperature of:
25 °C

Additional information