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Physical & Chemical properties

Water solubility

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Endpoint:
water solubility
Type of information:
(Q)SAR
Adequacy of study:
supporting study
Study period:
15-02-2017
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
results derived from a valid (Q)SAR model, but not (completely) falling into its applicability domain, and documentation / justification is limited
Remarks:
QPRF report and applicability domain status are not provided as model output
Justification for type of information:
1. SOFTWARE
OECD QSAR Toolbox

2. MODEL (incl. version number)
Multicase Log P model integrated into OECD QSAR Toolbox v.3.4.0.17

3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
c1(OCCNC(=O)CC)ccc(Oc2ccccc2)cc1

4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
Please refer to the attached document taken directly from the help file of MPBPWIN v1.43

5. APPLICABILITY DOMAIN
Please refer to the attached document taken directly from the help file of MPBPWIN v1.43

6. ADEQUACY OF THE RESULT
No QPRF report was provided by the tool but the query substance falls within the applicability domain of the model.
Principles of method if other than guideline:
The prediction was derived using the Multicase LogP model incorporated into the OECD QSAR Toolbox v3.4.0.17.
Water solubility:
34.6 mg/L
Executive summary:

The water solubility of propanamide, N-[2-(4-phenoxyphenoxy)ethyl]- was predicted as 34.6 mg/L using Multicase integrated into OECD QSAR Toolbox v3.4.0.17.

Endpoint:
water solubility
Type of information:
(Q)SAR
Adequacy of study:
supporting study
Study period:
15-02-2018
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 limited documentation / justification
Remarks:
No QPRF was provided as model output
Justification for type of information:
1. SOFTWARE
WSKOWWIN (EPI Suite)

2. MODEL (incl. version number)
WSKOWWIN v1.42

3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
c1(OCCNC(=O)CC)ccc(Oc2ccccc2)cc1

4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
Please refer to the attached document taken directly from the help file of WSKOWWIN 1.42

5. APPLICABILITY DOMAIN
Please refer to the attached document taken directly from the help file of WSKOWWIN v1.42

6. ADEQUACY OF THE RESULT
No QPRF report was provided by the tool but the query substance falls within the applicability domain of the model.
Principles of method if other than guideline:
As mentioned in the help file of the WSKOWWIN, the model is based on a standard linear regression using the training set data on the following endpoints:
a) Water Solubility
b) Log Kow
c) Melting point
d) molecular weight

Type of method:
other: QSAR
Water solubility:
12.99 mg/L
Temp.:
25 °C
Executive summary:

The water solubility of propanamide, N-[2-(4-phenoxyphenoxy)ethyl]-was predicted as 12.99 mg/L using WSKOWWIN v1.42.

Description of key information

The geometric mean of the Water Solubility predictions from two QSAR models was calculated.

Key value for chemical safety assessment

Water solubility:
21.2 mg/L

Additional information

The geometric mean of the Wsol predictions from the following two QSAR models was considered:

a) EPISuite WSKOWWIN v.1.42 (Predicted Water Solubiility = 12.99 mg/L)

b) OECD QSAR Toolbox v3.4.0.17 (Predicted Water Solubility using Multicase = 34.6 mg/L)