Amides, C16-C18 (even) , N,N'-ethylenebis

Water solubility

Link to relevant study record(s)

Reference

Reference 1

Endpoint:

water solubility

Type of information:

(Q)SAR

Adequacy of study:

weight of evidence

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
EPI Suite v4.11 Estimation Programs Interface Suite™ for Microsoft® Windows v 4.11. US EPA, United States Environmental Protection Agency, Washington, DC, USA.

2. MODEL (incl. version number)
WATERNT v1.01

3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
See “Test material information”

4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
See attached information on the model provided by the developer. Further information on the OECD criteria as outlined by the applicant is provided below under "Any other information of materials and methods incl. tables"

5. APPLICABILITY DOMAIN
See attached information and information as provided in "Overall remarks, attachments" section.

6. ADEQUACY OF THE RESULT
See assessment of adequacy as outlined in the "Overall remarks, attachments" section.

Qualifier:

according to guideline

Guideline:

other: REACH Guidance on QSARs R.6

Principles of method if other than guideline:

- Software tool(s) used including version: EPI Suite v4.11
- Model(s) used: WATERNT v1.01
The water solubility of organic compounds is estimated using a "fragment constant" methodology. The structure is divided into fragments and coefficient values of each fragment or group are summed together to yield the solubility estimate. For more information see ‘attached justification’ and/or 'Any other information on materials and methods incl. tables'.
The datasets used for the model development (1128 molecules) and for the external validation (4636 molecules) are described in the field 'Any other information on materials and methods incl. tables'.
- Model description: see field 'Justification for type of information', 'Attached justification' and 'Any other information on materials and methods incl. tables'
- Justification of QSAR prediction: see field 'Justification for type of information', 'Attached justification' and 'overall remarks'

GLP compliance:

no

Type of method:

other: QSAR

Water solubility:

0 mg/L

Temp.:

25 °C

Remarks on result:

other: QSAR result (C18-C18), no information on pH available.

Water solubility:

0 mg/L

Temp.:

25 °C

Remarks on result:

other: QSAR result (C18-C16), no information on pH available.

Water solubility:

0 mg/L

Temp.:

25 °C

Remarks on result:

other: QSAR result (C18-C18), no information on pH available.

Constituents of the substance contain long alkyl chains. Even in the case of the shortest chains (C16 -C16), the number of -CH2- instances (30) significantly exceeds the maximum number of those instances in the training set molecules (14). As a result, for all 3 constituents the minimum solubility value (log S = -12.00) is applied. Differences in the water solubility values in mg/L given above are resulting from differences in molecular weights.

Reference 2

Endpoint:

water solubility

Type of information:

(Q)SAR

Adequacy of study:

weight of evidence

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, with adequate and reliable documentation / justification

Justification for type of information:

1. SOFTWARE
EPI Suite v4.11 Estimation Programs Interface Suite™ for Microsoft® Windows v 4.11. US EPA, United States Environmental Protection Agency, Washington, DC, USA.

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

3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
See “Test material information”

4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
See attached information on the model provided by the developer. Further information on the OECD criteria as outlined by the applicant is provided below under "Any other information of materials and methods incl. tables"

5. APPLICABILITY DOMAIN
See attached information and information as provided in "Overall remarks, attachments" section.

6. ADEQUACY OF THE RESULT
See assessment of adequacy as outlined in the "Overall remarks, attachments" section.

Qualifier:

according to guideline

Guideline:

other: REACH Guidance on QSARs R.6

Principles of method if other than guideline:

- Software tool(s) used including version: EPI Suite v4.11
- Model(s) used: WSKOWWIN v1.42
The water solubility of organic compounds is estimated starting from the log octanol-water partition coefficient (log Kow). 12 compound classes are identified, associated to correction factors, and used in a multi-linear regression including log Kow and melting point and/or molecular weight. The water solubility is then estimated with one of two possible equations. For more information see ‘attached justification’ and/or 'Any other information on materials and methods incl. tables'.
The datasets used for the model development (1450 molecules) and for the external validation (85 and 817 molecules) are described in the field 'Any other information on materials and methods incl. tables'.
- Model description: see field 'Justification for type of information', 'Attached justification' and 'Any other information on materials and methods incl. tables'
- Justification of QSAR prediction: see field 'Justification for type of information', 'Attached justification' and 'overall remarks'

GLP compliance:

no

Type of method:

other: QSAR

Water solubility:

0 mg/L

Temp.:

25 °C

Remarks on result:

other: QSAR result (C18-C18), no information on pH available.

Water solubility:

0 mg/L

Temp.:

25 °C

Remarks on result:

other: QSAR result (C18-C16), no information on pH available.

Water solubility:

0 mg/L

Temp.:

25 °C

Remarks on result:

other: QSAR result (C16-C16), no information on pH available.

Melting point was not used as descriptor. The appropriate equation was used.

Reference 3

Endpoint:

water solubility

Type of information:

experimental study

Adequacy of study:

supporting study

Study period:

14 September 2021 to 4 November 2021

Reliability:

2 (reliable with restrictions)

Rationale for reliability incl. deficiencies:

guideline study without detailed documentation

Qualifier:

according to guideline

Guideline:

EU Method A.6 (Water Solubility)

Qualifier:

according to guideline

Guideline:

OECD Guideline 105 (Water Solubility)

Type of method:

column elution method

Water solubility:

< 0.001 g/L

pH:

> <

Remarks on result:

other: Due to the low solubility of the test item it was not possible to perform the pH analysis

Description of key information

<0.001 g/L 

The results of the previously carried out QSAR calculations clearly indicate that the substance is very insoluble in water (QSAR, EPI Suite v4.11, WSKOWWIN v1.42)

Key value for chemical safety assessment

Water solubility:

0.001 g/L

Additional information

The water solubility of the substance Amides, C18, branched and linear was determined by flask method according to EU Method A.6.