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

Partition coefficient

Link to relevant study record(s)

Reference

Endpoint:

partition coefficient

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)
KOWWIN v1.68

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:

Calculation based on KOWWIN v1.68, Estimation Programs Interface Suite™ for Microsoft® Windows v4.10. US EPA, United States Environmental Protection Agency, Washington, DC, USA.
Model(s) used: KOWWIN v1.68
The octanol-water partition coefficient of organic compounds is estimated starting from the chemical structure, which is divided into fragments (atom or larger functional groups). Coefficient values of each fragment or group are summed together to yield the log P estimate. For the complete method's description see field 'Any other information on materials and methods incl. tables'.
The datasets used for the model development (2447 molecules) and for the external validation (10946 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 Material and methods'
Justification of QSAR prediction: see field 'Justification for type of information', 'Attached justification' and 'overall remarks'

GLP compliance:

no

Type of method:

other: QSAR

Partition coefficient type:

octanol-water

Type:

log Pow

Partition coefficient:

13.98

Remarks on result:

other: C18-C18, pH and temperature not given (QSAR)

Type:

log Pow

Partition coefficient:

13

Remarks on result:

other: C18-C16, pH and temperature not given (QSAR)

Type:

log Pow

Partition coefficient:

12.02

Remarks on result:

other: C16-C16, pH and temperature not given (QSAR)

Constituents of the substance contain long alkyl chains. Even in the case of the shortest chains (C16 -C16), the number of -CH2- instances (30) exceeds the maximum number of those instances in the training set molecules (18). As a consequence, all 3 constituents are not completely compliant with the applicability domain of the model, and it can be with a high confidence estimated that the log Kow is high: log Kow > 10.

Conclusions:

The constituents fit in the applicability domain of the model. The predictions are valid and can be used for classification and risk assessment.

Description of key information

The results of the calculations clearly indicate that the substance is highly lipophilic, with an estimated log Kow > 10 (QSAR, EPI Suite v4.11, KOWWIN v1.68)