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Please be aware that this old REACH registration data factsheet is no longer maintained; it remains frozen as of 19th May 2023.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

Physical & Chemical properties

Partition coefficient

Currently viewing:

Administrative data

Link to relevant study record(s)

Referenceopen allclose all

Endpoint:
partition coefficient
Type of information:
(Q)SAR
Adequacy of study:
key study
Study period:
2018-04-10
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:
please refer to 'Attached justification'
Guideline:
other: Guidance R.6
Principles of method if other than guideline:
- Software tool(s) used including version: EPIWIN v4.1
- Model(s) used: KOWWIN v1.68
- Model description: see field 'Attached justification'
- Justification of QSAR prediction: see field 'Attached justification'
Type of method:
calculation method (fragments)
Partition coefficient type:
octanol-water
Specific details on test material used for the study:
1) CAS 37134-61-5
CAS name Decanoic acid, 3-[(6-deoxy-α-L-mannopyranosyl)oxy]-,1-(carboxymethyl)octyl ester
SMILES: CCCCCCCC(CC(=O)OC(CCCCCCC)CC(=O)(O))OC1OC(C)C(O)C(O)C1O

2) CAS 4348-76-9
CAS name: Decanoic acid, 3-[[6-deoxy-2-O-(6-deoxy-α-L-mannopyranosyl)-α-L-mannopyranosyl]oxy]-, 1-(carboxymethyl)octyl ester
SMILES: CCCCCCCC(CC(=O)OC(CCCCCCC)CC(=O)(O))OC2OC(C)C(O)C(O)C2OC1OC(C)C(O)C(O)C1O
Type:
log Pow
Partition coefficient:
4.23
Temp.:
25 °C
Remarks on result:
other: CAS 4348-76-9
Remarks:
No information on pH value provided in QSAR model description
Type:
log Pow
Partition coefficient:
5.35
Temp.:
25 °C
Remarks on result:
other: CAS 37134-61-5
Remarks:
No information on pH value provided in QSAR model description
Conclusions:
The logKow for CAS 37134-61-5 and CAS 4348-76-9 (the two main constituents of the MuC with CAS 147858-26-2) predicted by KOWWIN v1.68 are 5.35 and 4.23, respectively.
Executive summary:

The logKow for both constituents of the substance with CAS 147858-26-2 was predicted by KOWWIN v1.68, which is implemente in EPIWIN v4.1 (US EPA 2012). The logKow for CAS 37134-61-5 and CAS 4348-76-9 predicted by KOWWIN v1.68 are 5.35 and 4.23, respectively.

Endpoint:
partition coefficient
Data waiving:
study technically not feasible
Justification for data waiving:
the study does not need to be conducted because the substance has a high surface activity

Description of key information

A study would be technically not feasible because the substance 'Decanoic acid, 3-[[6-deoxy-2-O-(6-deoxy-α-L-mannopyranosyl)-α-L-mannopyranosil-1-(carboxymethyl)octyl ester, mixture with 1-(carboxymethyl)octyl 3-[(6-deoxy-α-L-mannopyranosyl)oxy]-decanoate' has a high surface activity.

Therefore, the partition coefficients of the two main constituents were estimated using a valid (Q)SAR model:

- Log Kow of 1st main constituent 'Decanoic acid, 3-[(6-deoxy-α-L-mannopyranosyl)oxy]-,1-(carboxymethyl)octyl ester' (CAS 37134-61-5): 5.35 at 25°C (estimated using KOWWIN programme v1.68 by U.S. EPA);

- Log Kow of 2nd main constituent 'Decanoic acid, 3-[[6-deoxy-2-O-(6-deoxy-α-L-mannopyranosyl)-α-L-mannopyranosyl]oxy]-, 1-(carboxymethyl)octyl ester' (CAS 4348-76-9): 4.23 at 25°C (estimated using KOWWIN programme v1.68 by U.S. EPA);

- Key value for MuC 'Decanoic acid, 3-[[6-deoxy-2-O-(6-deoxy-α-L-mannopyranosyl)-α-L-mannopyranosil-1-(carboxymethyl)octyl ester, mixture with 1-(carboxymethyl)octyl 3-[(6-deoxy-α-L-mannopyranosyl)oxy]-decanoate' (CAS 147858-26-2): estimated to be 4.5 at 25°C (based on the content of the second constituent with CAS 4348 -76 -9 that is at least three times higher).

Key value for chemical safety assessment

Log Kow (Log Pow):
4.5
at the temperature of:
25 °C

Additional information