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Partition coefficient

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Reference
Endpoint:
partition coefficient
Type of information:
(Q)SAR
Adequacy of study:
key study
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:
In accordance with of ECHA’s endpoint specific guidance (R 7a) (dated July 2017), it states 'When no experimental data of high quality are available, or if experimental methods are known to be unreliable, valid (Q)SARs for log Kow may be used e.g. in a weight-of-evidence approach'. Full details on the partition coefficient predictions are provided in the attached QPRF and associated QMRFs.
Principles of method if other than guideline:
- Software tool(s) used including version: EPISuite v.4.11, SPARC v6.0, ALOGPS
- Model(s) used: KOWWIN v1.68, SPARC v6.0 and ALOGPS 2.1
- Model description: see fields 'Justification for non-standard information' and 'Attached justification'
- Justification of QSAR prediction: see field 'Justification for non-standard information' and 'Attached justification'
Type of method:
other: QSAR
Partition coefficient type:
octanol-water
Key result
Type:
log Pow
Partition coefficient:
>= 3.81 - <= 7.22
Temp.:
25 °C
Remarks on result:
not measured/tested
Remarks:
calculated using QSAR
Details on results:
The substance is of uncertain and variable composition which cannot be measured directly due to dispersion in a base oil medium. The constituents present are assumed based on the reactants, and detected analytically only when isolated from the base oil. Example structures for such constituents are illustrated below. The Log Kow for the test item was determined for each identifiable structure using 3 QSAR models and the range of Log Kows was 3.81 to 7.22

Table 1: Log octanol-water partition coefficient (Log KOW)

Chemical Formula

SMILES

Model

Sub-Model

Log Kow

C24H34N4O2

CCCCCCCCNC(=O)Nc2ccc(C)c(NC(=O)Nc1ccc(C)cc1)c2

EPISuite v4.11

KOWWIN v.1.67

6.13

SPARC v6.0

-

 6.47

ALOGPS 2.1

ALOGPS

4.95

C23H24N4O2

Cc3ccc(NC(=O)Nc2ccc(C)c(NC(=O)Nc1ccc(C)cc1)c2)cc3

EPISuite v4.11

KOWWIN v.1.67

5.04

SPARC v6.0

-

5.29

ALOGPS 2.1

ALOGPS

3.81

C25H44N4O2

CCCCCCCCNC(=O)Nc1ccc(C)c(NC(=O)NCCCCCCCC)c1

EPISuite v4.11

KOWWIN v.1.67

7.22

SPARC v6.0

-

 7.2

ALOGPS 2.1

ALOGPS

6.00

Log Kow  = 3.81 - 7.22

Conclusions:
The partition coefficient, Log Kow, of the test item was determined using the SPARC (v6.0), ALOGPS and KOWWIN (v1.68) QSAR models to be in the range of 3.81 – 7.22 at 25 °C.
Executive summary:

The partition coefficient, Log Kow, of the test item was determined using the SPARC (v6.0), ALOGPS and KOWWIN (v1.68) QSAR models. The substance is of uncertain and variable composition which cannot be measured directly due to dispersion in a base oil medium. The constituents present are assumed based on the reactants, and detected analytically only when isolated from the base oil and the Log Kow was determined to be in the range of 3.81 – 7.22 at 25 °C.

Description of key information

The partition coefficient, Log Kow, of the test item was determined using the SPARC (v6.0), ALOGPS and KOWWIN (v1.68) QSAR models to be in the range of 3.81 – 7.22 at 25 °C.

Key value for chemical safety assessment

Additional information

The partition coefficient, Log Kow, of the test item was determined using the SPARC (v6.0), ALOGPS and KOWWIN (v1.68) QSAR models. The substance is of uncertain and variable composition which cannot be measured directly due to dispersion in a base oil medium. The constituents present are assumed based on the reactants, and detected analytically only when isolated from the base oil and the Log Kow was determined to be in the range of 3.81 – 7.22 at 25 °C.

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