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Partition coefficient

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Endpoint:
partition coefficient
Type of information:
calculation (if not (Q)SAR)
Adequacy of study:
key study
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
accepted calculation method
Justification for type of information:
LogPow testing on the substance has been carried out. However, no peaks were detected; thus, no LogPow could be derived during the test. Therefore, EpiSuite calculations on all identified components in the UVCB substance (>1wt%) have then been carried out and used. The below smiles notations were used:
C(O)C(O)C(O)
OCC(O)COCC(O)C(O)
OCC(O)COCC(O)COCC(O)CO
C(O)C(O)C(OC(=O)CCCCCCCCCCC)
OCC(O)COCC(O)C(OC(=O)CCCCCCCCCCC)
OCC(O)COCC(O)C(OC(=O)CCCCCCCCCCCCC)
OCC(O)COCC(O)C(OC(=O)CCCCCCCCCCCCCCC)
OCC(O)COCC(O)C(OC(=O)CCCCCCCCCCCCCCCCC)
OCC(O)COCC(O)COCC(OC(=O)CCCCCCCCCCC)CO
OCC(O)COCC(OC(=O)CCCCCCCCCCC)C(OC(=O)CCCCCCCCCCC)
OCC(O)COCC(OC(=O)CCCCCCCCCCCCC)C(OC(=O)CCCCCCCCCCC)
OCC(O)COCC(OC(=O)CCCCCCCCCCCCCCC)C(OC(=O)CCCCCCCCCCC)
OCC(O)COCC(OC(=O)CCCCCCCCCCCCCCCCC)C(OC(=O)CCCCCCCCCCC)
OCC(O)COCC(OC(=O)CCCCCCCCCCCCCCCCC)C(OC(=O)CCCCCCCCCCCCC)
OCC(O)COCC(OC(=O)CCCCCCCCCCCCCCCCC)C(OC(=O)CCCCCCCCCCCCCCC)
OCC(O)COCC(OC(=O)CCCCCCCCCCCCCCCCC)C(OC(=O)CCCCCCCCCCCCCCCCC)
Qualifier:
no guideline followed
Principles of method if other than guideline:
EpiSuite Calculations. US EPA Epi Suite v4.0 has been used.
GLP compliance:
no
Other quality assurance:
other: Internal DHI QA
Type of method:
calculation method (fragments)
Partition coefficient type:
octanol-water
Specific details on test material used for the study:
Calculations have been carried out for all identified components (>1wt%) in the UVCB-substance.
Key result
Type:
log Pow
Partition coefficient:
>= 1.43 - <= 13.58
Temp.:
25 °C
pH:
ca. 7
Remarks on result:
other:
Remarks:
Limit of components present >1wt%
Conclusions:
According to EpiSuite (US EPA Epi Suite v4.0) calculations, the logPow was found to vary between 1.43 to 13.58 for all substances present in >1wt% in the UVCB-substance. The concentration weighted average was found at 3.36-5.79.
Executive summary:

According to EpiSuite ( US EPA Epi Suite v4.0) calculations, the logPow was found to vary between 1.43 to 13.58 for all substances present in >1wt% in the UVCB-substance. The concentration weighted average was found at 3.36-5.79

Endpoint:
partition coefficient
Type of information:
experimental study
Adequacy of study:
other information
Study period:
14-24 May, 2018
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
guideline study with acceptable restrictions
Justification for type of information:
LogPow could not be calculated by HPLC-UV due to the sample not giving a suitable peak in the chromatography. Thus, it is concluded that the used HPLC-UV method (OECD 117) is not applicable for this type of UVCB substance.
Qualifier:
according to
Guideline:
OECD Guideline 117 (Partition Coefficient (n-octanol / water), HPLC Method)
Deviations:
not specified
GLP compliance:
not specified
Type of method:
HPLC method
Partition coefficient type:
octanol-water
Analytical method:
high-performance liquid chromatography
Key result
Type:
log Pow
Temp.:
20 °C
pH:
ca. 7
Remarks on result:
not determinable
Remarks:
Pow could not be calculated by HPLC-UV due to the sample not giving a suitable peak in the chromatography
Details on results:
Pow could not be calculated by HPLC-UV due to the sample not giving a suitable peak in the chromatography
Conclusions:
A test for LogPow according to OECD 117-HPLC has been carried out. However, logPow could not be determined by the HPLC-UV as the sample did not give a suitable peak in the chromatography.
Executive summary:

A test for LogPow according to OECD 117-HPLC has been carried out. However, logPow could not be determined by the HPLC-UV as the sample did not give a suitable peak in the chromatography.

Description of key information

A test for LogPow according to OECD 117 (HPLC) has been carried out. However, logPow could not be determined by the HPLC-UV method as the sample did not give any a suitable peak in the chromatography.

According to EpiSuite ( US EPA Epi Suite v4.0) calculations, the logPow was found to vary between 1.43 to 13.58 for all substances present in >1wt% in the UVCB-substance. The concentration weighted average was found at 3.36-5.79.

Key value for chemical safety assessment

Log Kow (Log Pow):
5.79
at the temperature of:
25 °C

Additional information