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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
Remarks:
PETRORISK calculations
Justification for type of information:
The substance is a hydrocarbon UVCB. Standard tests for this endpoint are intended for single substances and are not appropriate for this complex substance. However, this endpoint is characterised using quantitative structure property relationships for representative hydrocarbon structures that comprise the hydrocarbon blocks used to assess the environmental risk of this substance with the PETRORISK model (see Product Library in PETRORISK spreadsheet attached below in Attached Justification as well as in IUCLID section 13)
Qualifier:
no guideline required
Principles of method if other than guideline:
Model(s) used: PETRORISK v7.04 that incorporates the updated TLM that resulted from the 2014 – 2016 Concawe projects performed in response to an ECHA compliance check
GLP compliance:
not specified
Type of method:
other: PETRORISK
Partition coefficient type:
octanol-water
Key result
Type:
log Pow
Partition coefficient:
ca. 6.13
Remarks on result:
other: pH and temperature are not calculated
Conclusions:
Partition coefficient calculated in PETRORISK is ca. 6.13
Executive summary:

The substance is a hydrocarbon UVCB. Standard tests for this endpoint are intended for single substances and are not appropriate for this complex substance. However, this endpoint is characterised using quantitative structure property relationships for representative hydrocarbon structures that comprise the hydrocarbon blocks used to assess the environmental risk of this substance with the PETRORISK model (see Product Library in PETRORISK spreadsheet attached in the RSS justification as well as in IUCLID section 13).

 

Partition coefficient calculated in PETRORISK is ca. 6.13

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:
other: Company data.
Justification for type of information:
The justification for read across is provided as an attachment in IUCLID Section 13.
Reason / purpose for cross-reference:
read-across: supporting information
Principles of method if other than guideline:
Validated QSAR model
GLP compliance:
no
Remarks:
QSAR calculation
Type of method:
other: QSAR calculation
Partition coefficient type:
octanol-water
Key result
Type:
log Pow
Partition coefficient:
> 7
Temp.:
20 °C
Remarks on result:
other: QSAR calculation
Conclusions:
Log Pow of isohexadecane is > 7.
Executive summary:

Log Pow of isohexadecane is > 7 (company data).

Description of key information

Hydrocarbons, C4, 1,3-butadiene-free, polymd., tetraisobutylene fraction, hydrogenated  is a hydrocarbon UVCB. Standard tests for this endpoint are intended for single substances and are not appropriate for this complex substance. However, this endpoint is characterised using quantitative structure property relationships for representative hydrocarbon structures that comprise the hydrocarbon blocks used to assess the environmental risk of this substance with the PETRORISK model (see Product Library in PETRORISK spreadsheet attached in the RSS justification as well as in IUCLID section 13).

 

Partition coefficient calculated in PETRORISK is ca. 6.13

Key value for chemical safety assessment

Log Kow (Log Pow):
6.13
at the temperature of:
20 °C

Additional information