Hydrocarbons, C18-C22, n-alkanes, n-alkenes

Partition coefficient

Link to relevant study record(s)

Reference

Endpoint:

partition coefficient

Type of information:

(Q)SAR

Adequacy of study:

key study

Study period:

October 16, 2020

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:

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 report attached 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:

no

Remarks:

(Q)SAR

Key result

Type:

log Pow

Partition coefficient:

>= 7.71 - <= 12.13

Remarks on result:

other: pH and temperature are not calculated

Details on results:

The Petrorisk model, version 7.04, was run in high resolution mode with the measured composition of Waksol A using GC-MS. The estimated logKow by Petrorisk ranged from 7.71 to 12.13.

Results of the logKow values for all relevant components for Waksol A

Chemical name	LogKow
n-Pentadecane	7.71
n-Hexadecane	8.2
n-Heptadecane	8.69
n-Octadecane	9.18
n-Nonadecane	9.67
n-Eicosane	10.16
n-Heneicosane	10.65
n-Docosane	11.15
n-Tetracosane	12.13
2,4,6,8,10-Pentamethylundecane	7.83
2,4,6,8-Tetramethyldodecane	7.91
2,4,6,10-Tetramethyldodecane	7.91
2,6,10-Trimethyltridecane	7.98
2,4,10-Trimethyltridecane	7.98
2,4,8-Trimethyltridecane	7.98
2,4,6-Trimethyltridecane	7.98
2,3,4-Trimethyltridecane	7.98
2,3,5-Trimethyltridecane	7.98
2-Ethyltetradecane	8.13
3-Ethyltetradecane	8.13
2-Methylpentadecane	8.13
2,2,4,4,5,5,7,7-Octamethyloctane	7.75
2,2,4,4,6,8,8-heptamethylnonane	7.79

Conclusions:

Partition coefficient has been calculated using the Petrorisk model. The range of the estimated log Kow for this substance is between 7.71 and 12.13.

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 report attached in IUCLID section 13).

Partition coefficient has been calculated using Petrorisk.  The range of log Kow for this substance is 7.71 - 12.31.

Description of key information

Partition coefficient has been calculated using the Petrorisk model based on the measured product composition. The range of the estimated log Kow for this substance is 7.71 - 12.13.

Key value for chemical safety assessment

Log Kow (Log Pow):

7.71

Additional information

log POW = 7.71 to 12.13.