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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:
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
Type of method:
other: Petrorisk
Partition coefficient type:
octanol-water
Key result
Type:
log Pow
Partition coefficient:
>= 5.22 - <= 10.16
Remarks on result:
other: pH and temperature are not calculated
Conclusions:
Partition coefficient has been calculated using Petrorisk. The log Kow for this substance ranges from 5.22 - 10.16.
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 log Kow for this substance ranges from 5.22 - 10.16.

Description of key information

Hydrocarbons, C14-C20 (even numbered), n-alkanes, isoalkanes, <2% aromatics are hydrocarbon UVCBs. 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 log Kow for Hydrocarbons, C14-C20 (even numbered), n-alkanes, isoalkanes, <2% aromatics ranges from 5.22 - 10.16.

Key value for chemical safety assessment

Additional information