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Please be aware that this old REACH registration data factsheet is no longer maintained; it remains frozen as of 19th May 2023.

The new ECHA CHEM database has been released by ECHA, and it now contains all REACH registration data. There are more details on the transition of ECHA's published data to ECHA CHEM here.

Diss Factsheets

Physical & Chemical properties

Partition coefficient

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Administrative data

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Endpoint:
partition coefficient
Type of information:
(Q)SAR
Adequacy of study:
weight of evidence
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:
Quantitative Structural-Activity Relationship based upon chemical structure devised from the SMILES code
Qualifier:
according to guideline
Guideline:
other: QSAR
Deviations:
not applicable
Principles of method if other than guideline:
Quantitative Structural-Activity Relationship based upon chemical structure devised from the SMILES code
GLP compliance:
no
Other quality assurance:
other: ISO 9001
Type of method:
other: QSAR
Partition coefficient type:
octanol-water
Key result
Type:
log Pow
Partition coefficient:
22.783
Remarks on result:
other: QSAR estimation, information on temperature and pH are not available
Conclusions:
The partition coefficient is considered to be Log Kow: 22.7834 based on calculation by the EPI modelling programme
Executive summary:

Removal of mineral oil is not possible without degrading the chemical structureof the substance. It was therefore considered acceptable to create a weight of evidence approach based upon Quantitative Structural-Activity Relationship (QSAR). The QSAR model of choice was the EPI Suite v4.0 published by the United States Environmental Protection Agency, which has estimated the partition coefficient to be Log Kow: 22.7834

Endpoint:
partition coefficient
Type of information:
(Q)SAR
Adequacy of study:
weight of evidence
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 justification for use of QSAR is attached.
Qualifier:
according to guideline
Guideline:
other: QSAR
Deviations:
not applicable
Principles of method if other than guideline:
Quantitative Structural-Activity Relationship based upon chemical structure devised from the SMILES code
GLP compliance:
no
Other quality assurance:
other: ISO 9001
Type of method:
other: QSAR
Partition coefficient type:
octanol-water
Key result
Type:
log Pow
Partition coefficient:
24.748
Remarks on result:
other: QSAR estimation, information on temperature and pH are not available.
Conclusions:
The partition coefficient is considered to be Log Kow: 24.7478 based on calculation by the EPI modelling programme
Executive summary:

Removal of mineral oil is not possible without degrading the chemical structureof the substance. It was therefore considered acceptable to create a weight of evidence approach based upon Quantitative Structural-Activity Relationship (QSAR). The QSAR model of choice was the EPI Suite v4.0 published by the United States Environmental Protection Agency, which has estimated the partition coefficient to be  Log Kow: 24.7478

Endpoint:
partition coefficient
Type of information:
(Q)SAR
Adequacy of study:
weight of evidence
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 justification for use of QSAR is attached.
Qualifier:
according to guideline
Guideline:
other: QSAR
Deviations:
not applicable
Principles of method if other than guideline:
Quantitative Structural-Activity Relationship based upon chemical structure devised from the SMILES code
GLP compliance:
no
Other quality assurance:
other: ISO 9001
Type of method:
other: QSAR
Partition coefficient type:
octanol-water
Key result
Type:
log Pow
Partition coefficient:
26.712
Remarks on result:
other: QSAR estimation, information on temperature and pH not available.
Conclusions:
The partition coefficient is considered to be Log Kow: 26.7122 based on calculation by the EPI modelling programme
Executive summary:

Removal of mineral oil is not possible without degrading the chemical structureof the substance. It was therefore considered acceptable to create a weight of evidence approach based upon Quantitative Structural-Activity Relationship (QSAR). The QSAR model of choice was the EPI Suite v4.0 published by the United States Environmental Protection Agency, which has estimated the partition coefficient to be  Log Kow: 26.7122

Description of key information

Key value for chemical safety assessment

Log Kow (Log Pow):
24.093

Additional information