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Physical & Chemical properties

Partition coefficient

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Endpoint:
partition coefficient
Type of information:
read-across from supporting substance (structural analogue or surrogate)
Adequacy of study:
key study
Study period:
2010
Reliability:
1 (reliable without restriction)
Rationale for reliability incl. deficiencies:
other: According to GLP
Justification for type of information:
A discussion and report on the read across strategy is given as an attachment in IUCLID Section 13.
Reason / purpose for cross-reference:
read-across: supporting information
Qualifier:
according to guideline
Guideline:
OECD Guideline 107 (Partition Coefficient (n-octanol / water), Shake Flask Method)
GLP compliance:
yes (incl. QA statement)
Type of method:
shake-flask method to: flask method
Partition coefficient type:
octanol-water
Key result
Type:
log Pow
Partition coefficient:
5.8
Temp.:
20 °C
pH:
7
Conclusions:
The log Pow of Hydrocarbons,C5-C7 n-alkanes, isoalkanes, n-hexane rich is 5.8
Executive summary:

The log Pow of Hydrocarbons,C5-C7 n-alkanes, isoalkanes, n-hexane rich is 5.8. This study was based on a standard guideline and so is considered reliable for assessment.

Endpoint:
partition coefficient
Type of information:
experimental study
Adequacy of study:
key study
Study period:
Up to 2008
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
other: GLP status not known, guideline not known, information from a published handbook, acceptable with restrictions.
Principles of method if other than guideline:
The use of secondary sources of data is acceptable when they are based on a critical evaluation of peer-reviewed data and a consequent selection of a reliable and representative value for the property under investigation. The introduction to the CRC Handbook of Chemistry and Physics states that data for physical constants have been taken from many sources, including both compilations and the primary literature. Where conflicts were found, the value deemed most reliable was chosen. Therefore, although the method used is not known, the values presented here are acceptable as they are from a reliable secondary source of phys chem. data.
GLP compliance:
not specified
Type of method:
shake-flask method to: flask method
Partition coefficient type:
octanol-water
Type:
log Pow
Partition coefficient:
4
Temp.:
20 °C
pH:
7
Remarks on result:
other: Standard temperature and pressure assumed.
Details on results:
No data reported.
Conclusions:
The log partition co-efficient of Normal-Hexane is 4.
Executive summary:

The log partition coefficient of Normal-Hexane has been taken from the CRC Handbook (Lide 2008). No information on the primary source of this data or the methods used is available. However, this information is taken from a reliable peer reviewed handbook and so can be considered reliable and suitable for use as the key study for this endpoint.

Endpoint:
partition coefficient
Type of information:
read-across from supporting substance (structural analogue or surrogate)
Adequacy of study:
key study
Study period:
Up to 2008
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
other: GLP status not known, guideline not known, information from a published handbook, acceptable with restrictions.
Justification for type of information:
A discussion and report on the read across strategy is given as an attachment in IUCLID Section 13.
Reason / purpose for cross-reference:
read-across: supporting information
Principles of method if other than guideline:
The use of secondary sources of data is acceptable when they are based on a critical evaluation of peer-reviewed data and a consequent selection of a reliable and representative value for the property under investigation. The introduction to the CRC Handbook of Chemistry and Physics states that data for physical constants have been taken from many sources, including both compilations and the primary literature. Where conflicts were found, the value deemed most reliable was chosen. Therefore, although the method used is not known, the values presented here are acceptable as they are from a reliable secondary source of phys chem. data.
GLP compliance:
not specified
Type of method:
shake-flask method to: flask method
Partition coefficient type:
octanol-water
Key result
Type:
log Pow
Partition coefficient:
3.6
Temp.:
20 °C
pH:
7
Remarks on result:
other: Standard temperature and pressure assumed.
Details on results:
No data reported.
Conclusions:
The log partition co-efficient of Iso-Hexane is 3.6.
Executive summary:

The log partition coefficient of Iso-Hexane has been taken from the CRC Handbook (Lide 2008). No information on the primary source of this data or the methods used is available. However, this information is taken from a reliable peer reviewed handbook and so can be considered reliable and suitable for use as the key study for this endpoint.

Endpoint:
partition coefficient
Type of information:
read-across from supporting substance (structural analogue or surrogate)
Adequacy of study:
key study
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
data from handbook or collection of data
Remarks:
The use of secondary sources of data is acceptable when they are based on a critical evaluation of peer-reviewed data and a consequent selection of a reliable and representative value for the property under investigation. This is a peer reviewed handbook that has been cited by the US EPA in the EPISUITE modelling program. It is therefore accepted that this data source is reasonably reliable. US EPA. (2019). Estimation Programs Interface Suite™ for Microsoft® Windows, v 4.11 or insert version used]. United States Environmental Protection Agency, Washington, DC, USA.
Justification for type of information:
A discussion and report on the read across strategy is given as an attachment in IUCLID Section 13.
Reason / purpose for cross-reference:
read-across: supporting information
Principles of method if other than guideline:
No method specified as data was obtained from handbook.
GLP compliance:
not specified
Type of method:
other: Not specified
Partition coefficient type:
octanol-water
Key result
Type:
log Pow
Partition coefficient:
3.42
Remarks on result:
other: pH and temp not specified
Conclusions:
The log Pow of 2,3-dimethylbutane is 3.42.
Executive summary:

The log Pow of 2,3 -dimethylbutance is 3.42. No information on the primary source of this data or the methods used is available. However, this information is taken from a reliable peer reviewed handbook and so can be considered reliable and suitable for use as the key study for this endpoint.

Endpoint:
partition coefficient
Type of information:
read-across from supporting substance (structural analogue or surrogate)
Adequacy of study:
key study
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
data from handbook or collection of data
Remarks:
The use of secondary sources of data is acceptable when they are based on a critical evaluation of peer-reviewed data and a consequent selection of a reliable and representative value for the property under investigation. This is a peer reviewed handbook and it is therefore accepted that this data source is reasonably reliable
Justification for type of information:
A discussion and report on the read across strategy is given as an attachment in IUCLID Section 13.
Reason / purpose for cross-reference:
read-across: supporting information
Principles of method if other than guideline:
No method specified as data was obtained from handbook.
Type of method:
other: Not specified
Partition coefficient type:
octanol-water
Key result
Type:
log Pow
Partition coefficient:
3.82
Remarks on result:
other: Temp and ph not specified
Conclusions:
The Log Pow of 2,2-dimethylbutane is reported to be 3.82.
Executive summary:

The Log Pow of 2,2-dimethylbutane is reported to be 3.82. No information on the primary source of this data or the methods used is available. However, this information is taken from a reliable peer reviewed handbook and so can be considered reliable and suitable for use as the key study for this endpoint.

Description of key information

There is data available for this substance. Additionally, key data is available for structural analogues Hydrocarbons, C5-C7 n-alkanes, isoalkanes, n-hexane rich; Iso-Hexane; 2,2-dimethylbutane and 2,3 -dimethylbutane. The data is read across to this substance based on analogue read across and a discussion and report on the read across strategy is provided as an attachment in IUCLID Section 13.

The log partition co-efficient of Hydrocarbons, C5-C7 n-alkanes, isoalkanes, n-hexane rich is 5.8.

The log partition co-efficient of Iso-Hexane is 3.6.

The log partition co-efficient of Normal-Hexane is 4.

The log partition co-efficient of 2,2-dimethylbutane is reported to be 3.82.

The log partition co-efficient of 2,3-dimethylbutane is 3.42.

Key value for chemical safety assessment

Additional information

The information available is based on standard guidelines and peer reviewed handbook data, both considered reliable for assessment.