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Please be aware that this old REACH registration data factsheet is no longer maintained; it remains frozen as of 19th May 2023.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
Remarks:
EPI suite
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 limited documentation / justification
Justification for type of information:
Data comes from an online compilation using QSAR model. There is no experimental study reference, however data provide from validated model.
No study was conducted on the oil iself, as not relevant for an UVCB. Literature provided data for the 6 major components representing more than 86% of the UVCB. Alpha thuyone content of the UVCB is about 66%
Qualifier:
according to guideline
Guideline:
other: EPI suite
Version / remarks:
4.11
Principles of method if other than guideline:
QSAR model
Type:
log Pow
Partition coefficient:
2.65
Temp.:
25 °C
pH:
ca. 7
Conclusions:
Log Kow value of alpha thuyone is 2.65.
Endpoint:
partition coefficient
Type of information:
(Q)SAR
Remarks:
EPI suite
Adequacy of study:
weight of evidence
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
data from handbook or collection of data
Justification for type of information:
Data comes from an online compilation using QSAR model. There is no experimental study reference, however data provide from validated model.
No study was conducted on the oil iself, as not relevant for an UVCB. Literature provided data for the 6 major components representing more than 86%. Beta thuyone content of the UVCB is about 9%.
Qualifier:
according to guideline
Guideline:
other: EPI suite
Version / remarks:
4.11
Principles of method if other than guideline:
QSAR model
Type:
log Pow
Partition coefficient:
2.65
Temp.:
25 °C
pH:
7
Conclusions:
Log Kow value of beta thuyone is 2.65.
Endpoint:
partition coefficient
Type of information:
other: bibliography
Adequacy of study:
weight of evidence
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
data from handbook or collection of data
Justification for type of information:
Data comes from an online compilation using secondary data sources. There is no experimental study reference, however data is cited in the database as peer reviewed.
No study was conducted on the oil iself, as not relevant for an UVCB. Literature provided data for the 6 major components representing more than 86%. Myrcene represents 2.3% of the UVCB.
Qualifier:
according to guideline
Guideline:
other: [Copolovici LO, Niinemets U; Chemosphere 61: 1390-1400 (2005)] **PEER REVIEWED**
Principles of method if other than guideline:
no data
GLP compliance:
not specified
Partition coefficient type:
octanol-water
Type:
log Pow
Partition coefficient:
4.33
Temp.:
25 °C
pH:
7
Remarks on result:
other: pH and temp. are estimated
Conclusions:
Log Kow value is 4.33 for myrcene.
Endpoint:
partition coefficient
Type of information:
other: bibliography
Adequacy of study:
weight of evidence
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
data from handbook or collection of data
Justification for type of information:
Data comes from an online compilation using secondary data sources. There is no experimental study reference, however data is cited in the database as peer reviewed.
No study was conducted on the oil iself, as not relevant for an UVCB. Literature provided data for the 6 major components representing more than 86%. Pinene alpha represents 2.5% of the UVCB substance.
Qualifier:
according to guideline
Guideline:
other: [Li J, Perdue EM; Physicochemical Properties of Selected Monoterpenes. Pre-print Extended Abstract, Presented Before The Division of Environmental Chemistry, Amer Chem Soc, Anaheim, Ca: April 2-7 (1995)] **PEER REVIEWED**
Principles of method if other than guideline:
no data
GLP compliance:
not specified
Partition coefficient type:
octanol-water
Type:
log Pow
Partition coefficient:
4.83
Temp.:
25 °C
pH:
7
Remarks on result:
other: temp and pH are estimated
Conclusions:
Log Kow value is 4.83 for pinene alpha.
Endpoint:
partition coefficient
Type of information:
(Q)SAR
Remarks:
EPI
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 limited documentation / justification
Justification for type of information:
Data comes from an online compilation using QSAR model. There is no experimental study reference, however data provide from validated model.
No study was conducted on the oil iself, as not relevant for an UVCB. Literature provided data for the 6 major components representing more than 86%. Sabinene content of the UVCB is about 5%
Qualifier:
according to guideline
Guideline:
other: EPI suite
Version / remarks:
4.11
Principles of method if other than guideline:
EPI suite v4.11
Type:
log Pow
Partition coefficient:
4.69
Temp.:
25 °C
pH:
7
Conclusions:
Log Kow value of sabinene is 4.69.
Endpoint:
partition coefficient
Type of information:
other: bibliography
Adequacy of study:
weight of evidence
Reliability:
2 (reliable with restrictions)
Justification for type of information:
Data comes from an online compilation using secondary data sources. There is no experimental study reference, however data is cited in the database as peer reviewed.
No study was conducted on the oil iself. Literature provided data for the 6 major components representing more than 86%. Terpinene-4-ol content of the UVCB is about 2.5%
Qualifier:
no guideline available
Principles of method if other than guideline:
[Griffin S et al; J Chromatogr 864: 221-8 (1999)] **PEER REVIEWED**
Partition coefficient type:
octanol-water
Type:
log Pow
Partition coefficient:
3.26
Temp.:
25 °C
pH:
ca. 7
Remarks on result:
other: temp and pH are estimated
Conclusions:
Log Kow value of terpinene-4-ol is 3.26.

Description of key information

Literature provided data for the 6 major components representing more than 85% of the UVCB substance:

Constituent names  CAS nr Partition coefficient (log Kow) source
thuyone alpha (at about 66%)  546 -80 -5 2.65 HSDB
sabinene (at about 5.5%) 3387 -41 -5 4.69 EPI suite v4.11
terpinen-4-ol (at about 2.5%) 562-74-3 3.26 HSDB
pinene alpha (at about 2.5%) 80-56 -8 4.83 HSDB
myrcene (at about 2.3%) 123-35-3 4.33 HSDB
thuyone beta (at about 9%) 471-15-8 2.65 HSDB

Key value for chemical safety assessment

Additional information

No study was conducted on the oil iself, as not relevant for an UVCB substance.

The log octanol-water partition coefficient at 25°C of the test item is comprised between 2.65 and 4.83.

As no CSA is required for the tonnage band of concern, no key value was retained.