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Please be aware that this old REACH registration data factsheet is no longer maintained; it remains frozen as of 19th May 2023.

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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
Study period:
2012
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 five major components representing about 82.4%. P-cymene content of the UVCB is about 16%
Qualifier:
according to guideline
Guideline:
other: EPI Suite
Version / remarks:
v4.11
Principles of method if other than guideline:
QSAR method
GLP compliance:
not specified
Partition coefficient type:
octanol-water
Key result
Type:
log Pow
Partition coefficient:
ca. 4.1
Remarks on result:
other: Exper. Ref: HANSCH,C ET AL. (1995)
Conclusions:
Log Kow value of P cymene, present at a concentration of about 16% is 4.1.
Endpoint:
partition coefficient
Type of information:
(Q)SAR
Adequacy of study:
weight of evidence
Study period:
2012
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 five major components representing about 67%. Thymol content of the UVCB is about 82.4%
Qualifier:
according to guideline
Guideline:
other: EPI Suite
Version / remarks:
v4.11
Principles of method if other than guideline:
QSAR method
GLP compliance:
no
Remarks:
not relevant
Partition coefficient type:
octanol-water
Key result
Type:
log Pow
Partition coefficient:
ca. 3.3
Remarks on result:
other: Exper. Ref: HANSCH,C ET AL. (1995)
Conclusions:
Log Kow value of thymol, present at a concentration of about 51% is 3.3.
Endpoint:
partition coefficient
Type of information:
(Q)SAR
Adequacy of study:
weight of evidence
Study period:
2012
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 five major components representing about 82.4%. Carvacrol content of the UVCB is about 3.1%
Qualifier:
according to guideline
Guideline:
other: EPI Suite
Version / remarks:
v4.11
Principles of method if other than guideline:
QSAR method
GLP compliance:
not specified
Partition coefficient type:
octanol-water
Type:
log Pow
Partition coefficient:
3.49
Temp.:
25 °C
pH:
7
Remarks on result:
other: GRIFFIN,S ET AL. (1999)
Conclusions:
Log Kow value of carvacrol, present at a concentration of about 3.1% is 3.49.
Endpoint:
partition coefficient
Type of information:
(Q)SAR
Adequacy of study:
weight of evidence
Study period:
2012
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 five major components representing about 82.4%. Gamma-terpinene content of the UVCB is about 8.7%
Qualifier:
according to guideline
Guideline:
other: EPI Suite
Version / remarks:
v4.11
GLP compliance:
not specified
Partition coefficient type:
octanol-water
Type:
log Pow
Partition coefficient:
4.5
Temp.:
25 °C
pH:
7
Conclusions:
Log Kow value of gamma-terpinene, present at a concentration of about 8.7% is 4.5.
Endpoint:
partition coefficient
Type of information:
(Q)SAR
Adequacy of study:
weight of evidence
Study period:
2012
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 five major components representing about 82.4%. Linalol content of the UVCB is about 3.6%
Qualifier:
according to guideline
Guideline:
other: EPI Suite
Version / remarks:
v4.10
Principles of method if other than guideline:
QSAR method
GLP compliance:
not specified
Partition coefficient type:
octanol-water
Type:
log Pow
Partition coefficient:
2.97
Temp.:
25 °C
pH:
7
Remarks on result:
other: LI,J & PERDUE, EM (1995)
Conclusions:
Log Kow value of linalol, present at a concentration of about 3.6% is 2.97.

Description of key information

Literature provided data for the 5 major components representing about 82.4% of the UVCB :

 Consituent Name  CAS Number  Log Kow  Source
 Thymol (at 51%)  89-83-8  3.3  EPI Suite v4.11
 P-Cymene (at 16%)  99-87-6  4.1  EPI Suite v4.11
 Gamma-terpinene (at 8.7)  99-85-4  4.5  EPI Suite v4.11
 Linalol (at 3.6%)  78-70-6  2.97  EPI Suite v4.10
 Carvacrol (at 3.1%)  499-75-2  3.49  EPI Suite v4.11

Key value for chemical safety assessment

Additional information

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

Log kow of the 5 main constituents representing 82.4 % of the substance is between 2.97 et 4.50.

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