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Partition coefficient

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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 five major components representing about 80%. Alpha thuyone content of the UVCB is about 53%
Qualifier:
according to
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, present at a concentration of about 53% 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 five major components representing about 80%. Beta thuyone content of the UVCB is about 7%
Qualifier:
according to
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, present at a concentration of about 7% is 2.65.
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 five major components representing about 80%. Fenchone content of the UVCB is about 12%
Qualifier:
according to
Guideline:
other: EPI suite
Version / remarks:
4.11
Principles of method if other than guideline:
QSAR model
Type:
log Pow
Partition coefficient:
3.52
Temp.:
25 °C
pH:
7
Remarks on result:
other: source : GRIFFIN,S ET AL. (1999)
Conclusions:
Log Kow value of fenchone, present at a concentration of about 12% is 3.52.
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 grey literrature. There is no experimental study reference, however data provide from peer review data.
No study was conducted on the oil iself, as not relevant for an UVCB. Literature provided data for the five major components representing about 80%. Limonene content of the UVCB is about 3%
Qualifier:
according to
Guideline:
other: [Li J, Perdue EM; Physicochemical properties of selected monoterpenes. Preprints of papers presented at the 209th ACS National Meeting Anaheim, CA April 2-7, 35(1): 134-7 (1995)] **PEER REVIEWED**
Principles of method if other than guideline:
[Li J, Perdue EM; Physicochemical properties of selected monoterpenes. Preprints of papers presented at the 209th ACS National Meeting Anaheim, CA April 2-7, 35(1): 134-7 (1995)] **PEER REVIEWED**
Type:
log Pow
Partition coefficient:
4.57
Temp.:
25 °C
pH:
7
Conclusions:
Log Kow value of limonene, present at a concentration of about 3% is 4.57.
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 five major components representing about 80%. Sabinene content of the UVCB is about 5%
Qualifier:
according to
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, present at a concentration of about 5% is 4.69.

Description of key information

Literature provided data for the 5 major components representing about 80% of the UVCB :

Constituent names  CAS nr partition coefficient Log Kow source
thuyone alpha (at 53%)  546 -80 -5 2.65 EPI suite v4.11
fenchone (at 12%)  1195 -79 -5 3.52 EPI suite v4.11
sabinene (at 5%) 3387-41-5 4.69 EPI suite v4.11
thuyone beta (at 7%)  471-15 -8 2.65 EPI suite v4.11
limonene dextro (at 3%)  5989 -27 -5 4.57 HSDB (toxnet)

Key value for chemical safety assessment

Additional information

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

The log octanol-water partition coefficient at 25°C is comprised between 2.65 and 4.69.

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


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