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Partition coefficient

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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 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 itself, as not relevant for an UVCB. Literature provided data for the twelve major components representing about 85.54%. 1.8 cineol content of the UVCB is about 23.77%
Qualifier:
according to guideline
Guideline:
other: Griffin S et al; J Chromatog A 864: 221-8 (1999)
Principles of method if other than guideline:
QSAR
GLP compliance:
not specified
Partition coefficient type:
octanol-water
Type:
log Pow
Partition coefficient:
2.74
Temp.:
25 °C
pH:
7
Remarks on result:
other: pH and temp. are estimated.
Conclusions:
Log Kow value is 2.74 for 1.8 cineol.
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 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 itself, as not relevant for an UVCB. Literature provided data for the twelve major components representing about 85.54%. alpha pinene content of the UVCB is about 5.56%
Qualifier:
according to guideline
Guideline:
other: Li J, Perdues EM; Physicochemical Propertie of Selected Monoterpenes. Pre-print Extended Abstract, Presented Before The Division of Environmental Chemistry, Amer Chel Soc, Anaheim, Ca : April 2-7 (1995)
Principles of method if other than guideline:
QSAR
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: pH and temp. are estimated.
Conclusions:
Log Kow value is 4.83 for alpha pinene.
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 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 itself, as not relevant for an UVCB. Literature provided data for the twelve major components representing about 85.54%. Beta pinene content of the UVCB is about 4.41%
Qualifier:
according to guideline
Guideline:
other: Griffin S et al; J Chromatog A 864: 221-8 (1999)
Principles of method if other than guideline:
QSAR
GLP compliance:
not specified
Partition coefficient type:
octanol-water
Type:
log Pow
Partition coefficient:
4.16
Temp.:
25 °C
pH:
7
Remarks on result:
other: pH and temp. are estimated.
Conclusions:
Log Kow value is 4.16 for beta-pinene.
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 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 itself, as not relevant for an UVCB. Literature provided data for the twelve major components representing about 85.54%. Borneol content of the UVCB is about 2.5%
Qualifier:
according to guideline
Guideline:
other: Chemical Inspection and Testing Institue; Japan Chemical Industry Ecology-Toxicology and Information Center. ISBN 4-89074-101-1 p.439 (1992)
Principles of method if other than guideline:
QSAR
GLP compliance:
not specified
Type:
log Pow
Partition coefficient:
2.69
Temp.:
25 °C
pH:
7
Remarks on result:
other: pH and temp. are estimated.
Conclusions:
Log Kow value is 2.69 for borneol.
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 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 itself, as not relevant for an UVCB. Literature provided data for the twelve major components representing about 85.54%. Camphene content of the UVCB is about 7.08%
Qualifier:
according to guideline
Guideline:
other: Griffin S et al; J Chromatog 864: 221-28 (1999)
Principles of method if other than guideline:
QSAR
GLP compliance:
not specified
Partition coefficient type:
octanol-water
Type:
log Pow
Partition coefficient:
4.22
Temp.:
25 °C
pH:
7
Remarks on result:
other: pH and temp. are estimated.
Conclusions:
Log Kow value is 4.22 for camphene.
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 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 itself, as not relevant for an UVCB. Literature provided data for the twelve major components representing about 85.54%. camphor content of the UVCB is about 27.68%
Qualifier:
according to guideline
Guideline:
other: USa EPA; Estimation Program Interface (EPI) Suite. Ver.4.11 Nov,2012. EPI Suite Links. SRC Fate Pointer File. Available from as of Jul 16,2014
Principles of method if other than guideline:
QSAR
GLP compliance:
not specified
Partition coefficient type:
octanol-water
Type:
log Pow
Partition coefficient:
2.38
Temp.:
25 °C
pH:
7
Remarks on result:
other: pH and temp. are estimated.
Conclusions:
Log Kow value is 2.38 for camphor.
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 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 itself, as not relevant for an UVCB. Literature provided data for the twelve major components representing about 85.54%. Limonene content of the UVCB is about 4.53%
Qualifier:
according to guideline
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)
Principles of method if other than guideline:
QSAR
GLP compliance:
not specified
Partition coefficient type:
octanol-water
Type:
log Pow
Partition coefficient:
4.57
Temp.:
25 °C
pH:
7
Remarks on result:
other: pH and temp. are estimated.
Conclusions:
Log Kow value is 4.57 for limonene.
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 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 itself, as not relevant for an UVCB. Literature provided data for the twelve major components representing about 85.54%. Linalol content of the UVCB is about 1.59%
Qualifier:
according to guideline
Guideline:
other: Li J et al; Environ International 24 : 353-358 (1998)
Principles of method if other than guideline:
QSAR
GLP compliance:
not specified
Partition coefficient type:
octanol-water
Type:
log Pow
Partition coefficient:
ca. 2.97
Temp.:
25 °C
pH:
ca. 7
Remarks on result:
other: pH and temp. are estimated.
Conclusions:
Log Kow value is 2.97 for linalol.
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 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 itself, as not relevant for an UVCB. Literature provided data for the twelve major components representing about 85.54%. Linalyl acetate content of the UVCB is about 2.56%
Qualifier:
according to guideline
Guideline:
other: Griffin S et al; Environ Health Perspect 107: 481-7 (1999)
Principles of method if other than guideline:
QSAR
GLP compliance:
not specified
Partition coefficient type:
octanol-water
Type:
log Pow
Partition coefficient:
3.93
Temp.:
25 °C
pH:
7
Remarks on result:
other: pH and temp. are estimated.
Conclusions:
Log Kow value is 3.93 for linalyl acetate.
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 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 itself, as not relevant for an UVCB. Literature provided data for the twelve major components representing about 85.54%. Myrcene content of the UVCB is about 2.77%
Qualifier:
according to guideline
Guideline:
other: Copolovici LO, Niinements U; Chemosphere 61: 1390-1400 (2005)
Principles of method if other than guideline:
QSAR
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:
(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 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 itself, as not relevant for an UVCB. Literature provided data for the twelve major components representing about 85.54%. Sabinene content of the UVCB is about 1.37%
Qualifier:
according to guideline
Guideline:
other: EPI Suite
Version / remarks:
v4.11
Principles of method if other than guideline:
QSAR
GLP compliance:
not specified
Partition coefficient type:
octanol-water
Type:
log Pow
Partition coefficient:
4.69
Temp.:
25 °C
pH:
7
Conclusions:
Log Kow value is 4.69 for sabinene.
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 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 itself, as not relevant for an UVCB. Literature provided data for the twelve major components representing about 85.54%. Sabinyl acetate content of the UVCB is about 1.7%
Qualifier:
according to guideline
Guideline:
other: EPI Suite
Version / remarks:
v4.00
Principles of method if other than guideline:
QSAR
GLP compliance:
not specified
Partition coefficient type:
octanol-water
Type:
log Pow
Partition coefficient:
4.16
Temp.:
25 °C
pH:
7
Conclusions:
Log Kow value is 4.16 for sabinyl acetate.

Description of key information

Literature provides data for the 12 major components representing about 85.54% of the UVCB :

 Consituent Name  CAS Number  log kow  Source
 Camphor (27.68%) 76-22-2  2.38 HSDB 
 Cineol (23.77%) 470-82-6  2.74 HSDB
 Camphene (7.08%) 79-92-5  4.22  HSDB
 Alpha pinene (5.56%) 80-56-8  4.83  HSDB
 Limonene (4.53%) 5989-27-5  4.57  HSDB
 Beta-pinene (4.41%) 127-91-3  4.16  HSDB
 Myrcene (2.77%) 123-35-3  4.33  HSDB
 Acetate linalyl (2.56%) 115-95-7  3.93  HSDB
 Borneol (2.5%) 507-70-0  2.69  HSDB
 Sabinyl acetate (1.7%) 3536-54-7  4.16  EPI Suite
 Linalol (1.59%)  78-70-6  2.97  HSDB
 Sabinene (1.37%)  3387-41-5  4.69  EPI Suite

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 12 main constituents representing 85.54 % of the substance is between 2.36 and 4.83 .

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