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Water solubility

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Endpoint:
water solubility
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 come from an online compilation using secondary data sources.
No study was conducted on the oil iself, as not relevant for an UVCB, however data provide from validated model.
Literature provided data for the six major components representing about 86% of the UVCB substance (lavandulyle acetate represents about 5% of the UVCB).
Qualifier:
according to
Guideline:
other: EPI Suite
Version / remarks:
4.11
Water solubility:
6.816 mg/L
Temp.:
25 °C
pH:
7
Remarks on result:
other: no data on pH
Conclusions:
The water solubility of acetate lavandulyle at 25°C is 6.816 mg/L.
Endpoint:
water solubility
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. Literature provided data for the six major components representing about 86% of the UVCB substance (acetate linalyle represents 67% of the UVCB).
Qualifier:
no guideline required
Principles of method if other than guideline:
[US EPA; Estimation Program Interface (EPI) Suite. Ver. 4.1. Nov, 2012. Available from, as of Nov 19, 2015: http://www2.epa.gov/tsca-screening-tools] **PEER REVIEWED**
Water solubility:
8.2 mg/L
Temp.:
25 °C
pH:
7
Remarks on result:
other: no data on pH
Conclusions:
The water solubility of acetate linalyle at 25°C is 8.2 mg/L.
Endpoint:
water solubility
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. Literature provided data for the six major components representing about 86% of the UVCB substance (borneol represents about 5% of the UVCB).
Qualifier:
no guideline required
Principles of method if other than guideline:
source : Yalkowsky, S.H., He, Yan, Jain, P. Handbook of Aqueous Solubility Data Second Edition. CRC Press, Boca Raton, FL 2010, p. 727 **PEER REVIEWED**
Water solubility:
738 mg/L
Temp.:
25 °C
pH:
7
Remarks on result:
other: no data on pH
Conclusions:
The water solubility of borneol at 25°C is 738 mg/L.
Endpoint:
water solubility
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 come from an online compilation using secondary data sources.
No study was conducted on the oil iself, as not relevant for an UVCB, however data provide from validated model.
Literature provided data for the six major components representing about 86% of the UVCB substance (caryophyllene represents about 3% of the UVCB).
Qualifier:
according to
Guideline:
other: EPI suite
Version / remarks:
4.11
Water solubility:
0.074 mg/L
Temp.:
25 °C
pH:
7
Remarks on result:
other: no data on pH
Conclusions:
The water solubility of caryophyllene is 0.0743 mg/L at 25°C according to EPI suite.
Endpoint:
water solubility
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 come from an online compilation using secondary data sources.
No study was conducted on the oil iself, as not relevant for an UVCB, however data provide from validated model.
Literature provided data for the six major components representing about 86% of the UVCB substance (lavandiulol represents about 2% of the UVCB).
Qualifier:
according to
Guideline:
other: EPI suite
Version / remarks:
4.11
Water solubility:
253.2 mg/L
Temp.:
25 °C
pH:
7
Remarks on result:
other: no data on pH
Conclusions:
The water solubility of lavandulol is 253.2 mg/L at 25°C accoding to EPI suite.
Endpoint:
water solubility
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. Literature provided data for the six major components representing about 86% of the UVCB substance (linalool represents about 4 % of the UVCB).
Qualifier:
no guideline required
Principles of method if other than guideline:
source : [SRI Consulting. 2011 Directory of Chemical Producers United States. SRI Consulting, Menlo Park, CA 2011, p. 728] **PEER REVIEWED**
Water solubility:
1 590 mg/L
Temp.:
25 °C
pH:
7
Remarks on result:
other: no data on pH
Conclusions:
The water solubility of linalool at 25°C is 1590 mg/L.

Description of key information

No study was conducted on the fractionned oil iself.

The test item is a natural complex substance (NCS). It is a mixture of several constituents, and six of them represent more than 86% of that UVCB substance.

Literature and QSAR provided data for these 6 major components ranging between 0.07 mg/l and 1590 mg/l with :

Constituent names  CAS nr Water solubility at 25°C source
acetate linalyle 115 -95 -7 8.2 mg/L HSDB
borneol  507 -70 -0 738 mg/L HSDB
acetate lavandulyle 25905-14-0 6.816 mg/L EPI suite v4.11
linalol 78-70-6 1590 mg/L HSDB
caryophyllene 87-44-5 0.0743 mg/L EPI suite v4.11
lavandulol 58461-27-1 253.2 mg/L EPI suite v4.11

Key value for chemical safety assessment

Additional information

As no CSA is required accrdong to tonnage band, no key value was retained.


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