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EC number: 285-397-0 | CAS number: 85085-75-2 Extractives and their physically modified derivatives such as tinctures, concretes, absolutes, essential oils, oleoresins, terpenes, terpene-free fractions, distillates, residues, etc., obtained from Thymus zygis, Labiatae.
Water solubility
Administrative data
Link to relevant study record(s)
- Endpoint:
- water solubility
- 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
- Key result
- Water solubility:
- ca. 23.4 mg/L
- Conc. based on:
- not specified
- Temp.:
- 25 °C
- Remarks on result:
- other: BANERJEE,S ET AL. (1980)
- Key result
- Water solubility:
- ca. 23.4 mg/L
- Conc. based on:
- not specified
- Temp.:
- 25 °C
- Remarks on result:
- other: SUNTIO,LR ET AL. (1988A)
- Conclusions:
- Water solubility of p-cymene present at 16% of the UVCB is 23.4 mg/l at 25°C.
- Endpoint:
- water solubility
- 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%. Thymol content of the UVCB is about 51% - 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
- Key result
- Water solubility:
- ca. 437.4 mg/L
- Temp.:
- 25 °C
- Remarks on result:
- other: estimate
- Conclusions:
- Water solubility of thymol present at 51% of the UVCB is 437.4 mg/l at 25°C.
- Endpoint:
- water solubility
- 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
- Water solubility:
- ca. 1 020 mg/L
- Temp.:
- 25 °C
- pH:
- 7
- Conclusions:
- Water solubility of carvacrol present at 3.1% of the UVCB is 1020 mg/l at 25°C.
- Endpoint:
- water solubility
- 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
- Principles of method if other than guideline:
- QSAR method
- GLP compliance:
- not specified
- Water solubility:
- ca. 8.68 mg/L
- Temp.:
- 25 °C
- pH:
- 7
- Conclusions:
- Water solubility of gamma-terpinene present at 8.7% of the UVCB is 8.68 mg/l at 25°C.
- Endpoint:
- water solubility
- 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
- Water solubility:
- ca. 1 590 mg/L
- Temp.:
- 25 °C
- pH:
- 7
- Remarks on result:
- other: YALKOWSKY, SH & DANNENFELSER,RM (1992)
- Conclusions:
- Water solubility of linalol present at 3.6% of the UVCB is 1590 mg/l at 25°C.
Referenceopen allclose all
Description of key information
Literature provided data for the 5 major components representing about 82.4% of the UVCB :
| Consituent Name | CAS Number | Water solubitity at 25°C | Source |
| Thymol (at 51%) | 89-83-8 | 437.4 mg/L | EPI Suite v4.11 |
| P-Cymene (at 16%) | 99-87-6 | 27.88 mg/L | EPI Suite v4.11 |
| Gamma-terpinene (at 8.7%) | 99-85-4 | 8.68 mg/L | EPI Suite v4.11 |
| Linalol (at 3.6%) | 78-70-6 | 1590 mg/L | EPI Suite v4.10 |
| Carvacrol (at 3.1%) | 499-75-2 | 1020 mg/L | 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.
Water solubility of the 5 main constituent is between 8.68 and 1590 mg/L at 25°C.
The substance is slightly soluble in water.
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