Registration Dossier
Registration Dossier
Please be aware that this old REACH registration data factsheet is no longer maintained; it remains frozen as of 19th May 2023.
The new ECHA CHEM database has been released by ECHA, and it now contains all REACH registration data. There are more details on the transition of ECHA's published data to ECHA CHEM here.
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EC number: 284-557-7 | CAS number: 84929-79-3 Extractives and their physically modified derivatives such as tinctures, concretes, absolutes, essential oils, oleoresins, terpenes, terpene-free fractions, distillates, residues, etc., obtained from Styrax benzoin, Styracaceae.
Partition coefficient
Administrative data
Link to relevant study record(s)
- Endpoint:
- partition coefficient
- Type of information:
- (Q)SAR
- Adequacy of study:
- key study
- 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 adequate and reliable documentation / justification
- Justification for type of information:
- QSAR prediction from an well known and acknowledged tool. See below under 'Overall remarks, attachments' for applicability domain.
- Qualifier:
- according to guideline
- Guideline:
- other: ECHA guidance document, chapter R.7a
- Principles of method if other than guideline:
- The test substance is a UVCB with major constituents mostly similar in structure. Therefore, the partition coefficient values were estimated for the individual components followed by the determination of an overall weighted-average value using the mole fractions of all the individual components.
- GLP compliance:
- no
- Key result
- Type:
- log Pow
- Partition coefficient:
- 3.67
- Temp.:
- 25 °C
- Remarks on result:
- other: Weighted average partition coefficient estimation using KOWWIN v1.68
- Conclusions:
- The partition coefficient of the substance was predicted to be 3.67 (log Pow) at 25°C
- Executive summary:
The partition coefficient of the substance was predicted to be 3.67 (log Pow) at 25°C.
Reference
| Name | CAS No. | SMILES | % (w/w) | Mass fraction (mi) | Molecular weight (Mi, g/mol) | mi/Mi | Mole fraction Xi = (mi/Mi)/∑ (mi/Mi) | Kow | Kow*xi |
| p-Coumaryl cinnamate | Oc1ccc(C=CCOC(=O)C=Cc2ccccc2)cc1 | 57.145 | 0.572005 | 280.32 | 0.002041 | 0.498851 | 4.35 | 2.170001 | |
| Cinnamic acid | 140-10-3 | C1=CC=C(C=C1)C=CC(=O)O | 17.036 | 0.170525 | 148.16 | 0.001151 | 0.281374 | 2.13 | 0.599326 |
| Coniferyl cinnamate | COc1cc(C=CCOC(=O)C=Cc2ccccc2)ccc1O | 15.698 | 0.157132 | 310.35 | 0.000506 | 0.123777 | 4.18 | 0.517387 | |
| Cinnamyl cinnamate | 122-69-0 | C1=CC=C(C=C1)C=CCOC(=O)C=CC2=CC=CC=C2 | 6.354 | 0.063602 | 264.33 | 0.000241 | 0.058823 | 4.45 | 0.261762 |
| para coumaryl benzoate | Oc1ccc(C=CCOC(=O)c2ccccc2)cc1 | 1.84 | 0.018418 | 254.29 | 7.24E-05 | 0.017707 | 3.82 | 0.067639 | |
| Coniferyl benzoate | 4159-29-9 | COC1=C(C=CC(=C1)C=CCOC(=O)C2=CC=CC=C2)O | 1.43 | 0.014314 | 284.31 | 5.03E-05 | 0.012308 | 3.65 | 0.044925 |
| Vanillin | 121-33-5 | COC1=C(C=CC(=C1)C=O)O | 0.216 | 0.002162 | 152.15 | 1.42E-05 | 0.003474 | 1.21 | 0.004204 |
| Benzoic acid | 65-85-0 | C1=CC=C(C=C1)C(=O)O | 0.184 | 0.001842 | 122.12 | 1.51E-05 | 0.003687 | 1.87 | 0.006895 |
| 99.903 | 1 | 0.00409 | 1 | 3.672139 |
Description of key information
The partition coefficient was estimated through US EPA EPISuite v4.11 program.
Key value for chemical safety assessment
- Log Kow (Log Pow):
- 3.67
- at the temperature of:
- 25 °C
Additional information
Information on Registered Substances comes from registration dossiers which have been assigned a registration number. The assignment of a registration number does however not guarantee that the information in the dossier is correct or that the dossier is compliant with Regulation (EC) No 1907/2006 (the REACH Regulation). This information has not been reviewed or verified by the Agency or any other authority. The content is subject to change without prior notice.
Reproduction or further distribution of this information may be subject to copyright protection. Use of the information without obtaining the permission from the owner(s) of the respective information might violate the rights of the owner.
