Registration Dossier
Registration Dossier
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EC number: 216-208-1 | CAS number: 1528-49-0
Partition coefficient
Administrative data
Link to relevant study record(s)
- Endpoint:
- partition coefficient
- Type of information:
- (Q)SAR
- Adequacy of study:
- key study
- Study period:
- 2017
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- results derived from a (Q)SAR model, with limited documentation / justification, but validity of model and reliability of prediction considered adequate based on a generally acknowledged source
- Qualifier:
- no guideline available
- Principles of method if other than guideline:
- Estimated data are obtained from a reliable (Q)SAR program developed and validated by the United States Environmental Protection Agency (U.S. EPA). This program is included in the OECD (Q)SAR Toolbox for use in filling REACH data gaps.
- GLP compliance:
- not specified
- Type of method:
- other: not specified
- Partition coefficient type:
- octanol-water
- Specific details on test material used for the study:
- SMILES: 0=C (OCCCCCC)c(ccc(c1C(c=C)OCCCCCC)C(=C)OCCCCCC)c1 No test material used.
- Key result
- Type:
- log Pow
- Partition coefficient:
- 8.87
- Temp.:
- 25 °C
- pH:
- 7
- Conclusions:
- The Log Kow of the test material is estimated to be 8.87 according to KOWWIN (v.1.68) in EPI-Suite (v.4.11).
Reference
SMILES: 0=C (OCCCCCC)c(ccc(c1C(c=C)OCCCCCC)C(=C)OCCCCCC)c1
CHEM: 1,2,4-Benzenetricarboxylic acid, trihexyl ester
MOL FOR: C27 H42 O6
MOL. WT: 462.63
KOWWIN Program (v1.68) Results:
===============================
Log Kow(version 1.68 estimate): 8.87
SMILES : O=C(OCCCCCC)c(ccc(clC(=C)OCCCCCC)C(=C)OCCCCCCcl
CHEM : 1,2,4 -Benzenetricarboxylic acid, trihexyl ester
MOL FOR: C27, H42, O6
MOL WT : 462.63
-------+-----+--------------------------------------------+---------+--------
TYPE | NUM | LOGKOW FRAGMENT DESCRIPTION | COEFF | VALUE
-------+-----+--------------------------------------------+---------+--------
Frag | 3 | -CH3 [aliphatic carbon] | 0.5473 | 1.6419
Frag | 15 | -CH2- [aliphatic carbon] | 1.4911 | 7.3669
Frag | 6 | -NH- Aromatic Carbon |0.2940 | 1.7640
Frag | 3 | -C(-O)O [ester, aromatic attach] |-0.7121 | -2.1363
Const | | Equation Constant | | 0.2290
-------+-----+--------------------------------------------+---------+--------
Log Kow = 8.8651
Description of key information
8.87 (est.)
Key value for chemical safety assessment
- Log Kow (Log Pow):
- 8.87
- 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.
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