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Physical & Chemical properties

Partition coefficient

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Administrative data

Link to relevant study record(s)

Reference
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

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

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).

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