Registration Dossier

Physical & Chemical properties

Partition coefficient

Currently viewing:

Administrative data

Link to relevant study record(s)

Reference
Endpoint:
partition coefficient
Type of information:
(Q)SAR
Adequacy of study:
weight of evidence
Study period:
2017
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:
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 datagaps
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:
Partition coefficient type:
octanol-water
Specific details on test material used for the study:
No test material used
CAS Number: 7333-86-0
SMILES : O=C(NCCCCCCCCCCCCCCCCCC)c(ccc(c1)C(=O)OC)c1
Key result
Type:
log Pow
Partition coefficient:
9.39
Temp.:
20 °C
pH:
7

CAS Number: 7333-86-0

SMILES : O=C(NCCCCCCCCCCCCCCCCCC)c(ccc(c1)C(=O)OC)c1

CHEM   : Benzoic acid, 4- (octadecylamino)carbonyl -, methyl ester

MOL FOR: C27 H45 N1 O3

MOL WT : 431.66

KOWWIN Program (v1.68) Results:

===============================

 

                 Log Kow(version 1.68 estimate): 9.39

 

SMILES : O=C(NCCCCCCCCCCCCCCCCCC)c(ccc(c1)C(=O)OC)c1

CHEM  : Benzoic acid, 4- (octadecylamino)carbonyl -, methyl ester

MOL FOR: C27 H45 N1 O3

MOL WT : 431.66

-------+-----+--------------------------------------------+---------+--------

 TYPE | NUM |       LOGKOW FRAGMENT DESCRIPTION        | COEFF | VALUE

-------+-----+--------------------------------------------+---------+--------

 Frag | 2 | -CH3   [aliphatic carbon]           | 0.5473 | 1.0946

 Frag | 17 | -CH2-  [aliphatic carbon]           | 0.4911 | 8.3487

 Frag | 1 | -NH-   [aliphatic attach]           |-1.4962 | -1.4962

 Frag | 6 | Aromatic Carbon                      | 0.2940 | 1.7640

 Frag | 1 | -C(=O)O [ester, aromatic attach]    |-0.7121 | -0.7121

 Frag | 1 | -C(=O)N [aromatic attach]           | 0.1599 | 0.1599

 Const |    | Equation Constant                    |        | 0.2290

-------+-----+--------------------------------------------+---------+--------

                                                    Log Kow  =  9.3879

 

Conclusions:
The partition coefficient of the substance was estimated to be 9.39 using MPBPVP (v.1.43) of EPI-Suite (v4.11)

Description of key information

9.39 (est.)

Key value for chemical safety assessment

Log Kow (Log Pow):
9.39
at the temperature of:
25 °C

Additional information

An experimental value for log Kowof the test substance, according to OECD 107 (shake flask method) or 117 (HPLC method) was not feasible, due to poor solubility, the nature of the test substance as a UVCB and a lack of an analytical procedure to quantify all components of the substance. Therefore, according to EU method A.8 and the U.S. Environmental Protection Agency (EPA) OPPTS 830.7840, the ratio of individual solubilites in n-octanol and water was provided.  The method used was assessment of visual clarity of the various concentrations of the test material in the solvents. The solubility in n-octanol was 70 mg/L; the solubility in water was less than 3 mg/L, the lowest concentration tested as dictated in the internal laboratory SOP. The ratio of solubilities was > 26. 67, and the log Kow > 1.43. This estimated value is likely to be an underestimate, as the solubility in water is likely substantially lower than the non-specific value obtained by visual clarity.

The key value is based upon the estimated log P value according to KOWWIN v 1.68 of EPI-Suite v 4.11 is 9.39. The water solubility of the test substance is known by practical experience to be low, and is estimated by WSKOW v1.42 as 1.868 x 10-5mg/L, at least 5 orders of magnitude lower than the limit value found in the study. It is concluded that the log P is likely significantly higher than the value experimentally determined in the study. In the absence of a more precise experimentally-determined value, the value predicted by KOWWIN provides the best point value estimate.