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Partition coefficient

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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 adequate and reliable documentation / justification
Qualifier:
according to
Guideline:
other: REACH Guidance on QSARs R.6, QSAR used and validated for the endpoints that would be derived using OECD 107, "Partition Coeficient (n-octanol/water): Shake Flask Method" (2) and No. 123 "Partition Coeficient (n-octanol/water): Slow Stirring Method”
Principles of method if other than guideline:
The determination was performed using a fragment based approach in which the molecule is divided into large and small fragments and each fragment is related to a specific log KOW contribution which may be positive or negative. The final log KOW is determined by simple addition of the fragments. The predicted log KOW values have been validated against high quality experimental studies generally using the shake-flask method but slow-stir values have been used when available. The results are considered to be as accurate as those from a good quality OECD 107 or 123 study.
Specific details on test material used for the study:
SMILES: CCCCN(CCCC)CN(CCCC)CCCC
Key result
Type:
log Pow
Partition coefficient:
5.7
Temp.:
25 °C
Remarks on result:
other: (Q)SAR predicted value
Details on results:
Log KOW of N,N,N',N'-tetrabutylmethylenediamine was predicted using the iSafeRat® module. The structure (e.g. SMILES) was the input used into the model. The fragment contribution values relevant to the chemical structure of N,N,N',N'-tetrabutylmethanediamine were added together to get the final log KOW prediction.

a. Domains:
i. Descriptor domain
Not relevant

ii. Structural fragment domain
All the required fragment contribution values were available from the iSafeRat® log KOW module. Since no missing fragments were identified, N,N,N',N'-tetrabutylmethanediamine is within the structural fragment domain of the model. The fragments (and number of occurrences) used for the calculation are as following:
•core: undecane x1
•butyl x2
•amine (tertiary) x2

iii. Mechanism domain
Not relevant.

iv. Metabolic domain, if relevant
Not relevant.

b. Structural analogues:
Proprietary.

c. Considerations on structural analogues
Not relevant.

The log KOW of N,N,N',N'-tetrabutylmethylenediamine was prediscted as 5.7 at 25 °C.
Conclusions:
The Log Kow of N,N,N’,N’-tetrabutylmethylenediamine, estimated using the iSafeRat HA-QSAR v1.8, was 5.7 at 25°C.

The QSAR model meets the criteria set out in section 1.3 of Annex XI to REACH and can be considered a reliable endpoint.
Executive summary:

The Log Kow of N,N,N’,N’-tetrabutylmethylenediamine was predicted using the iSafeRat® Log Kow module with the molecular structure (SMILES notation) as the input.

The log Kow was reliably predicted as 5.7 at 25 ºC.

Description of key information

Constituent 1: N,N,N',N'-tetrabutylmethylenediamine : Log Kow= 5.7 at 25 °C (REACH guidance on QSAR's R.6, OECD 107 "Partition Coeficient (n-octanol/water): Shake Flask Method", OECD 123 "Partition Coefficient (n-octanol/water): Slow Stirring Method”, Thomas, P. (2018)).

Key value for chemical safety assessment

Log Kow (Log Pow):
5.7
at the temperature of:
25 °C

Additional information

The Log Kow of N,N,N’,N’-tetrabutylmethylenediamine was predicted using the iSafeRat® Log Kow module with the molecular structure (SMILES notation) as the input.

The log Kow was reliably predicted as 5.7 at 25 ºC.

Table 1      Log Kow values of whole substance at 25 ºC 

Constituent Name

Log Kow

N,N,N’,N’-tetrabutylmethylenediamine

5.7