Reaction mass of N,N,N',N'-tetrabutylmethylenediamine and dibutylamine

Partition coefficient

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 adequate and reliable documentation / justification

Qualifier:

according to guideline

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: CCCCNCCCC

Key result

Type:

log Pow

Partition coefficient:

2.8

Temp.:

25 °C

Remarks on result:

other: (Q)SAR predicted value

Details on results:

Log KOW of N-butylbutan-1-amine (dibutylamine) 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-butylbutan-1-amine (dibutylamine) 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-butylbutan-1-amine (dibutylamine) is within the structural fragment domain of the model. The fragments (and number of occurrences) used for the calculation are as following:
•core: nonane x1
•amine (secondary) x1

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-butylbutan-1-amine (dibutylamine) was predicted as 2.8 at 25 °C.

Conclusions:

The Log Kow of N-butylbutan-1-amine (dibutylamine), estimated using the iSafeRat HA-QSAR v1.8, was 2.8 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-butylbutan-1-amine (dibutylamine) was predicted using the iSafeRat® Log Kow module with the molecular structure (SMILE notation) as the input.

The log Kow was reliably predicted as 2.8 at 25 ºC.

Description of key information

Constituent 2: N-butylbutan-1-amine (dibutylamine): Log K_ow= 2.8 at 25 °C (REACH guidance on QSAR's R.6, OECD 107 "Partition Coefficient (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):

2.8

at the temperature of:

25 °C

Additional information

The Log Kow of N-butylan-1 -amine (dibutylamine) was predicted using the iSafeRat® Log Kow module with the molecular structure (SMILES notation) as the input.

The log Kow was reliably predicted as 2.8 at 25 ºC.

Table 1      Log Kow values of whole substance at 25 ºC 

Constituent Name	Log Kow
N-butylbutan-1 -amine (Dibutylamine)	2.8