Dodecanoic acid, 1,1'-[1,6-hexanediylbis[nitrilo(2,2-dimethyl-1-propanyl-3-ylidene)]] ester

Partition coefficient

Link to relevant study record(s)

Reference

Reference 1

Endpoint:

partition coefficient

Type of information:

(Q)SAR

Adequacy of study:

key study

Reliability:

2 (reliable with restrictions)

Rationale for reliability incl. deficiencies:

results derived from a valid (Q)SAR model, but not (completely) falling into its applicability domain, with adequate and reliable documentation / justification

Justification for type of information:

Please refer to the QMRF and QPRF files provided under the section attached justification.

Qualifier:

according to guideline

Guideline:

other: REACH guidance on QSARS R.6

Principles of method if other than guideline:

Estimates the log octanol-water partition coefficient, log KOW, of chemicals using an atom/fragment contribution method.

GLP compliance:

no

Type of method:

calculation method (fragments)

Partition coefficient type:

octanol-water

Specific details on test material used for the study:

SMILES: CC(C)(C=NCCCCCCN=CC(C)(C)COC(=O)CCCCCCCCCCC)COC(=O)CCCCCCCCCCC

Key result

Type:

log Pow

Partition coefficient:

14.22

Temp.:

25 °C

Remarks on result:

other: QSAR predicted value. The substance is not within the applicability domain of the model.

KOWWIN Program (v1.68) Results:

 

Log Kow(version 1.68 estimate): 14.22

 

SMILES : CC(C)(C=NCCCCCCN=CC(C)(C)COC(=O)CCCCCCCCCCC)COC(=O)CCCCCCCCCCC

CHEM  :

MOL FOR: C40 H76 N2 O4

MOL WT : 649.06 g/mol

 

TYPE	NUM	LOGKOW FRAGMENT DESCRIPTION	COEFF	VALUE
Frag	6	-CH3   [aliphatic carbon]	0.5473	3.2838
Frag	28	-CH2-  [aliphatic carbon]	0.4911	13.7508
Frag	2	-CH    [aliphatic carbon]	0.3614	0.7228
Frag	2	-C(=O)O [ester, aliphatic attach]	-0.9505	-1.9010
Frag	2	-tert Carbon [3 or more carbon attach]	0.2676	0.5352
Frag	2	-N=C    [aliphatic attach]	-0.0010	-0.0020
Factor	2	-CH=N-C  [linear imine] correction	-1.2000**	-2.4000
Const		Equation Constant	0.2290

An estimated coefficient (**) used

 

Log Kow  = 14.2186

Conclusions:

Using KOWWIN v1.68 the logPow of the test item was calculated to be 14.22 at 25 °C. The substance is not within the applicability domain of the model. Thus the estimation may be less accurate.

Executive summary:

The logPow was calculated using KOWWIN v1.68 as part of EPISuite v4.11 from US Environmental Protection Agency.

Using KOWWIN v1.68 the log Kow of the test item was calculated to be 14.22 at 25 °C (EPI Suite, 2014).

A correction factor was estimated for linear imine (-CH=N-C). However, linear imine is not represented in the training set. One number of instances of the identified fragment exceed the maximum number as listed in the training set. The substance is not within the applicability domain of the model. Thus the estimation may be less accurate.

 

The adequacy of a prediction depends on the following conditions:

a) the (Q)SAR model is scientifically valid: the scientific validity is established according to the OECD principles for (Q)SAR validation;

b) the (Q)SAR model is applicable to the query chemical: a (Q)SAR is applicable if the query chemical falls within the defined applicability domain of the model;

c) the (Q)SAR result is reliable: a valid (Q)SAR that is applied to a chemical falling within its applicability domain provides a reliable result;

d) the (Q)SAR model is relevant for the regulatory purpose.

 

For assessment and jsutification of these 4 requirements the QMRF and QPRF files were developed and attached to this study record.

 

Description of the prediction Model

The prediction model was descripted using the harmonised template for summarising and reporting key information on (Q)SAR models. For more details please refer to the attached QSAR Model Reporting Format (QMRF) file. 

 

Assessment of estimation domain

The assessment of the estimation domain was documented in the QSAR Prediction Reporting Format file (QPRF). Please refer to the attached document for the details of the prediction and the assessment of the estimation domain.

Reference 2

Endpoint:

partition coefficient

Data waiving:

study technically not feasible

Justification for data waiving:

the study does not need to be conducted because the substance decomposes

Description of key information

Due to rapid hydrolysis of the test item upon contact with water, experimental partition coefficient determination was technically not feasible. The partition coefficient of the test item was calculated resulting in a Log Kow of 14.22 (Epi Suite, 2014).

Key value for chemical safety assessment

Log Kow (Log Pow):

14.22

at the temperature of:

25 °C

Additional information

The logPow was calculated using KOWWIN v1.68 as part of EPISuite v4.11 from US Environmental Protection Agency.

Using KOWWIN v1.68 the log Kow of the test item was calculated to be 14.22 at 25 °C (EPI Suite, 2014). A correction factor was estimated for linear imine (-CH=N-C). However, linear imine is not represented in the training set. One number of instances of the identified fragment exceed the maximum number as listed in the training set. The substance is not within the applicability domain of the model.Thus the estimation may be less accurate.