1,6-hexanediyl-bis(2-(2-(1-ethylpentyl)-3-oxazolidinyl)ethyl)carbamate

Partition coefficient

Link to relevant study record(s)

Reference

Reference 1

Endpoint:

partition coefficient

Type of information:

(Q)SAR

Adequacy of study:

supporting study

Study period:

2013-01-23

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:

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

Qualifier:

according to guideline

Guideline:

other: REACH guidance on QSAR R.6 , May 2008

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

Key result

Type:

log Pow

Partition coefficient:

6.853

Temp.:

25 °C

Remarks on result:

other: QSAR predicted value. The substance is within the applicability domain of the model.

Details on results:

Calculation using KOWWIN Program (v1.68)

KOWWIN Program (v1.68) Results:

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

 

Log Kow(version 1.68 estimate): 6.85

 

SMILES : CCC(CCCC)C2OCCN2CCOC(=O)NCCCCCCNC(=O)OCCN1CCOC1C(CCCC)CC

CHEM  : 1,6-hexanediyl-bis(2-(2-(1-ethylpentyl)-3-oxazolidinyl)ethyl)carbamate

MOL FOR: C32 H62 N4 O6

MOL WT : 598.87

 

TYPE	NUM	LOGKOW FRAGMENT DESCRIPTION	COEFF	VALUE
Frag	4	-CH3   [aliphatic carbon]	0.5473	2.1892
Frag	22	-CH2-  [aliphatic carbon]	0.4911	10.8042
Frag	4	-CH    [aliphatic carbon]	0.3614	1.4456
Frag	2	-O-    [oxygen, aliphatic attach]	-1.2566	-2.5132
Frag	2	-NH-   [aliphatic attach]	-1.4962	-2.9924
Frag	2	-N<    [aliphatic attach]	-1.8323	-3.6646
Frag	2	-OC(=O)N   [carbamate]	0.1283	0.2566
Factor	2	-N-C-O-  structure correction	0.5494	1.0988
Const		Equation Constant		0.2290

 

Log Kow  =  6.8532

Conclusions:

Using KOWWIN v1.68 the logPow of the test item was calculated to be 6.85 at 25 °C. The substance is within the applicability domain of the model. Thus the estimation is considered to be 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 6.85 at 25 °C (EPI Suite, 2014).

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 justification 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:

other:

Description of key information

The log Kow of the test item was estimated to be 6.8532 at 25 °C.

Key value for chemical safety assessment

Log Kow (Log Pow):

6.853

at the temperature of:

25 °C

Additional information

The performance of the test to assess the partition coefficient n-octanol/water is scientifically unjustified.

REACH Regulation (EC) No 1907/2006, Annex VII, Sect. 7.8., Col. 2, states as follows:

"7.8. The study does not need to be conducted if the substance is inorganic. If the test cannot be performed (e.g. the substance decomposes, has a high surface activity, reacts violently during the performance of the test or does not dissolve in water or in octanol, or it is not possible to obtain a sufficiently pure substance), a calculated value for log P as well as details of the calculation method shall be provided."

Due to rapid hydrolysis of the test substance upon contact with water, measurement of the partition coefficient of the test substance was technically not feasible. The log Kow of the test substance was calculated to be 6.8532 (KOWWIN Program (v1.68)). This calculated value was used for chemical safety assessment purposes.