Bis[2-[2-(1-methylethyl)-3-oxazolidinyl]ethyl] hexan-1,2-diylbiscarbamate

Partition coefficient

Link to relevant study record(s)

Reference

Reference 1

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

Reference 2

Endpoint:

partition coefficient

Type of information:

(Q)SAR

Adequacy of study:

weight of evidence

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

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

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)C2OCCN2CCOC(=O)NCCCCCCNC(=O)OCCN1CCOC1C(C)C

Key result

Type:

log Pow

Partition coefficient:

2.92

Temp.:

25 °C

Remarks on result:

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

KOWWIN Program (v1.68) Results:

TYPE	NUM	LOGKOW FRAGMENT DESCRIPTION	COEFF	VALUE
Frag	4	-CH3[aliphatic carbon]	0.5473	2.1892
Frag	14	-CH2- [aliphatic carbon]	0.4911	6.8754
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 = 2.9244

Conclusions:

Using KOWWIN v1.68 the logPow of the test item was calculated to be 2.92 at 25 °C. The substance is within the applicability domain of the model.

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 2.92 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 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.

Description of key information

The result was determined by QSAR estimation with the programme EPIWIN using KOWWIN v1.68 that is recommended in the REACH Guidance on information requirements and chemical safety assessment (2008), Chapter R.7.1.7.3, Table R.7.1-21. The log Kow was calculated to be 2.92.

Key value for chemical safety assessment

Log Kow (Log Pow):

2.92

at the temperature of:

25 °C

Additional information

In accordance with column 2 adaptation statement of Annex VII Regulation (EC) No 1907/2006 (REACH), the determination of the partition coefficient (as required in section 7.8 of Annex VII) the study does not need to be conducted as the substance decompose during the performance of the test. The substance hydrolyses fast in contact with water. For detail information about hydrolyses please refer to IUCLID section 5.1.2. The experimental determination was replaced by an appropriate calculation method. The partition coefficient of the test item was calculated to be log Pow 2.92. logPow values of four potential hydrolysis products were calculated and as a worst case the highest logPow of -1.03 was determined using KOWWIN v1.68.

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.