3-Oxazolidineethanol, 2-(1-methylethyl)-

Partition coefficient

Link to relevant study record(s)

Reference

Endpoint:

partition coefficient

Type of information:

(Q)SAR

Adequacy of study:

key study

Study period:

2007

Reliability:

2 (reliable with restrictions)

Rationale for reliability incl. deficiencies:

results derived from a (Q)SAR model, with limited documentation / justification, but validity of model and reliability of prediction considered adequate based on a generally acknowledged source

Remarks:

The result was determined by QSAR estimation with the programme EPIWIN using KOWWIN v1.67 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, thus, the calculated value is reliable with restrictions.

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:

determined by QSAR estimation with the programme EPIWIN using KOWWIN v1.68

GLP compliance:

no

Type of method:

calculation method (fragments)

Key result

Type:

log Pow

Partition coefficient:

0.06

Temp.:

25 °C

Remarks on result:

other: determined by QSAR estimation with the programme EPIWIN using KOWWIN v1.68 QSAR predicted value. The substance is within the applicability domain of the model.

KOWWIN Program (v1.68) Results:

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

 

Log Kow(version 1.68 estimate): 0.06

 

SMILES : O(CCN1CCO)C1C(C)C

CHEM  : 3-Oxazolidineethanol, 2-(1-methylethyl)-

MOL FOR: C8 H17 N1 O2

MOL WT : 159.23

 

TYPE	NUM	LOGKOW FRAGMENT DESCRIPTION	COEFF	VALUE
Frag	2	-CH3   [aliphatic carbon]	0.5473	1.0946
Frag	4	-CH2-  [aliphatic carbon]	0.4911	1.9644
Frag	2	-CH    [aliphatic carbon]	0.3614	0.7228
Frag	1	-OH    [hydroxy, aliphatic attach]	-1.4086	-1.4086
Frag	1	-O-    [oxygen, aliphatic attach]	-1.2566	-1.2566
Frag	1	-N<    [aliphatic attach]	-1.8323	-1.8323
Factor	1	-N-C-O-  structure correction	0.5494	0.5494
Const		Equation Constant		0.2290

 

Log Kow  =  0.0627

Conclusions:

Using KOWWIN v1.68 the logPow of the test item was calculated to be 0.06 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 0.06 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.

Description of key information

The partition coefficient log Pow of Incozol 3 was calculated to be 0.06.

Key value for chemical safety assessment

Log Kow (Log Pow):

0.06

at the temperature of:

25 °C

Additional 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 software was validated with reference substances which had common or similar functional groups present as Incozol 3. The partition coefficient log Pow of Incozol 3 was calculated to be 0.06.