Dodecanoic acid, 2,2-dimethyl-3-oxopropyl ester

Partition coefficient

Link to relevant study record(s)

Reference

Reference 1

Endpoint:

partition coefficient

Type of information:

experimental study

Adequacy of study:

key study

Study period:

2012-03-14 to 2012-03-15

Reliability:

1 (reliable without restriction)

Rationale for reliability incl. deficiencies:

guideline study

Qualifier:

according to guideline

Guideline:

OECD Guideline 117 (Partition Coefficient (n-octanol / water), HPLC Method)

Version / remarks:

adopted 13th April 2004

Deviations:

no

Qualifier:

according to guideline

Guideline:

EU Method A.8 (Partition Coefficient)

Version / remarks:

May 2008

Deviations:

no

Qualifier:

according to guideline

Guideline:

EPA OPPTS 830.7570 (Partition Coefficient, n-octanol / H2O, Estimation by Liquid Chromatography)

Version / remarks:

August 1996

Deviations:

no

GLP compliance:

yes (incl. QA statement)

Type of method:

HPLC method

Partition coefficient type:

octanol-water

Analytical method:

high-performance liquid chromatography

Type:

log Pow

Partition coefficient:

> 6.5

Temp.:

25 °C

pH:

6.4

Remarks on result:

other: The extrapolated log Pow value calculated for Aldehyde L (peak 1, retention time: 12.56 minutes): 7.20

Key result

Type:

log Pow

Partition coefficient:

> 6.5

Temp.:

25 °C

pH:

6.4

Remarks on result:

other: The extrapolated log Pow value calculated for Aldehyde L (peak 2, retention time: 13.53 minutes ): 7.41

Details on results:

Retention times of components of Aldehyde L are higher than the last eluting standard (DDT). Therefore an accurate value of log Pow could not be given. The extrapolated log Pow values calculated for Aldehyde L (peak 1) and Aldehyde L (peak 2) are 7.20 and 7.41, respectively.

The three calibration series and three test item series were measured alternately. The partition coefficient Pow was determined based on a calibration curve using 7 reference items. The capacity factors (k) were calculated from the dead time and retention times of the reference substances. The log k data of the reference substances were plotted against their log Pow values.

Conclusions:

The extrapolated log Pow values calculated for Aldehyde L (peak 1, retention time: 12.56 minutes) and Aldehyde L (peak 2, retention time: 13.53 minutes) are 7.2 and 7.41, respectively.

Executive summary:

The partition coefficient (n-octanol/water) of Aldehyde L was assessed in accordance with OECD guideline no. 117, EU method A.8 and OPPTS 830.7570 guideline. In the course of this study the partition coefficient (Pow) of Aldehyde L was determined using high performance liquid chromatography. Retention times of components of Aldehyde L are higher than the last eluting standard (DDT); therefore an accurate value of log Pow could not be given. The extrapolated log Pow value calculated for Aldehyde L (peak 1, retention time: 12.56 minutes) and Aldehyde L (peak 2, retention time: 13.53 miutes) are 7.20 and 7.41, respectively.

Reference 2

Endpoint:

partition coefficient

Type of information:

(Q)SAR

Adequacy of study:

supporting study

Study period:

2020-11-10

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: ECHA Guidance on information requirements and chemical safety assessment Chapter R.6: QSARs and grouping of chemicals

Version / remarks:

May 2008

Deviations:

no

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

Key result

Type:

log Pow

Partition coefficient:

5.648

Remarks on result:

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

KOWWIN Program (v1.68) Results: 

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

MOL FOR: C17 H32 O3

MOL WT : 284.44

TYPE	NUM	LOGKOW FRAGMENT DESCRIPTION	COEFF	VALUE
Frag	3	-CH3    [aliphatic carbon]	0.5473	1.6419
Frag	11	-CH2-   [aliphatic carbon]	0.4911	5.4021
Frag	1	-CHO    [aldehyde, aliphatic attach]	-0.9422	-0.9422
Frag	1	-C(=O)O  [ester, aliphatic attach]	-0.9505	-0.9505
Frag	1	-tert Carbon  [3 or more carbon attach]	0.2676	0.2676
Const		Equation Constant		0.2290

Log Kow   =   5.6479

Conclusions:

Using KOWWIN v1.68 the logPow of the test item was calculated to be 5.65 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 5.65 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 estimated log Pow of the test item is > 6.5. The extrapolated log Pow value of 7.41 is used as worst case assumption.

Key value for chemical safety assessment

Log Kow (Log Pow):

7.41

at the temperature of:

25 °C

Additional information

The partition coefficient (n-octanol/water) of Aldehyde L was assessed in accordance with OECD guideline no. 117, EU method A.8 and OPPTS 830.7570 guideline. In the course of this study the partition coefficient (Pow) of Aldehyde L was determined using high performance liquid chromatography. Retention times of components of Aldehyde L are higher than the last eluting standard (DDT); therefore an accurate value of log Pow could not be given. The extrapolated log Pow value calculated for Aldehyde L (peak 1, retention time: 12.56 minutes) and Aldehyde L (peak 2, retention time: 13.53 miutes) are 7.20 and 7.41, respectively. A value of 7.41 was used as worst case for the risk assessment.

Further, the estimation of the log Pow of Aldehyde L was performed using the US EPA EPIWIN logKow (version 1.67) program. For Aldehyde L, a log Pow of 5.65 was estimated.