Poly[oxy(methyl-1,2-ethanediyl)], .alpha.-[2-[[2,2-dimethyl-3-[(1-oxododecyl)oxy]propylidene]amino]methylethyl]-.omega.-[2-[[2,2-dimethyl-3-[(1-oxododecyl)oxy]propylidene]amino]methylethoxy]-

Partition coefficient

Link to relevant study record(s)

Reference

Reference 1

Endpoint:

partition coefficient

Type of information:

(Q)SAR

Adequacy of study:

other information

Study period:

2005-08-30

Reliability:

1 (reliable without restriction)

Qualifier:

no guideline followed

Type of method:

calculation method (fragments)

Partition coefficient type:

octanol-water

Key result

Type:

log Pow

Partition coefficient:

5.648

Remarks on result:

other: estimated

Conclusions:

The estimated log Pow of 2,2-dimethyl-3-oxopropyl dodecanoate was found to be 5.6497.

Executive summary:

The estimation of the log Kow of 2,2-dimethyl-3-oxopropyl dodecanoate (CAS 102985-93-3) was performed using the US EPA EPIWIN logKow (version 1.67) program. For 2,2-dimethyl-3-oxopropyl dodecanoate, a log Kow of 5.6479 was estimated.

Reference 2

Endpoint:

partition coefficient

Type of information:

experimental study

Adequacy of study:

other information

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 the test item (peak 1, retention time: 12.56 minutes): 7.20

Type:

log Pow

Partition coefficient:

> 6.5

Temp.:

25 °C

pH:

6.4

Remarks on result:

other: The extrapolated log Pow value calculated for the test item (peak 2, retention time: 13.53 minutes ): 7.41

Details on results:

Retention times of components of the test item 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 the test item for peak 1 and 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 2,2-dimethyl-3-oxopropyl dodecanoate (peak 1, retention time: 12.56 minutes) and 2,2-dimethyl-3-oxopropyl dodecanoate (peak 2, retention time: 13.53 minutes) are 7.2 and 7.41, respectively.

Executive summary:

The partition coefficient (n-octanol/water) of 2,2-dimethyl-3-oxopropyl dodecanoate 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 2,2-dimethyl-3-oxopropyl dodecanoate was determined using high performance liquid chromatography. Retention times of components of 2,2-dimethyl-3-oxopropyl dodecanoate 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 2,2-dimethyl-3-oxopropyl dodecanoate (peak 1, retention time: 12.56 minutes) and 2,2-dimethyl-3-oxopropyl dodecanoate (peak 2, retention time: 13.53 miutes) are 7.20 and 7.41, respectively.

Reference 3

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 4

Endpoint:

partition coefficient

Type of information:

(Q)SAR

Adequacy of study:

key study

Study period:

2020-10-08

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: 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: CCCCCCCCCCCC(=O)OCC(C)(C)C=NC(C)COCC(C)OCC(C)OCC(C)OCC(C)OCC(C)OCC(C)OCC(C)N=CC(C)(C)COC(=O)CCCCCCCCCCC

Key result

Type:

log Pow

Partition coefficient:

13.67

Temp.:

25 °C

Remarks on result:

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

TYPE	NUM	LOGKOW FRAGMENT DESCRIPTION	COEFF	VALUE
Frag	14	-CH3   [aliphatic carbon]	0.5473	7.6622
Frag	30	-CH2-  [aliphatic carbon]	0.4911	14.7330
Frag	10	-CH    [aliphatic carbon]	0.3614	3.6140
Frag	7	-O-    [oxygen, aliphatic attach]	-1.2566	-8.7962
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
NOTE		An estimated coefficient (**) used

 

Log Kow  = 13.6742

Conclusions:

Using KOWWIN v1.68 the logPow of the test item was calculated to be 13.67 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 13.67 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 5

Endpoint:

partition coefficient

Type of information:

(Q)SAR

Adequacy of study:

supporting study

Study period:

2020-10-08

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: 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: CCCCCCCCCCCC(=O)OCC(C)(C)C=NC(C)COCC(C)OCC(C)N=CC(C)(C)COC(=O)CCCCCCC

Type:

log Pow

Partition coefficient:

12.96

Temp.:

25 °C

Remarks on result:

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

TYPE	NUM	LOGKOW FRAGMENT DESCRIPTION	COEFF	VALUE
Frag	9	-CH3   [aliphatic carbon]	0.5473	4.9257
Frag	25	-CH2-  [aliphatic carbon]	0.4911	12.2775
Frag	5	-CH    [aliphatic carbon]	0.3614	1.8070
Frag	2	-O-    [oxygen, aliphatic attach]	-1.2566	-2.5132
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
NOTE		An estimated coefficient (**) used

Log Kow  = 12.9582

Conclusions:

Using KOWWIN v1.68 the logPow of the test item was calculated to be 12.96 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 12.96 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

Because of rapid hydrolysis of SIKA Hardener LJ upon contact with water the partition coefficient was calculated by KOWWIN v1.68 for different oligomers. As a worst case assumption the highest log Pow value of 13.6742 is used as key value for chemical safety assessment.

Key value for chemical safety assessment

Log Kow (Log Pow):

13.674

at the temperature of:

20 °C

Additional information

In accordance with column 2 in REACH Annex VII, the experimental determination of the partition coefficient is technically not feasible due to rapid hydrolysis of Sika Härter LJ upon contact with water. Therefore, the partition coefficient was calculated using KOWWIN v1.68 as part of EPISuite v4.11 from US Environmental Protection Agency. The log Pow values obtained for the smallest (n=1) and largest ( n=6) oligomer resulting in a Log Pow of 12.9582 (n=1) and 13.6742 (n=6), respectively. The two structures cover the whole range of possible compounds. As a worst case assumption the highest log Pow value of 13.6742 is used as key value for chemical safety assessment.

 

Other information: data on the partition coefficient octanol/water of the hydrolysis product 2,2-Dimethyl-3-lauroyloxy-propanal (CAS 102985-93-3)

Experimental and in silico data on the partition coefficient (n-octanol/water) of the hydrolysis product 2,2-dimethyl-3-oxopropyl dodecanoate CAS 102985-93-3 are available. The substance 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 the test item was determined using high performance liquid chromatography. Retention times of components of the test item 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 the test item for peak 1, retention time: 12.56 minutes and peak 2, retention time: 13.53 miutes are 7.20 and 7.41, respectively. Further, the estimation of the log Pow of Aldehyde L was performed using the US EPA EPIWIN logKow (version 1.67) program. For CAS 102985-93-3, a log Pow of 5.6479 was estimated.