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Physical & Chemical properties

Partition coefficient

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Endpoint:
partition coefficient
Type of information:
experimental study
Adequacy of study:
weight of evidence
Study period:
19 December 2018 to 21 February 2019
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
guideline study with acceptable restrictions
Qualifier:
according to guideline
Guideline:
OECD Guideline 117 (Partition Coefficient (n-octanol / water), HPLC Method)
Deviations:
yes
Remarks:
The HPLC method was used although the substance is surface active.
GLP compliance:
yes (incl. QA statement)
Remarks:
Date of Inspection: 21 August 2018 Date of Issue: 19 November 2018
Type of method:
HPLC method
Partition coefficient type:
octanol-water
Analytical method:
high-performance liquid chromatography
Key result
Type:
log Pow
Partition coefficient:
> 6.5
Temp.:
30 °C
pH:
ca. 7

Preliminary Estimate

The log10Pow was calculated to be 6.75

Definitive Test

Calibration

The retention times of the dead time and the retention times, capacity factors and log10Pow values for the reference standards are shown in the following Table:

Standard

Retention Time (min)

Capacity factor (k’)

Log10k’

Log10Pow

Injection 1

Injection 2

Mean

Thiourea (dead time)

1.448

1.453

1.450

-

-

-

Benzene

3.178

3.178

3.178

1.19

7.59 x 10-2

2.1

Toluene

4.383

4.388

4.385

2.02

0.306

2.7

Naphthalene

5.486

5.491

5.488

2.78

0.445

3.6

Phenanthrene

11.054

11.059

11.057

6.62

0.821

4.5

Triphenylamine

25.680

25.700

25.690

16.7

1.22

5.7

DDT

35.943

35.972

35.957

23.8

1.38

6.5

Partition coefficient of sample

The retention time, capacity factor and log10 Pow values determined for the sample are shown in the following table:

Injection

Retention Time (min)

Capacity Factor (k’)

Log10k’

Log10Pow

1

≥44.883

>23.8

>1.38

>6.5

2

≥44.879

>23.8

>1.38

>6.5

Mean log10 Pow: >6.5

Partition coefficient: >3.16E06

Conclusions:
The partition coefficient of the test item has been determined to be greater than 3.16E06, log10 Pow >6.5.
Executive summary:

Using the HPLC method, designed to be compatible with Method A.8 Partition Coefficient of Commission Regulation (EC) No 440/2008 of 30 May 2008 amd Method 117 of the OECD Guidelines for Testing of Chemicals, 13 April 2004, the partition coefficient of the test item has been determined to be greater than 3.16E06, log10 Pow >6.5. The substance is a surfactant, for which the HPLC method is not typically considered to be applicable, however the preliminary estimate for log10 Pow determined by KOWWIN indicated that the HPLC method would in theory be suitable to use. The preliminary estimate was in line with the result of the HPLC study.

Endpoint:
partition coefficient
Type of information:
(Q)SAR
Adequacy of study:
weight of evidence
Reliability:
3 (not reliable)
Rationale for reliability incl. deficiencies:
results derived from a valid (Q)SAR model, but not (completely) falling into its applicability domain, and documentation / justification is limited
Remarks:
Due to the surfactant nature of the test item, the test item does not completely fall within the applicability domain of the model but accuracy of the software was assessed for a number of chemical classes, compared to literature values and as such the software was considered valid for the estimation of individual components present in the test item. Documentation and justification for use of the model is considered sufficient.
Justification for type of information:
See QMRF and QPRF attached.
Guideline:
other: REACH Guidance on QSARs R.6
Principles of method if other than guideline:
Meylan, W.M. and P.H. Howard. 1995. Atom/fragment contribution method for estimating octanol- water partition coefficients. J. Pharm. Sci. 84: 83-92.
GLP compliance:
no
Type of method:
calculation method (fragments)
Partition coefficient type:
octanol-water
Specific details on test material used for the study:
The substance is a UVCB. In order to achieve a sufficiently representative result, two representative structures were used to make predictions for this constituent. The SMILES used for input in the model are as follows:
Constituent 1 representative name: Saturated even numbered fatty acids C8 to C14
Constituent 1a: O=C(CCCCCCC)O[C@H]1C(OC(CCCCCCCCC)=O)[C@H](O)[C@@H](COC(C)=O)O[C@H]1OC[C@]([H])(O)[C@]([H])(O)CO
Constituent 1b is presented in a separate IUCLID record.
Type:
log Pow
Partition coefficient:
4.1
Remarks on result:
other: QSAR predicted value

For this constituent, KOWWIN predicted that the test substance has a log Kow of 4.10.

Conclusions:
For this constituent, KOWWIN predicted that the test substance has a log Kow of 4.10.
Executive summary:

The KOWWIN model (EPI Suite) was used to predict the log Kow values of representative sub-constituents of the test item (a UVCB).

For this constituent, KOWWIN predicted that the test substance has a log Kow of 4.10.

Endpoint:
partition coefficient
Type of information:
(Q)SAR
Adequacy of study:
weight of evidence
Reliability:
3 (not reliable)
Rationale for reliability incl. deficiencies:
results derived from a valid (Q)SAR model, but not (completely) falling into its applicability domain, and documentation / justification is limited
Remarks:
Due to the surfactant nature of the test item, the test item does not completely fall within the applicability domain of the model but accuracy of the software was assessed for a number of chemical classes, compared to literature values and as such the software was considered valid for the estimation of individual components present in the test item. Documentation and justification for use of the model is considered sufficient.
Justification for type of information:
See QMRF and QPRF attached in the record for Constituent 1a.
Reason / purpose for cross-reference:
(Q)SAR model reporting (QMRF)
Remarks:
and (Q)SAR prediction reporting format
Guideline:
other: REACH Guidance on QSARs R.6
Principles of method if other than guideline:
Meylan, W.M. and P.H. Howard. 1995. Atom/fragment contribution method for estimating octanol- water partition coefficients. J. Pharm. Sci. 84: 83-92.
GLP compliance:
no
Type of method:
calculation method (fragments)
Partition coefficient type:
octanol-water
Specific details on test material used for the study:
The substance is a UVCB. In order to achieve a sufficiently representative result, two representative structures were used to make predictions for this constituent. The SMILES used for input in the model are as follows:
Constituent 1 representative name: Saturated even numbered fatty acids C8 to C14
Constituent 1b: O=C(CCCCCCC)O[C@H]1C(OC(CCCCCCCCCCCCC)=O)[C@H](O)[C@@H](COC(C)=O)O[C@H]1OC[C@]([H])(O)[C@]([H])(O)CO
Constituent 1a is presented in a separate IUCLID record.
Type:
log Pow
Partition coefficient:
6.07
Remarks on result:
other: QSAR predicted value

For this constituent, KOWWIN predicted that the test substance has a log Kow of 6.07.

Conclusions:
For this constituent, KOWWIN predicted that the test substance has a log Kow of 6.07.
Executive summary:

The KOWWIN model (EPI Suite) was used to predict the log Kow values of representative sub-constituents of the test item (a UVCB).

For this constituent, KOWWIN predicted that the test substance has a log Kow of 6.07.

Endpoint:
partition coefficient
Type of information:
(Q)SAR
Adequacy of study:
weight of evidence
Reliability:
3 (not reliable)
Rationale for reliability incl. deficiencies:
results derived from a valid (Q)SAR model, but not (completely) falling into its applicability domain, and documentation / justification is limited
Remarks:
Due to the surfactant nature of the test item, the test item does not completely fall within the applicability domain of the model but accuracy of the software was assessed for a number of chemical classes, compared to literature values and as such the software was considered valid for the estimation of individual components present in the test item. Documentation and justification for use of the model is considered sufficient.
Justification for type of information:
See QMRF and QPRF attached in the record for Constituent 1a.
Reason / purpose for cross-reference:
(Q)SAR model reporting (QMRF)
Remarks:
and (Q)SAR prediction reporting format
Guideline:
other: REACH Guidance on QSARs R.6
Principles of method if other than guideline:
Meylan, W.M. and P.H. Howard. 1995. Atom/fragment contribution method for estimating octanol- water partition coefficients. J. Pharm. Sci. 84: 83-92.
GLP compliance:
no
Type of method:
calculation method (fragments)
Partition coefficient type:
octanol-water
Specific details on test material used for the study:
The substance is a UVCB. The following representative structure was used to make the prediction for this constituent. The SMILES used for input in the model are as follows:
Constituent 2 representative name: Saturated odd and even numbered fatty acids C8 and C13:
O=C(CCCCCCC)O[C@H]1C(OC(CCCCCCCCCCCC)=O)[C@H](O)[C@@H](COC(C)=O)O[C@H]1OC[C@]([H])(O)[C@]([H])(O)CO
Type:
log Pow
Partition coefficient:
5.58
Remarks on result:
other: QSAR predicted value

For this constituent, KOWWIN predicted that the test substance has a log Kow of 5.58.

Conclusions:
For this constituent, KOWWIN predicted that the test substance has a log Kow of 5.58.
Executive summary:

The KOWWIN model (EPI Suite) was used to predict the log Kow values of representative sub-constituents of the test item (a UVCB).

For this constituent, KOWWIN predicted that the test substance has a log Kow of 5.58.

Endpoint:
partition coefficient
Type of information:
(Q)SAR
Adequacy of study:
weight of evidence
Reliability:
3 (not reliable)
Rationale for reliability incl. deficiencies:
results derived from a valid (Q)SAR model, but not (completely) falling into its applicability domain, and documentation / justification is limited
Remarks:
Due to the surfactant nature of the test item, the test item does not completely fall within the applicability domain of the model but accuracy of the software was assessed for a number of chemical classes, compared to literature values and as such the software was considered valid for the estimation of individual components present in the test item. Documentation and justification for use of the model is considered sufficient.
Justification for type of information:
See QMRF and QPRF attached in the record for Constituent 1a.
Reason / purpose for cross-reference:
(Q)SAR model reporting (QMRF)
Remarks:
and (Q)SAR prediction reporting format
Guideline:
other: REACH Guidance on QSARs R.6
Principles of method if other than guideline:
Meylan, W.M. and P.H. Howard. 1995. Atom/fragment contribution method for estimating octanol- water partition coefficients. J. Pharm. Sci. 84: 83-92.
GLP compliance:
no
Type of method:
calculation method (fragments)
Partition coefficient type:
octanol-water
Specific details on test material used for the study:
The substance is a UVCB. In order to achieve a sufficiently representative result, two representative structures were used to make predictions for this constituent. The SMILES used for input in the model are as follows:
Constituent 3 representative name: Unsaturated (1 double bond) even numbered fatty acids C8 to C14
Constituent 3a: O=C(CCCCCCC)O[C@H]1C(OC(CC/C=C/CCCCC)=O)[C@H](O)[C@@H](COC(C)=O)O[C@H]1OC[C@]([H])(O)[C@]([H])(O)CO
Constituent 3b is presented in a separate IUCID record.
Type:
log Pow
Partition coefficient:
3.89
Remarks on result:
other: QSAR predicted value

For this constituent, KOWWIN predicted that the test substance has a log Kow of 3.89.

Conclusions:
For this constituent, KOWWIN predicted that the test substance has a log Kow of 3.89.
Executive summary:

The KOWWIN model (EPI Suite) was used to predict the log Kow values of representative sub-constituents of the test item (a UVCB).

For this constituent, KOWWIN predicted that the test substance has a log Kow of 3.89.

Endpoint:
partition coefficient
Type of information:
(Q)SAR
Adequacy of study:
weight of evidence
Reliability:
3 (not reliable)
Rationale for reliability incl. deficiencies:
results derived from a valid (Q)SAR model, but not (completely) falling into its applicability domain, and documentation / justification is limited
Remarks:
Due to the surfactant nature of the test item, the test item does not completely fall within the applicability domain of the model but accuracy of the software was assessed for a number of chemical classes, compared to literature values and as such the software was considered valid for the estimation of individual components present in the test item. Documentation and justification for use of the model is considered sufficient.
Justification for type of information:
See QMRF and QPRF attached in the record for Constituent 1a.
Reason / purpose for cross-reference:
(Q)SAR model reporting (QMRF)
Remarks:
and (Q)SAR prediction reporting format
Guideline:
other: REACH Guidance on QSARs R.6
Principles of method if other than guideline:
Meylan, W.M. and P.H. Howard. 1995. Atom/fragment contribution method for estimating octanol- water partition coefficients. J. Pharm. Sci. 84: 83-92.
GLP compliance:
no
Type of method:
calculation method (fragments)
Partition coefficient type:
octanol-water
Specific details on test material used for the study:
The substance is a UVCB. In order to achieve a sufficiently representative result, two representative structures were used to make predictions for this constituent. The SMILES used for input in the model are as follows:
Constituent 3 representative name: Unsaturated (1 double bond) even numbered fatty acids C8 to C14
Constituent 3b: O=C(CCCCCCC)O[C@H]1C(OC(CCCC/C=C/CCCCCCC)=O)[C@H](O)[C@@H](COC(C)=O)O[C@H]1OC[C@]([H])(O)[C@]([H])(O)CO
Constituent 3a is presented in a separate IUCID record.
Type:
log Pow
Partition coefficient:
5.85
Remarks on result:
other: QSAR predicted value

For this constituent, KOWWIN predicted that the test substance has a log Kow of 5.85.

Conclusions:
For this constituent, KOWWIN predicted that the test substance has a log Kow of 5.85.
Executive summary:

The KOWWIN model (EPI Suite) was used to predict the log Kow values of representative sub-constituents of the test item (a UVCB).

For this constituent, KOWWIN predicted that the test substance has a log Kow of 5.85.

Endpoint:
partition coefficient
Type of information:
(Q)SAR
Adequacy of study:
weight of evidence
Reliability:
3 (not reliable)
Rationale for reliability incl. deficiencies:
results derived from a valid (Q)SAR model, but not (completely) falling into its applicability domain, and documentation / justification is limited
Remarks:
Due to the surfactant nature of the test item, the test item does not completely fall within the applicability domain of the model but accuracy of the software was assessed for a number of chemical classes, compared to literature values and as such the software was considered valid for the estimation of individual components present in the test item. Documentation and justification for use of the model is considered sufficient.
Justification for type of information:
See QMRF and QPRF attached in the record for Constituent 1a.
Reason / purpose for cross-reference:
(Q)SAR model reporting (QMRF)
Remarks:
and (Q)SAR prediction reporting format
Guideline:
other: REACH Guidance on QSARs R.6
Principles of method if other than guideline:
Meylan, W.M. and P.H. Howard. 1995. Atom/fragment contribution method for estimating octanol- water partition coefficients. J. Pharm. Sci. 84: 83-92.
GLP compliance:
no
Type of method:
calculation method (fragments)
Partition coefficient type:
octanol-water
Specific details on test material used for the study:
The substance is a UVCB. The following representative structure was used to make the prediction for this constituent. The SMILES used for input in the model are as follows:
Constituent 4 representative name: Unsaturated (1 double bond) odd and even numbered fatty acids C8 and C13:
O=C(CCCCCCC)O[C@H]1C(OC(CCCC/C=C/CCCCCC)=O)[C@H](O)[C@@H](COC(C)=O)O[C@H]1OC[C@]([H])(O)[C@]([H])(O)CO
Type:
log Pow
Partition coefficient:
5.36
Remarks on result:
other: QSAR predicted value

For this constituent, KOWWIN predicted that the test substance has a log Kow of 5.36.

Conclusions:
For this constituent, KOWWIN predicted that the test substance has a log Kow of 5.36.
Executive summary:

The KOWWIN model (EPI Suite) was used to predict the log Kow values of representative sub-constituents of the test item (a UVCB).

For this constituent, KOWWIN predicted that the test substance has a log Kow of 5.36.

Endpoint:
partition coefficient
Type of information:
(Q)SAR
Adequacy of study:
weight of evidence
Reliability:
3 (not reliable)
Rationale for reliability incl. deficiencies:
results derived from a valid (Q)SAR model, but not (completely) falling into its applicability domain, and documentation / justification is limited
Remarks:
Due to the surfactant nature of the test item, the test item does not completely fall within the applicability domain of the model but accuracy of the software was assessed for a number of chemical classes, compared to literature values and as such the software was considered valid for the estimation of individual components present in the test item. Documentation and justification for use of the model is considered sufficient.
Justification for type of information:
See QMRF and QPRF attached in the record for Constituent 1a.
Reason / purpose for cross-reference:
(Q)SAR model reporting (QMRF)
Remarks:
and (Q)SAR prediction reporting format
Guideline:
other: REACH Guidance on QSARs R.6
Principles of method if other than guideline:
Meylan, W.M. and P.H. Howard. 1995. Atom/fragment contribution method for estimating octanol- water partition coefficients. J. Pharm. Sci. 84: 83-92.
GLP compliance:
no
Type of method:
calculation method (fragments)
Partition coefficient type:
octanol-water
Specific details on test material used for the study:
The substance is a UVCB. The following representative structure was used to make the prediction for this constituent. The SMILES used for input in the model are as follows:
Constituent 5 representative name: Unsaturated (2 double bonds) even numbered fatty acids C8 to C14:
O=C(CCCCCCC)O[C@H]1C(OC(CCCC/C=C/CC/C=C/CCC)=O)[C@H](O)[C@@H](COC(C)=O)O[C@H]1OC[C@]([H])(O)[C@]([H])(O)CO
Type:
log Pow
Partition coefficient:
5.64
Remarks on result:
other: QSAR predicted value

For this constituent, KOWWIN predicted that the test substance has a log Kow of 5.64.

Conclusions:
For this constituent, KOWWIN predicted that the test substance has a log Kow of 5.64.
Executive summary:

The KOWWIN model (EPI Suite) was used to predict the log Kow values of representative sub-constituents of the test item (a UVCB).

For this constituent, KOWWIN predicted that the test substance has a log Kow of 5.64.

Endpoint:
partition coefficient
Type of information:
(Q)SAR
Adequacy of study:
weight of evidence
Reliability:
3 (not reliable)
Rationale for reliability incl. deficiencies:
results derived from a valid (Q)SAR model, but not (completely) falling into its applicability domain, and documentation / justification is limited
Remarks:
Due to the surfactant nature of the test item, the test item does not completely fall within the applicability domain of the model but accuracy of the software was assessed for a number of chemical classes, compared to literature values and as such the software was considered valid for the estimation of individual components present in the test item. Documentation and justification for use of the model is considered sufficient.
Justification for type of information:
See QMRF and QPRF attached in the record for Constituent 1a.
Reason / purpose for cross-reference:
(Q)SAR model reporting (QMRF)
Remarks:
and (Q)SAR prediction reporting format
Guideline:
other: REACH Guidance on QSARs R.6
Principles of method if other than guideline:
Meylan, W.M. and P.H. Howard. 1995. Atom/fragment contribution method for estimating octanol- water partition coefficients. J. Pharm. Sci. 84: 83-92.
GLP compliance:
no
Type of method:
calculation method (fragments)
Partition coefficient type:
octanol-water
Specific details on test material used for the study:
The substance is a UVCB. In order to achieve a sufficiently representative result, two representative structures were used to make predictions for this constituent. The SMILES used for input in the model are as follows:
Constituent 6 representative name: Mixed unsaturated, total carbon number C24 fatty acid side chains
Constituent 6a: O=C(CCCC)O[C@H]1C(OC(CCCCCCCC/C=C/CCCCCCCC)=O)[C@H](O)[C@@H](COC(C)=O)O[C@H]1OC[C@]([H])(O)[C@]([H])(O)CO
Constituent 6b is presented in a separate IUCLID record.
Type:
log Pow
Partition coefficient:
6.84
Remarks on result:
other: QSAR predicted value

For this constituent, KOWWIN predicted that the test substance has a log Kow of 6.84.

Conclusions:
For this constituent, KOWWIN predicted that the test substance has a log Kow of 6.84.
Executive summary:

The KOWWIN model (EPI Suite) was used to predict the log Kow values of representative sub-constituents of the test item (a UVCB).

For this constituent, KOWWIN predicted that the test substance has a log Kow of 6.84.

Endpoint:
partition coefficient
Type of information:
(Q)SAR
Adequacy of study:
weight of evidence
Reliability:
3 (not reliable)
Rationale for reliability incl. deficiencies:
results derived from a valid (Q)SAR model, but not (completely) falling into its applicability domain, and documentation / justification is limited
Remarks:
Due to the surfactant nature of the test item, the test item does not completely fall within the applicability domain of the model but accuracy of the software was assessed for a number of chemical classes, compared to literature values and as such the software was considered valid for the estimation of individual components present in the test item. Documentation and justification for use of the model is considered sufficient.
Justification for type of information:
See QMRF and QPRF attached in the record for Constituent 1a.
Reason / purpose for cross-reference:
(Q)SAR model reporting (QMRF)
Remarks:
and (Q)SAR prediction reporting format
Guideline:
other: REACH Guidance on QSARs R.6
Principles of method if other than guideline:
Meylan, W.M. and P.H. Howard. 1995. Atom/fragment contribution method for estimating octanol- water partition coefficients. J. Pharm. Sci. 84: 83-92.
GLP compliance:
no
Type of method:
calculation method (fragments)
Partition coefficient type:
octanol-water
Specific details on test material used for the study:
The substance is a UVCB. In order to achieve a sufficiently representative result, two representative structures were used to make predictions for this constituent. The SMILES used for input in the model are as follows:
Constituent 6 representative name: Mixed unsaturated, total carbon number C24 fatty acid side chains
Constituent 6b: O=C(CCCC/C=C/CCCCC)O[C@H]1C(OC(CCCC/C=C/CCCCC)=O)[C@H](O)[C@@H](COC(C)=O)O[C@H]1OC[C@@](O)([H])[C@@](O)([H])CO
Constituent 6a is presented in a separate IUCLID record.
Type:
log Pow
Partition coefficient:
6.62
Remarks on result:
other: QSAR predicted value

For this constituent, KOWWIN predicted that the test substance has a log Kow of 6.62.

Conclusions:
For this constituent, KOWWIN predicted that the test substance has a log Kow of 6.62.
Executive summary:

The KOWWIN model (EPI Suite) was used to predict the log Kow values of representative sub-constituents of the test item (a UVCB).

For this constituent, KOWWIN predicted that the test substance has a log Kow of 6.62.

Description of key information

Two approaches were taken to address this endpoint; a study and a QSAR, see below for full reasoning of concluded key information.

Key value for chemical safety assessment

Additional information

Using the HPLC method, designed to be compatible with Method A.8 Partition Coefficient of Commission Regulation (EC) No 440/2008 of 30 May 2008 amd Method 117 of the OECD Guidelines for Testing of Chemicals, 13 April 2004, the partition coefficient of the test item has been determined to be greater than 3.16E06, log10 Pow >6.5.

The substance is a surfactant, for which the HPLC method is not typically considered to be applicable. Estimation of Log10 Pow values were also obtained via the KOWWIN programme, US EPA. Although this QSAR method is again not typically considered to be applicable to surfactant substances, fragments present in the structure are present in the training set and all molecular weights fall within the molecular weight range of the training set compounds. The predicted log10 Pow values range between 3.89 and 6.84. Generally, higher log10 Pow values were obtained for longer fatty acid chain lengths. Taking into account both the experimental values and the QSAR results, it is considered that the determination of Log10 Pow values >6.5 is reasonable and would suggest that the majority of the substance is composed of constituents with the longer fatty acid chain lengths.