Decanoic acid, mixed diesters with octanoic acid and propylene glycol

Partition coefficient

Link to relevant study record(s)

Reference

Reference 1

Endpoint:

partition coefficient

Type of information:

experimental study

Adequacy of study:

supporting study

Study period:

09 Jun 2011

Reliability:

2 (reliable with restrictions)

Rationale for reliability incl. deficiencies:

test procedure in accordance with national standard methods with acceptable restrictions

Qualifier:

according to guideline

Guideline:

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

Deviations:

no

GLP compliance:

no

Type of method:

HPLC method

Partition coefficient type:

octanol-water

Analytical method:

high-performance liquid chromatography

Type:

log Pow

Partition coefficient:

> 8

Temp.:

22 °C

pH:

6

Calibration:

Substances	log Pow	retention time[min]	log k
acetophenone	1.7	0.938	-0.481
phenyl benzoate	3.6	1.281	-0.088
diphenyl ether	4.2	1.411	0.001
dibenzyl	4.8	1.690	0.145
fluoranthene	5.1	1.832	0.204
triphenylamine	5.7	2.309	0.357

Correlation log k and Pow:

Slope: 4.85

Axis intercept: 4.07

Correlation coefficient: 0.998

Measurement:

	Component 1	Component 2	Component 3
Retention time [min]	5.037	8.429	13.845
Peak areas [%]	50	41	9
log k	0.788	1.040	1.270
log Pow	7.89	9.11	10.23

Component 1 = C8/8 diester

Component 2 = C8/10 diester

Component 3 = C10/10 diester

Calculation: The log Pow values of components 1 - 3 are determined by HPLC. The average log Pow value is calculated from the individual ones by weighting them by the percentage area distribution in the HPLC chromatogram.

log Pow (average): 8.60

Conclusions:

The measured log Pow of Decanoic acid, mixed diesters with octanoic acid and propylene glycol was determined to be > 8 at 20 °C and a pH of 6.

Executive summary:

The log Pow of the test substance Decanoic acid, mixed diesters with octanoic acid and propylene glycol was determined according to OECD Guideline for Testing of Chemicals No. 117 "Partition Coefficient (n-octanol/water), High Performance Liquid Chromatography (HPLC) Method", adopted 13 April 2004.

The log Pow was determined to be > 8 at 22 °C and a pH of 6. As reference substances were used: acetophenone, phenyl benzoate, diphenyl ether, dibenzyl, fluoranthene and triphenylamine with the respective log Pow: 1.7, 3.6, 4.2, 4.8, 5.1 and 5.7. The calibration showed a correlation coefficient of 0.998.

Reference 2

Endpoint:

partition coefficient

Type of information:

experimental study

Adequacy of study:

key study

Study period:

Jul 2011

Reliability:

2 (reliable with restrictions)

Rationale for reliability incl. deficiencies:

other: Certificate of Analysis

Qualifier:

according to guideline

Guideline:

OECD Guideline 123 (Partition Coefficient (1-Octanol / Water), Slow-Stirring Method)

GLP compliance:

no

Type of method:

slow-stirring method

Partition coefficient type:

octanol-water

Analytical method:

not specified

Type:

log Pow

Partition coefficient:

5.21

Remarks on result:

other: No information given on temperature and pH

Reference 3

Endpoint:

partition coefficient

Type of information:

(Q)SAR

Adequacy of study:

supporting study

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:

1. SOFTWARE
EPI Suite v4.11 (June 2017) Estimation Programs Interface Suite™ for Microsoft® Windows v 4.11 (June 2017). US EPA, United States Environmental Protection Agency, Washington, DC, USA.

2. MODEL (incl. version number)
KOWWIN v1.69

3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
See “Test material information”

4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
See attached information on the model provided by the developer. Further information on the OECD criteria as outlined by the applicant is provided below under "Any other information of materials and methods incl. tables"

5. APPLICABILITY DOMAIN
See attached information and information as provided in "Overall remarks, attachments" section.

6. ADEQUACY OF THE RESULT
See assessment of adequacy as outlined in the "Overall remarks, attachments" section.

Qualifier:

according to guideline

Guideline:

other: REACH Guidance on QSARs and grouping of chemicals (R.6)

Principles of method if other than guideline:

- Software tool(s) used including version: EPI Suite v4.11 (June 2017)
- Model(s) used: KOWWIN v1.69
The octanol-water partition coefficient of organic compounds is estimated starting from the chemical structure, which is divided into fragments (atom or larger functional groups). Coefficient values of each fragment or group are summed together to yield the log P estimate. For the complete method's description see field 'Any other information on materials and methods incl. tables'.
The datasets used for the model development (2447 molecules) and for the external validation (10946 molecules) are described in the field 'Any other information on materials and methods incl. tables'.
- Model description: see field 'Justification for type of information', 'Attached justification' and 'any other information on Material and methods'
- Justification of QSAR prediction: see field 'Justification for type of information', 'Attached justification' and 'overall remarks'

GLP compliance:

no

Type of method:

other: QSAR

Partition coefficient type:

octanol-water

Type:

log Pow

Partition coefficient:

8.68

Remarks on result:

other: QSAR result, no information on temperature and pH available.

TYPE	NUM	LOGKOW FRAGMENT DESCRIPTION	COEFF	VALUE
Frag	3	-CH3   [aliphatic carbon]	0.5473	1.6419
Frag	17	-CH2-  [aliphatic carbon]	0.4911	8.3487
Frag	1	-CH    [aliphatic carbon]	0.3614	0.3614
Frag	2	-C(=O)O [ester, aliphatic attach]	-0.9505	-1.901
Const		Equation Constant		0.229

Reference 4

Endpoint:

partition coefficient

Type of information:

(Q)SAR

Adequacy of study:

supporting study

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:

1. SOFTWARE
EPI Suite v4.11 (June 2017) Estimation Programs Interface Suite™ for Microsoft® Windows v 4.11 (June 2017). US EPA, United States Environmental Protection Agency, Washington, DC, USA.

2. MODEL (incl. version number)
KOWWIN v1.69

3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
See “Test material information”

4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
See attached information on the model provided by the developer. Further information on the OECD criteria as outlined by the applicant is provided below under "Any other information of materials and methods incl. tables"

5. APPLICABILITY DOMAIN
See attached information and information as provided in "Overall remarks, attachments" section.

6. ADEQUACY OF THE RESULT
See assessment of adequacy as outlined in the "Overall remarks, attachments" section.

Qualifier:

according to guideline

Guideline:

other: REACH Guidance on QSARs and grouping of chemicals (R.6)

Principles of method if other than guideline:

- Software tool(s) used including version: EPI Suite v4.11 (June 2017)
- Model(s) used: KOWWIN v1.69
The octanol-water partition coefficient of organic compounds is estimated starting from the chemical structure, which is divided into fragments (atom or larger functional groups). Coefficient values of each fragment or group are summed together to yield the log P estimate. For the complete method's description see field 'Any other information on materials and methods incl. tables'.
The datasets used for the model development (2447 molecules) and for the external validation (10946 molecules) are described in the field 'Any other information on materials and methods incl. tables'.
- Model description: see field 'Justification for type of information', 'Attached justification' and 'any other information on Material and methods'
- Justification of QSAR prediction: see field 'Justification for type of information', 'Attached justification' and 'overall remarks'

GLP compliance:

no

Type of method:

other: QSAR

Partition coefficient type:

octanol-water

Type:

log Pow

Partition coefficient:

6.72

Remarks on result:

other: QSAR result, no information on temperature and pH available.

TYPE	NUM	LOGKOW FRAGMENT DESCRIPTION	COEFF	VALUE
Frag	3	-CH3   [aliphatic carbon]	0.5473	1.6419
Frag	13	-CH2-  [aliphatic carbon]	0.4911	6.3843
Frag	1	-CH    [aliphatic carbon]	0.3614	0.3614
Frag	2	-C(=O)O [ester, aliphatic attach]	-0.9505	-1.901
Const		Equation Constant		0.229

Description of key information

log Pow = 5.21

Additional information

The log Pow of the substance decanoic acid, mixed diesters with octanoic acid and propylene glycol (CAS 68583-51-7) was determined according to OECD Method 123 (slow-stirring method). The log Pow (6.72 -8.68) determined by QSAR (KOWWIN calculation for the single components is higher as well as another determination according to OECD Method 117 with HPLC (log Pow > 8).