Alcohols, C10-16, ethoxylated, sulfosuccinates, disodium salts

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:

05-Dec-2017 to 05-Dec-2018

Reliability:

2 (reliable with restrictions)

Rationale for reliability incl. deficiencies:

guideline study with acceptable restrictions

Qualifier:

according to guideline

Guideline:

OECD Guideline 107 (Partition Coefficient (n-octanol / water), Shake Flask Method)

Qualifier:

according to guideline

Guideline:

EU Method A.8 (Partition Coefficient - Shake Flask Method)

GLP compliance:

yes (incl. QA statement)

Remarks:

LANDESANSTALT FÜR UMWELT, MESSUNGEN UND NATURSCHUTZ BADEN-WÜRTTEMBERG

Type of method:

estimation method (solubility ratio)

Partition coefficient type:

octanol-water

Analytical method:

other: visual assessment

Type:

log Pow

Remarks on result:

not determinable

Remarks:

As the solubility in both test media was found to be < 10.2 mg/L an estimation of the partition coefficient is not possible.

The results are presented in Table 1, Table 2 and Table 3.

 

Table 1: n-octanol solubility preliminary test 1

Test Item [mg]	total volume of n-octanol [mL]	time of shaking [min]	remarks
101.2	0.1	10	Test item is not dissolved, solid residue
	0.5	10	Test item is not dissolved, solid residue
	1.0	10	Test item is not dissolved, solid residue
	2.0	10	Test item is not dissolved, solid residue
	10.0	10	Test item is not dissolved, solid residue < 10 g/L

 

 Table 2: n-octanol solubility preliminary test 2

Test Item [mg]	total volume of n-octanol [mL]	time of shaking [min]	remarks
99.1	100	10	Test item is not dissolved, solid residue
	100	1440	Test item is not dissolved, solid residue
	100	2760	Test item is not dissolved, solid residue
	100	11400	Test item is not dissolved, solid residue, < 1 g/L

 

Table 3: n-octanol solubility preliminary test 3

Test Item [mg]	total volume of n-octanol [mL]	time of shaking [min]	remarks
10.0	10	10	Test item is not dissolved, solid residue
	15	10	Test item is not dissolved, solid residue
	20	10	Test item is not dissolved, solid residue
	100	10	Test item is not dissolved, solid residue
	200	10	Test item is not dissolved, solid residue
	300	10	Test item is not dissolved, solid residue
	500	10	Test item is not dissolved, solid residue
	1000	10	Test item is not dissolved, solid residue
	1000	4005	Test item is not dissolved, solid residue, < 10 mg/L

 

The water solubility of the test item as determined in study S17-06706 and is shown in Table 4.

 

Table 4: Solubility in ultra-pure water

Test Item [mg]	total volume of ultra- pure water [mL]	time of shaking [min]	remarks	Approx.solubiliy [mg/L]
10.2	100	10	Test item is not dissolved	-
	200	10	Test item is not dissolved	-
	500	10	Test item is not dissolved	-
	1000	10	Test item is not dissolved	-
	1000	1440	Test item is not dissolved	-
	1000	7200	Test item is not dissolved	<10.2

 

Estimated log Pow

The partition coefficient is defined as the ratio between the solubility in n-octanol and the water solubility. The water solubility of the test item was determined in study S17-06706 to be < 10.2 mg/L at ambient temperature.

P_estimate  = C_n-octanol / C_water

As the solubility in both test media is found to be < 10.2 mg/l an estimation of the partition coefficient is not possible.

 

Conclusion

The solubility in n-octanol of [TRADE NAME] (Alcohols, C10-16, ethoxylated, sulfosuccinates, disodium salts) was determined at ambient temperature under atmospheric pressure. The result is given in the following table.

 

Solubility of [TRADE NAME] (Alcohols, C10-16, ethoxylated, sulfosuccinates, disodium salts) in n-octanol at 19.8 °C

Temperature [0 °C]	19.8
Solubility [mg/L]	<10

 

The determined water solubility from S17-06706 is given in the following table.

Solubility of [TRADE NAME] (Alcohols, C10-16, ethoxylated, sulfosuccinates, disodium salts) in ultra­ pure water at ambient temperature

Temperature [°C]	ambient
Solubility [mg/L]	< 10.2

 

As the solubility in both test media was found to be < 10.2 mg/L an estimation of the partition coefficient is not possible.

 

Reference 2

Endpoint:

partition coefficient

Type of information:

(Q)SAR

Adequacy of study:

weight of evidence

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 Estimation Programs Interface Suite™ for Microsoft® Windows v 4.11. US EPA, United States Environmental Protection Agency, Washington, DC, USA.

2. MODEL (incl. version number)
KOWWIN v1.68

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.

Reason / purpose for cross-reference:

reference to other study

Qualifier:

according to guideline

Guideline:

other: REACH Guidance on QSARs R.6

Principles of method if other than guideline:

- Software tool(s) used including version: EPI Suite v4.11
- Model(s) used: KOWWIN v1.68
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:

2.68

Remarks on result:

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

Type:

log Pow

Partition coefficient:

6.17

Remarks on result:

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

SMILES string used for calculation: CCCCCCCCCCOCCOCCOCCOC(=O)CC(S(=O)(=O)O)C(=O)O

  

TYPE	NUM	LOG KOW FRAGMENT DESCRIPTION	COEFF	VALUE
Frag	1	-CH3 [aliphatic carbon]	0.5473	0.5473
Frag	16	-CH2- [aliphatic carbon]	0.4911	7.8576
Frag	1	-CH [aliphatic carbon]	0.3614	0.3614
Frag	3	-O- [oxygen, aliphatic attach]	-1.2566	-3.7698
Frag	1	-COOH [acid, aliphatic attach]	-0.6895	-0.6895
Frag	1	-C(=O)O [ester, aliphatic attach]	-0.9505	-0.9505
Frag	1	-SO2-OH [sulphonic], [coef*(1+0.3*(NUM-1))]	-3.1580	-3.1580
Factor	1	-CO-C-SO2-aliphatic structure correction	2.2500**	2.2500
Const		Equation Constant		0.2290
**		An estimate coefficient (**) used

Log Kow = 2.6775

 SMILES string used for calculation: CCCCCCCCCCCCCCCCOCCOC(=O)CC(S(=O)(=O)O)C(=O)O

TYPE	NUM	LOG KOW FRAGMENT DESCRIPTION	COEFF	VALUE
Frag	1	-CH3 [aliphatic carbon]	0.5473	0.5473
Frag	16	-CH2- [aliphatic carbon]	0.4911	8.8398
Frag	1	-CH [aliphatic carbon]	0.3614	0.3614
Frag	3	-O- [oxygen, aliphatic attach]	-1.2566	-1.2566
Frag	1	-COOH [acid, aliphatic attach]	-0.6895	-0.6895
Frag	1	-C(=O)O [ester, aliphatic attach]	-0.9505	-0.9505
Frag	1	-SO2-OH [sulphonic], [coef*(1+0.3*(NUM-1))]	-3.1580	-3.1580
Factor	1	-CO-C-SO2-aliphatic structure correction	2.2500**	2.2500
Const		Equation Constant		0.2290
**		An estimate coefficient (**) used

Log Kow = 6.1729

Description of key information

Log Kow: 2.68 to 6.17 (QSAR, KOWWIN v1.68)

Log D ranges (derived from pKa, SPARC v4.6):

-1.707 to +1.480 at pH 4;

-4.079 to –0.882 at pH 7

-4.159 to -0.961 at pH 9

Additional information

A range of Log Kow values (2.68 to 6.17) was obtained for the test substance using an appropriate calculation method. In a supporting study (experimental) the solubility in both test media was found to be < 10.2 mg/L so an estimation of the partition coefficient was not possible.