[No public or meaningful name is available]

Partition coefficient

Link to relevant study record(s)

Reference

Endpoint:

partition coefficient

Type of information:

(Q)SAR

Adequacy of study:

key study

Study period:

09 March 2023

Reliability:

1 (reliable without restriction)

Justification for type of information:

1. SOFTWARE
OPERA

2. MODEL (incl. version number)
OPERA v2.9

3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
[Na+].[Na+].CCCCCCCCCCOC1OC(COCC(O)COC(=O)CC(O)(CC([O-])=O)C([O-])=O)C(O)C(O)C1O
[Na+].[Na+].CCCCCCCCCCCCOC1OC(COCC(O)COC(=O)CC(O)(CC([O-])=O)C([O-])=O)C(O)C(O)C1O
[Na+].[Na+].CCCCCCCCCCCCCCOC1OC(COCC(O)COC(=O)CC(O)(CC([O-])=O)C([O-])=O)C(O)C(O)C1O
[Na+].[Na+].CCCCCCCCCCCCCCCCOC1OC(COCC(O)COC(=O)CC(O)(CC([O-])=O)C([O-])=O)C(O)C(O)C1O

4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
please refer to attached QMRF

5. APPLICABILITY DOMAIN
please refer to attached QPRF

Principles of method if other than guideline:

- Software tool(s) used including version: Opera v2.9
- Model(s) used: OPERA-model for OPERA-model for Octanol-water partition coefficient
- Model description: see field 'Justification for non-standard information', 'Attached justification'
- Justification of QSAR prediction: see field 'Justification for type of information', 'Attached justification'

GLP compliance:

no

Type of method:

other: estimated by calculation

Partition coefficient type:

octanol-water

Specific details on test material used for the study:

Monoglycosides are the predominant species. Disodium C10, C12, C14 and C16 alkyl mono-glycosides were studied.

Key result

Type:

log Pow

Partition coefficient:

>= 1.04 - <= 2.01

Temp.:

25 °C

pH:

>= 6 - <= 8

Conclusions:

The Log Kow ranged from 1.04 (Disodium C12 alkyl mono-glycoside hydroxypropyl citrate) to 2.01 (Disodium C16 alkyl mono-glycoside hydroxypropyl citrate).

Executive summary:

The Log Kow was modelled using OPERA v2.9 and ranged from 1.04 (Disodium C12 alkyl mono-glycoside hydroxypropyl citrate) to 2.01 (Disodium C16 alkyl mono-glycoside hydroxypropyl citrate).

Description of key information

The Log Kow was modelled using OPERA v2.9 and ranged from 1.04 (Disodium C12 alkyl mono-glycoside hydroxypropyl citrate) to 2.01 (Disodium C16 alkyl mono-glycoside hydroxypropyl citrate).

Key value for chemical safety assessment

Log Kow (Log Pow):

2.01

Additional information

Due to the fact that the substance is a UVCB surfactant, for which none of the experimental methods is well suited to measure the log Kow, the key value for chemical safety assessment is derived using QSAR. An overview of the experimental methods and their limitations for this substance:

HPLC method:

-Not suitable for surfactants and for switterionic substances

Flask method:

-Not suitable for surface active substances

-Not suitable for substances with many constituents

-Quantitative determination of the substance concentration in water and octanol is not possible

Calculation method:

-Not suitable as calculations are not possible for all constituents

-Not suitable for substances with many constituents, leading to a broad range with limited use

-Not suitable for salts

-Unreliable as it was shown that different calculation methods gave different results

Slow stirring method:

-Not suitable for substances with many constituents

-Quantitative determination of the substance concentration in water and octanol is not possible

Estimation method:

-Technically not possible to determine a reliable estimate of the log Kow for this UVCB. The substance is highly soluble in water but is viscous and starts to gel at higher concentrations making a reliable estimate difficult to determine.