Disodium C-isodecyl sulphonatosuccinate

Partition coefficient

Administrative data

Endpoint:

partition coefficient

Type of information:

(Q)SAR

Adequacy of study:

key study

Study period:

December 18, 2013 - July 17, 2014

Reliability:

2 (reliable with restrictions)

Rationale for reliability incl. deficiencies:

other: No specific guideline was followed. The log Pow was calculated from its structure using the commonly accepted Episuite KOWWIN program. The deatails of the calculation are provided in the study report.

Justification for type of information:

QSAR prediction: migrated from IUCLID 5.6

Data source

Reference

Reference 1

Reference Type:

other: software program

Title:

Unnamed

Year:

2012

Reference 2

Reference Type:

study report

Title:

Unnamed

Year:

2014

Report date:

2014

Materials and methods

Test guideline

Qualifier:

no guideline followed

Principles of method if other than guideline:

Both the OECD 117 HPLC method and the OECD 107 Shake Flask method are not applicable to surface active substances. The substance was determined to be surface active (see 4.10). Therefore the log Pow was calculated from its chemical structure.

The KOWWIN program and estimation methodology were developed at Syracuse Research Corporation.

In a "fragment constant" method, a structure is divided into fragments (atom or larger functional groups) and coefficient values of each fragment or group are summed together to yield the log P estimate. KOWWIN’s methodology is known as an Atom/Fragment Contribution (AFC) method. Coefficients for individual fragments and groups were derived by multiple regression of 2447 reliably measured log P values.

KOWWIN’s "reductionist" fragment constant methodology (i.e. derivation via multiple regression) differs from the "constructionist" fragment constant methodology of Hansch and Leo (1979) that is available in the CLOGP Program (Daylight, 1995). See the Meylan and Howard (1995) journal article for a more complete description of KOWWIN’s methodology.

The KOWWIN training and validation datasets can be downloaded from the Internet at:
http://esc.syrres.com/interkow/KowwinData.htm

References:
Hansch, C and Leo, A.J. 1979. Substituent Constants for Correlation Analysis in Chemistry and Biology; Wiley: New York, 1979.
Daylight. 1995. CLOGP Program. Daylight Chemical Information Systems. Von Karman Ave., Irvine, CA 92715. (web-site as of March 2008: http://www.daylight.com/)
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:

other: "fragment constant" methodology (EPISUITE program KOWWIN, version 1.68)

Partition coefficient type:

octanol-water

Test material

Test material information

Constituent 1

Reference substance name:

Disodium C-isodecyl sulphonatosuccinate

EC Number:

253-452-8

EC Name:

Disodium C-isodecyl sulphonatosuccinate

Cas Number:

37294-49-8

Molecular formula:

C14H26O7S.2Na

IUPAC Name:

disodium 4-[(2-methylnonyl)oxy]-4-oxo-3-sulfonatobutanoate

Details on test material:

Name of test material: Disodium Isodecyl Sulfosuccinate

Results and discussion

Partition coefficient

Type:

log Pow

Partition coefficient:

-2.53

Temp.:

25 °C

Remarks on result:

other: no pH data

Any other information on results incl. tables

KOWWIN Program (v1.68) Results:

===============================

 

Log Kow(version 1.68 estimate): -2.53

 

SMILES : S(=O)(=O)(O([Na]))C(C(=O)O([Na]))CC(=O)OCCCCCCCC(C)C

CHEM  : Butanedioic acid, sulfo-, c-isodecyl ester, disodium salt

MOL FOR: C14 H24 O7 S1 Na2

MOL WT : 382.38

-------+-----+--------------------------------------------+---------+--------

TYPE | NUM |       LOGKOW FRAGMENT DESCRIPTION         | COEFF  |  VALUE

-------+-----+--------------------------------------------+---------+--------

Frag  | 2  | -CH3   [aliphatic carbon]                | 0.5473  | 1.0946

Frag  | 8  | -CH2-  [aliphatic carbon]                | 0.4911  | 3.9288

Frag  | 2  | -CH    [aliphatic carbon]                | 0.3614  | 0.7228

Frag  | 2  | -C(=O)O [ester, aliphatic attach]        |-0.9505  | -1.9010

Frag  | 1  | -SO2-O [sulfonate, aliph att]             |-0.7250  | -0.7250

Factor| 1 | C(=O)-O-{Na,K,Li}  [coef*(1+0.5*(NUM-1))] |-3.5500  | -3.5500

Factor| 1 | S-O-{Na,K,Li}  [coef*(1+0.3*(NUM-1))]    |-4.5800  | -4.5800

Factor| 1 | -CO-C-SO2-aliphatic structure correction | 2.2500**| 2.2500

Const |    | Equation Constant                         |         | 0.2290

-------+-----+--------------------------------------------+---------+--------

NOTE |    | An estimated coefficient (**) used                 |

-------+-----+--------------------------------------------+---------+--------

Log Kow  = -2.5308

 

Applicant's summary and conclusion

Conclusions:

The log Pow of the substance at 25°C is calculated to be -2.53 using the software program KOWWIN (version 1.68), part of EPI Suite v.4.11.