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EC number: 253-452-8 | CAS number: 37294-49-8
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
Referenceopen allclose all
- Reference Type:
- other: software program
- Title:
- Unnamed
- Year:
- 2 012
- Reference Type:
- study report
- Title:
- Unnamed
- Year:
- 2 014
- 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
- 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
Constituent 1
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.
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