Sodium 3-sulphonatopropyl acrylate

Partition coefficient

Administrative data

Endpoint:

partition coefficient

Type of information:

(Q)SAR

Adequacy of study:

key 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 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.

Data source

Reference

Title:

EPI Suite Version 4.11

Year:

2012

Bibliographic source:

Kowwin Model version 1.68

Materials and methods

Test guideline

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

Test material

Test material information

Constituent 1

Reference substance name:

Sodium 3-sulphonatopropyl acrylate

EC Number:

239-806-4

EC Name:

Sodium 3-sulphonatopropyl acrylate

Cas Number:

15717-25-6

Molecular formula:

C6H9O5S.Na

IUPAC Name:

sodium 3-(prop-2-enoyloxy)propane-1-sulfonate

Results and discussion

Partition coefficient

Key result

Type:

log Pow

Partition coefficient:

-3.65

Remarks on result:

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

Any other information on results incl. tables

TYPE	NUM	LOGKOW FRAGMENT DESCRIPTION	COEFF	VALUE
Frag	3	-CH2- [aliphatic carbon]	0.4911	1.4733
Frag	1	=CH2 [olefinic carbon]	0.5184	0.5184
Frag	1	=CH- or =C< [olefinc carbon]	0.3836	0.3836
Frag	1	-C(=O)O [ester, aliphatic attach]	-0.9505	-0.9505
Frag	1	-SO2-O [sulfonate, aliph att]	-0.7250	-0.7250
Factor	1	S-O-{Na,K,Li} [coef*(1+0.3*(NUM-1))]	-4.5800	-4.5800
Const		Equation Constant		0.2290