Cobalt, [29H,31H-phthalocyaninato(2-)-N29,N30,N31,N32]-, sulfonated, sodium salts

Partition coefficient

Administrative data

Endpoint:

partition coefficient

Type of information:

(Q)SAR

Adequacy of study:

key study

Study period:

2018

Reliability:

2 (reliable with restrictions)

Rationale for reliability incl. deficiencies:

results derived from a valid (Q)SAR model, but not (completely) falling into its applicability domain, with adequate and reliable documentation / justification

Justification for type of information:

1. SOFTWARE
Episuite platform (version 4.11)

2. MODEL (incl. version number)
KOWWIN version 1.68

3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
SMILES notations and chemical names as input for the model (see annex I of the attached QPRF).

4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
See attached QPRF

5. APPLICABILITY DOMAIN
See attached QPRF

6. ADEQUACY OF THE RESULT
See attached QPRF

Cross-reference

Reason / purpose for cross-reference:

reference to same study

Data source

Reference

Reference Type:

other: QSAR Model

Title:

KOWWIN v1.68

Author:

U.S. Environmental Protection Agency

Year:

2012

Bibliographic source:

US EPA. [2012]. Estimation Programs Interface Suite™ for Microsoft® Windows, v 4.11. United States Environmental Protection Agency, Washington, DC, USA.

Materials and methods

Test guideline

Qualifier:

according to guideline

Guideline:

other: REACH Guidance on QSAR R.6

Deviations:

not applicable

Principles of method if other than guideline:

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:

calculation method (fragments)

Partition coefficient type:

octanol-water

Test material

Test material information

Constituent 1

Reference substance name:

Cobaltate(1-), [29H,31H-phthalocyanine-C-sulfonato(3-)- k4.N29,N30,N31,N32]-, sodium (1:1)

Cas Number:

52729-67-6

Molecular formula:

C32H15CoN8O3S

IUPAC Name:

Cobaltate(1-), [29H,31H-phthalocyanine-C-sulfonato(3-)- k4.N29,N30,N31,N32]-, sodium (1:1)

Constituent 2

Reference substance name:

Cobaltate(2-), [29H,31H-phthalocyanine-C,C-disulfonato(4-)-k4.N29,N30,N31,N32]-, sodium (1:2)

Cas Number:

61045-13-4

Molecular formula:

C32H14CoN8O6S2

IUPAC Name:

Cobaltate(2-), [29H,31H-phthalocyanine-C,C-disulfonato(4-)-k4.N29,N30,N31,N32]-, sodium (1:2)

Constituent 3

Reference substance name:

Cobaltate(3-), [29H,31H-phthalocyanine-C,C,C-trisulfonato(5-)-k4.N29,N30,N31,N32]-, sodium (1:3)

Molecular formula:

C32H13CuN8O9S3

IUPAC Name:

Cobaltate(3-), [29H,31H-phthalocyanine-C,C,C-trisulfonato(5-)-k4.N29,N30,N31,N32]-, sodium (1:3)

Constituent 4

Reference substance name:

Cobaltate(4-), [29H,31H-phthalocyanine-C,C,C,C-tetrasulfonato(6-)-k4.N29,N30,N31,N32]-, sodium (1:4)

Molecular formula:

C32H12CoN8O12S4

IUPAC Name:

Cobaltate(4-), [29H,31H-phthalocyanine-C,C,C,C-tetrasulfonato(6-)-k4.N29,N30,N31,N32]-, sodium (1:4)

Results and discussion

Partition coefficient

Key result

Type:

log Pow

Partition coefficient:

ca. -3.49

Temp.:

25 °C

Remarks on result:

other: pH not specified

Any other information on results incl. tables

The KOWWIN model was used to predict the octanol/water partition coefficients of the main constituents of the substance.

Full details are provided in the QPRF attached.

The Low Kow was predicted as follows:

Substance Name	Estimated Log Kow
Constituent N°1	-0.98
Constituent N°2	-2.72
Constituent N°3	-4.46
Constituent N°4	-6.20

(see full results in the QPRF report).

Applicant's summary and conclusion

Conclusions:

The Log Kow of the test item is estimated to be of -3.49.

Executive summary:

The Log Kow of the test item, considering the contribution of the constituents according to there distribution, is estimated to be of -3.89 at 25°C, using the QSAR prediction of the Estimation Programm Interface EPI-Suite v.4.11.