[29H,31H-phthalocyaninato-N29,N30,N31,N32]cobalt

Partition coefficient

Administrative data

Endpoint:

partition coefficient

Type of information:

calculation (if not (Q)SAR)

Adequacy of study:

key study

Reliability:

2 (reliable with restrictions)

Justification for type of information:

QSAR was attempted but failed (see details).
A calculation based on ratio of solubilities in octanol and water is provided.

Data source

Reference

Reference Type:

other company data

Title:

Unnamed

Year:

2017

Materials and methods

Test guideline

Qualifier:

no guideline followed

Principles of method if other than guideline:

1) QSAR attempts (failed): The registrant has contacted 3 independent service providers to produce a QSAR estimation of log Kow of this substance.
The request included following information aimed to alter on the applicability domain:
- Name : cobalt phthalocyanine
- CAS number : 3317-67-7
- EC number : 222-267-7
- water solubility : < 0.1 mg/L
- organometallic Complex
- analytical methods sensitivity issues if experimental log Kow study: this was confirmed on closely related substance CAS 147-14-8

2) Log Kow calculation as the ratio of solubilities in n-octanol (<5 µg/L in decanol at room temperature, see Iuclid endpoint 4.9) and water (< 63 µg/L at 24°C), in accordance with ECHA Guidance R7a.

GLP compliance:

no

Type of method:

other: ratio of solubilities

Partition coefficient type:

octanol-water

Test material

Test material information

Constituent 1

Reference substance name:

[29H,31H-phthalocyaninato-N29,N30,N31,N32]cobalt

EC Number:

222-012-7

EC Name:

[29H,31H-phthalocyaninato-N29,N30,N31,N32]cobalt

Cas Number:

3317-67-7

Molecular formula:

C32H16N8Co

IUPAC Name:

[29H,31H-phthalocyaninato-N29,N30,N31,N32]cobalt

Results and discussion

Partition coefficient

Key result

Type:

log Pow

Partition coefficient:

>= -1.1

Remarks on result:

other: ratio of solubilities at room temperature to 24°C, pH unknown

Any other information on results incl. tables

1) QSAR attempts:

• Answer from Kreatis: "After performing several feasibility checks, I confirm that none of the QSAR models we have access to can deal with this substance. Considering the complexity of the structure, it is not very surprising that it was considered outside the applicability domain of all those models".
• Answer from Envigo: “We checked the structure and some QSARs and came to the conclusion that the predictions are inconclusive [...] In conclusion, the risk of a failure of the QSARs is high.“
• Answer from ERM: "looking at this in the QSAR Toolbox, unfortunately due to the nature of the substance and the way in which the QSAR Toolbox operates I do not believe that a robust prediction, fulfilling  ECHAs requirements could be made, at least not by any methodology that I am familiar with."

2) Ratio of solubilities:

Log Kow >= log (5/63) >= -1.1

However this value is of limited scientific relevance as the substance is highly insoluble in both organics and water, and the solubility in water is an upper value limited by analytical method sensitivity.

Applicant's summary and conclusion

Conclusions:

QSAR predictions are not feasible for this substance.
The ratio of solubilities in n-octanol (<5 µg/L in decanol) and water (<< 100 µg/L) enable to conclude that log Kow is >= -1.1.
However this value is of limited scientific relevance as the substance is highly insoluble in both organics and water, and the solubility in water is an upper value limited by analytical method sensitivity.