Trisodium 1-amino-4-[[3-[[4-chloro-6-[(3-sulphonatophenyl)amino]-1,3,5-triazin-2-yl]amino]-2,4,6-trimethyl-5-sulphonatophenyl]amino]-9,10-dihydro-9,10-dioxoanthracene-2-sulphonate

Partition coefficient

Link to relevant study record(s)

Reference

Reference 1

Endpoint:

partition coefficient

Type of information:

read-across from supporting substance (structural analogue or surrogate)

Adequacy of study:

key study

Reliability:

2 (reliable with restrictions)

Rationale for reliability incl. deficiencies:

guideline study with acceptable restrictions

Justification for type of information:

REPORTING FORMAT FOR THE ANALOGUE APPROACH

1. HYPOTHESIS FOR THE ANALOGUE APPROACH
This read-across is based on the hypothesis that the source and the target substance have very similar physicochemical and (eco)toxicological properties because their chemical structures are nearly identical. An analogue approach has thus been employed. The target substance is the meta-isomer of the dye Reactive Blue 049, where the sulphonate group is bound at the meta-position of the aminobenzene moiety. The source chemical is the reaction mass of both the meta-isomer and the para-isomer of Reactive Blue 049.
The presence of sulphonate groups make both dyes highly water soluble and therefore less critical for human health and environmental issues. Based on their chemical similarity, similar properties are expected in both humans and the environment.

2. SOURCE AND TARGET CHEMICAL(S)
Source: Reactive Blue 49 meta/para (CAS# 72214-18-7 / EC# 276-481-8)
Target: Reactive Blue 49 meta (CAS# 72927-99-2 / EC# 277-040-2)

3. ANALOGUE APPROACH JUSTIFICATION
see attachment under 4.2 Melting point / freezing point

Reason / purpose for cross-reference:

read-across source

Key result

Type:

log Pow

Partition coefficient:

-3.88

Temp.:

20 °C

Remarks on result:

other: pH not stated

Conclusions:

The partition coefficient n-octanol/water of the test item at 20 °C, from the individual solubilities in water and n-octanol, was determined to be: log Pow = -3.88

Executive summary:

The partition coefficent n-octanol/water of the test item at 20 °C, from the individual solubilities in water and n-octanol, was determined to:

log Pow = -3.88

Reference 2

Endpoint:

partition coefficient

Type of information:

experimental study

Adequacy of study:

key study

Study period:

2014

Reliability:

2 (reliable with restrictions)

Rationale for reliability incl. deficiencies:

guideline study without detailed documentation

Qualifier:

according to guideline

Guideline:

OECD Guideline 107 (Partition Coefficient (n-octanol / water), Shake Flask Method)

Deviations:

no

Principles of method if other than guideline:

None

GLP compliance:

no

Type of method:

shake-flask method to: flask method

Partition coefficient type:

octanol-water

Analytical method:

high-performance liquid chromatography

Type:

log Pow

Partition coefficient:

-3.88

Temp.:

20 °C

Remarks on result:

other: pH not known

Details on results:

None

None

Conclusions:

The partition coefficient n-octanol/water of the test item at 20 °C, from the individual solubilities in water and n-octanol, was determined to:
log Pow = -3.88

Executive summary:

The partition coefficent n-octanol/water of the test item at 20 °C, from the individual solubilities in water and n-octanol, was determined to:

log Pow = -3.88

Description of key information

The partition coefficient n-octanol/water of the test item at 20 °C was determined to log Pow = -3.88 based on the individual solubility in water and n-octanol.

Key value for chemical safety assessment

Log Kow (Log Pow):

-3.88

at the temperature of:

20 °C

Additional information

The partition coefficient n-octanol/water of the source substance at 20 °C was determined to be log Pow = -3.88 based the individual solubility in water and n-octanol. The structurally related target substance will have a similar negative/low log Pow value.