Reaction mass of 5-[{4-[Benzyl(methyl)amino]phenyl}diazenyl]-1,4-dimethyl-4H-1,2,4-triazol-1-ium bromide and 3-[{4-[Benzyl(methyl)amino]phenyl}diazenyl]-1,4-dimethyl-4H-1,2,4-triazol-1-ium bromide

Partition coefficient

Link to relevant study record(s)

Reference

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 (Q)SAR model, with limited documentation / justification, but validity of model and reliability of prediction considered adequate based on a generally acknowledged source

Justification for type of information:

1. SOFTWARE : EPISUITES v 4.10

2. MODEL (incl. version number) : KOWWIN v 1.68 from

3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL : CN1C=NN(Br)(C)C1N=Nc2ccc(cc2)N(C)Cc3ccccc3

4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
The scientific validity of the model has discussed in the document "QSAR Prediction Reporting Format (QPRF): Partition Coefficient". The document is attached in the section 13.


5. APPLICABILITY DOMAIN
The applicability domain is based on the maximum number of instances of that a fragment can be used in a chemical and molecular weight. The minimum and maximum values for molecular weight are the following:

Training Set Molecular Weights:
Minimum MW: 18.02
Maximum MW: 719.92
Average MW: 199.98

Validation Molecular Weights:
Minimum MW: 27.03
Maximum MW: 991.15
Average MW: 258.98

Currently there is no universally accepted definition of model domain. However, users may wish to consider the possibility that log P estimates are less accurate for compounds outside the MW range of the training set compounds, and/or that have more instances of a given fragment than the maximum for all training set compounds. It is also possible that a compound may have a functional group(s) or other structural features not represented in the training set, and for which no fragment coefficient was developed. These points should be taken into consideration when interpreting model results.

6. ADEQUACY OF THE RESULT
The n-octanol water partition coefficient was estimated to be -1.4333 (Log Kow), which is considered to be adequate for the risk assessment purposes.

Principles of method if other than guideline:

Partition coefficient estimated using principles of QSAR for which Kowwin v 1.68 was used.

GLP compliance:

no

Partition coefficient type:

octanol-water

Key result

Type:

log Pow

Partition coefficient:

-1.43

Remarks on result:

other: Estimated using Kowwin v 1.68

Conclusions:

The partition coefficient (Log Kow) of Basic Red 046 Bromide was estimated to be -1.43 using Kowwin v 1.68.

Executive summary:

The partition coefficient (Log Kow) of Basic Red 046 Bromide was estimated to be -1.43 using Kowwin v 1.68.

Description of key information

Partition coefficient (Log Kow) of Basic Red 046 Bromide was estimated to be -1.43 using Kowwin v 1.68.

Key value for chemical safety assessment

Log Kow (Log Pow):

-1.43