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Partition coefficient

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Reference
Endpoint:
partition coefficient
Type of information:
calculation (if not (Q)SAR)
Adequacy of study:
key study
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
accepted calculation method
Justification for type of information:
Data is from modelling databases
Qualifier:
according to guideline
Guideline:
other: estimated data
Principles of method if other than guideline:
KOWWIN V1.68 was used to estimate the octanol water partition coefficient of the test substance 1,4-bis[(2-methylphenyl)amino]anthraquinone.
GLP compliance:
not specified
Type of method:
calculation method (fragments)
Partition coefficient type:
octanol-water
Key result
Type:
log Pow
Partition coefficient:
8.686
Temp.:
25 °C
Remarks on result:
other: Other details not known
Details on results:
The LogPow of the test chemical 1,4-bis[(2-methylphenyl)amino]anthraquinone was estimated to be 8.69.

KOWWIN Program (v1.68) Results:

===============================

Log Kow(version 1.68 estimate): 8.69

SMILES : O=C(c(c(C(=O)c1c(Nc(c(ccc2)C)c2)ccc3Nc(c(ccc4)C)c4)ccc5)c5)c13

CHEM : 9,10-Anthracenedione, 1,4-bis (2-methylphenyl)amino -

MOL FOR: C28 H22 N2 O2

MOL WT : 418.50

-------+-----+--------------------------------------------+---------+--------

TYPE | NUM | LOGKOW FRAGMENT DESCRIPTION | COEFF | VALUE

-------+-----+--------------------------------------------+---------+--------

Frag | 2 | -CH3 [aliphatic carbon] | 0.5473 | 1.0946

Frag | 24 | Aromatic Carbon | 0.2940 | 7.0560

Frag | 2 | -N- [aliphatic N, two aromatic attach] |-0.4657 | -0.9314

Frag | 2 | -C(=O)- [two aromatic attach, in ring] |-0.2063 | -0.4126

Factor| 2 | Ring rx -> amino / cyclic C(=O)->aromatic | 1.1000 | 2.2000

Factor| 1 | Ring rx -> -NH & -NH (phenyl,non-ortho) |-0.5500 | -0.5500

Const | | Equation Constant | | 0.2290

-------+-----+--------------------------------------------+---------+--------

Log Kow = 8.6856

Conclusions:
The partition coefficient value of the substance 1,4-bis[(2-methylphenyl)amino]anthraquinone was estimated to be 8.69.
Executive summary:

KOWWIN V1.68 was used to estimate the octanol water partition coefficient of the test substance 1,4-bis[(2-methylphenyl)amino]anthraquinone (CAS no. 6737 -68 -4). The partition coefficient (log Pow) value of the substance 1,4-bis[(2-methylphenyl)amino]anthraquinone was estimated to be 8.69. Based on the estimated value, the test substance 1,4 -bis[(2 -methylphenyl)amino] anthraquinone can be considered to be hydrophobic in nature.

Description of key information

Based on the available data from modeling databases using the KOWWIN V1.68 programme, octanol water partition coefficient (log Pow) value of the test substance 1,4 -bis[(2 -methylphenyl)amino]anthraquinone was estimated to be 8.69. Thus, on the basis of logPow value, chemical 1,4-bis[(2-methylphenyl)amino]anthraquinone can be considered to be hydrophobic in nature.

Key value for chemical safety assessment

Log Kow (Log Pow):
8.69
at the temperature of:
25 °C

Additional information

Based on the available data from modeling databases using the KOWWIN V1.68 programme, octanol water partition coefficient (log Pow) value of the test substance 1,4 -bis[(2 -methylphenyl)amino]anthraquinone was estimated to be 8.69. Thus, on the basis of logPow value, chemical 1,4-bis[(2-methylphenyl)amino]anthraquinone can be considered to be hydrophobic in nature.

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