Registration Dossier

Data platform availability banner - registered substances factsheets

Please be aware that this old REACH registration data factsheet is no longer maintained; it remains frozen as of 19th May 2023.

The new ECHA CHEM database has been released by ECHA, and it now contains all REACH registration data. There are more details on the transition of ECHA's published data to ECHA CHEM here.

Diss Factsheets

Physical & Chemical properties

Partition coefficient

Currently viewing:

Administrative data

Link to relevant study record(s)

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 database
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 Dipotassium 4,4'-bis[6-anilino-4-[bis(2-hydroxyethyl)amino-1,3,5-triazin-2-yl]amino]stilbene-2,2'-disulphonate.
GLP compliance:
not specified
Type of method:
calculation method (fragments)
Partition coefficient type:
octanol-water
Specific details on test material used for the study:
- Name of test material: Dipotassium 4,4'-bis[6-anilino-4-[bis(2-hydroxyethyl)amino-1,3,5-triazin-2-yl]amino]stilbene-2,2'-disulphonate
- Molecular formula: C40H44N12O10S2.2K
- Molecular weight: 993.174 g/mol
- Smiles notation: [K+].[K+].C(=C\c1c(cc(cc1)Nc1nc(nc(n1)N(CCO)CCO)Nc1ccccc1)S(=O)(=O)[O-])\c1c(cc(cc1)Nc1nc(nc(n1)N(CCO)CCO)Nc1ccccc1)S(=O)(=O)[O-]
- InChl: 1S/C40H44N12O10S2.2K/c53-21-17-51(18-22-54)39-47-35(41-29-7-3-1-4-8-29)45-37(49-39)43-31-15-13-27(33(25-31)63(57,58)59)11-12-28-14-16-32(26-34(28)64(60,61)62)44-38-46-36(42-30-9-5-2-6-10-30)48-40(50-38)52(19-23-55)20-24-56;;/h1-16,25-26,53-56H,17-24H2,(H,57,58,59)(H,60,61,62)(H2,41,43,45,47,49)(H2,42,44,46,48,50);;/q;2*+1/p-2/b12-11+;;
- Substance type: Organic
- Physical state: Solid
Key result
Type:
log Pow
Partition coefficient:
0.954
Temp.:
25 °C
Remarks on result:
other: Other details not known
Details on results:
The LogPow of the test chemical Dipotassium 4,4'-bis[6-anilino-4-[bis(2-hydroxyethyl)amino-1,3,5-triazin-2-yl]amino]stilbene-2,2'-disulphonate was estimated to be 0.9539.

KOWWIN Program (v1.68) Results:

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

Log Kow(version 1.68 estimate): 0.95

SMILES : KOS(=O)(=O)c2c(ccc(c2)Nc3nc(nc(n3)NC4=CC=CCC4)N(CCO)CCO)C=Cc5c(cc(cc5

)Nc6nc(nc(n6)N(CCO)CCO)Nc1ccccc1)S(=O)(=O)OK

CHEM :

MOL FOR: C40 H44 N12 O10 S2 K2

MOL WT : 995.19

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

TYPE | NUM | LOGKOW FRAGMENT DESCRIPTION | COEFF | VALUE

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

Frag | 10 | -CH2- [aliphatic carbon] | 0.4911 | 4.9110

Frag | 6 | =CH- or =C< [olefinc carbon] | 0.3836 | 2.3016

Frag | 4 | -OH [hydroxy, aliphatic attach] |-1.4086 | -5.6344

Frag | 24 | Aromatic Carbon | 0.2940 | 7.0560

Frag | 6 | Aromatic Nitrogen |-0.7324 | -4.3944

Frag | 3 | -N [aliphatic N, one aromatic attach] |-0.9170 | -2.7510

Frag | 3 | -N- [aliphatic N, two aromatic attach] |-0.4657 | -1.3971

Frag | 2 | -SO2-O [sulfonate, aromatic attach] |-0.3650 | -0.7300

Factor| 1 | Multi-alcohol correction | 0.4064 | 0.4064

Factor| 2 | sym-Triazine ring correction | 0.8856 | 1.7712

Factor| 6 | Amino triazine/pyrazine/pyrimidine correc.| 0.8566 | 5.1396

Factor| 2 | S-O-{Na,K,Li} [coef*(1+0.3*(NUM-1))] |-4.5800 | -5.9540

Const | | Equation Constant | | 0.2290

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

Log Kow = 0.9539

Conclusions:
The partition coefficient value of the substance Dipotassium 4,4'-bis[6-anilino-4-[bis(2-hydroxyethyl)amino-1,3,5-triazin-2-yl]amino]stilbene-2,2'-disulphonate was estimated to be 0.9539.
Executive summary:

KOWWIN V1.68 was used to estimate the octanol water partition coefficient of the test substance Dipotassium 4,4'-bis[6 -anilino-4 -[bis(2 -hydroxyethyl)amino-1,3,5 -triazin-2 -yl]amino]stilbene-2,2'-disulphonate (CAS no. 71230 -67 -6). The partition coefficient (log Pow) value of the substance Dipotassium 4,4'-bis[6 -anilino-4 -[bis(2 -hydroxyethyl)amino-1,3,5 -triazin-2 -yl]amino]stilbene-2,2'-disulphonate was estimated to be 0.9539. Based on the estimated value, the substance Dipotassium 4,4'-bis[6 -anilino-4 -[bis(2 -hydroxyethyl)amino-1,3,5 -triazin-2 -yl]amino]stilbene-2,2'-disulphonate can be considered to be hydrophilic in nature.

Description of key information

Based on the available data from modeling database using the KOWWIN V1.68 program, the partition coefficient (log Pow) value of the substanceDipotassium 4,4'-bis[6 -anilino-4 -[bis(2 -hydroxyethyl)amino-1,3,5 -triazin-2 -yl]amino]stilbene-2,2'-disulphonate was estimated to be 0.9539. On the basis of this estimated value, the substance Dipotassium 4,4'-bis[6 -anilino-4 -[bis(2 -hydroxyethyl)amino-1,3,5 -triazin-2 -yl]amino]stilbene-2,2'-disulphonate can be considered to be hydrophilic in nature.

Key value for chemical safety assessment

Log Kow (Log Pow):
0.954
at the temperature of:
25 °C

Additional information

Based on the available data from modeling database using the KOWWIN V1.68 program, the partition coefficient (log Pow) value of the substanceDipotassium 4,4'-bis[6 -anilino-4 -[bis(2 -hydroxyethyl)amino-1,3,5 -triazin-2 -yl]amino]stilbene-2,2'-disulphonate was estimated to be 0.9539. On the basis of this estimated value, the substance Dipotassium 4,4'-bis[6 -anilino-4 -[bis(2 -hydroxyethyl)amino-1,3,5 -triazin-2 -yl]amino]stilbene-2,2'-disulphonate can be considered to be hydrophilic in nature.