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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.
Reference:
Composition 0
Composition 0
Qualifier:
according to
Guideline:
other: as mentioned below
Principles of method if other than guideline:
KOWWIN V1.68 was used to estimate the octanol water partition coefficient of the test substance 7-[(E)-2-{4-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]-2-(carbamoylamino)phenyl}diazen-1-yl]naphthalene-1,3,6-trisulfonic acid (CAS no. 35642-64-9).
GLP compliance:
not specified
Type of method:
other: estimated
Partition coefficient type:
octanol-water
Test material information:
Composition 1
Specific details on test material used for the study:
- Name (IUPAC): 7-[(E)-2-{4-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]-2-(carbamoylamino)phenyl}diazen-1-yl]naphthalene-1,3,6-trisulfonic acid
- Molecular formula: C20H16ClN9O10S3
- Molecular weight: 674.0504 g/mol
- Smiles notation: S(=O)(=O)(c1c(/N=N/c2c(NC(=O)N)cc(Nc3nc(nc(n3)Cl)N)cc2)cc2c(S(=O)(=O)O)cc(S(=O)(=O)O)cc2c1)O
- InChl: 1S/C20H16ClN9O10S3/c21-17-26-18(22)28-20(27-17)24-9-1-2-12(13(5-9)25-19(23)31)29-30-14-7-11-8(4-16(14)43(38,39)40)3-10(41(32,33)34)6-15(11)42(35,36)37/h1-7H,(H3,23,25,31)(H,32,33,34)(H,35,36,37)(H,38,39,40)(H3,22,24,26,27,28)/b30-29+
- Substance type: Organic
- Physical state: Solid
Key result
Type:
log Pow
Partition coefficient:
-0.66
Temp.:
25 °C
Remarks on result:
other: other details not available
Details on results:
The LogPow of the test chemical 7-[(E)-2-{4-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]-2-(carbamoylamino)phenyl}diazen-1-yl]naphthalene-1,3,6-trisulfonic acid was estimated to be -0.66.

KOWWIN Program (v1.68) Results:

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

Log Kow(version 1.68 estimate): -0.66

SMILES : S(=O)(=O)(c1c(N=Nc4c(NC(=O)N)cc(Nc3nc(nc(n3)CL)N)cc4)cc2c(S(=O)(=O)O)

cc(S(=O)(=O)O)cc2c1)O

CHEM :

MOL FOR: C20 H16 CL1 N9 O10 S3

MOL WT : 674.04

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

TYPE | NUM | LOGKOW FRAGMENT DESCRIPTION | COEFF | VALUE

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

Frag | 1 | -NH2 [aliphatic attach] |-1.4148 | -1.4148

Frag | 19 | Aromatic Carbon | 0.2940 | 5.5860

Frag | 3 | Aromatic Nitrogen |-0.7324 | -2.1972

Frag | 1 | -CL [chlorine, aromatic attach] | 0.6445 | 0.6445

Frag | 2 | -N [aliphatic N, one aromatic attach] |-0.9170 | -1.8340

Frag | 3 | -SO2-OH [sulfonic], [coef*(1+0.3*(NUM-1))]|-3.1580 | -5.0528

Frag | 1 | -NC(=O)N- [urea] | 1.0453 | 1.0453

Frag | 1 | -N- [aliphatic N, two aromatic attach] |-0.4657 | -0.4657

Frag | 1 | -N=N- [Azo] | 0.3541 | 0.3541

Factor| 1 | sym-Triazine ring correction | 0.8856 | 0.8856

Factor| 2 | Amino triazine/pyrazine/pyrimidine correc.| 0.8566 | 1.7132

Factor| 1 | Ring reaction -> amino-type ortho to Azo | 0.4000 | 0.4000

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

Const | | Equation Constant | | 0.2290

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

Log Kow = -0.6568

Conclusions:
The partition coefficient value of the substance 7-[(E)-2-{4-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]-2-(carbamoylamino)phenyl}diazen-1-yl]naphthalene-1,3,6-trisulfonic acid was estimated to be -0.66.
Executive summary:

KOWWIN V1.68 was used to estimate the octanol water partition coefficient of the test substance 7 -[(E)-2 -{4 -[(4 -amino-6 -chloro-1,3,5 -triazin-2 -yl)amino]-2 -(carbamoyl amino)phenyl}diazen-1 -yl]naphthalene-1,3,6 -trisulfonic acid (CAS no. 35642 -64 -9). The partition coefficient (log Pow) value of the substance 7-[(E)-2-{4-[(4-amino-6- chloro-1,3,5-triazin-2-yl)amino]-2-(carbamoylamino)phenyl}diazen-1-yl]naphthalene-1,3,6-trisulfonic acid was estimated to be -0.66. Based on the estimated value, the test substance 7-[(E)-2-{4-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]-2-(carbamoylamino)phenyl}diazen-1-yl]naphthalene-1,3,6-trisulfonic acid can be considered to be hydrophillic 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 7 -[(E)-2 -{4 -[(4 -amino-6 -chloro-1,3,5 -triazin-2 -yl)amino]-2 -(carbamoylamino)phenyl}diazen-1 -yl]naphthalene-1,3,6 -trisulfonic acid was estimated to be -0.66. Thus, on the basis of logPow value, chemical 7 -[(E)-2 -{4 -[(4 -amino-6 -chloro-1,3,5 -triazin-2 -yl)amino]-2 -(carbamoylamino)phenyl}diazen-1 -yl]naphthalene-1,3,6 -trisulfonic acid can be considered to be hydrophilic in nature.

Key value for chemical safety assessment

Log Kow (Log Pow):
-0.66
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 7 -[(E)-2 -{4 -[(4 -amino-6 -chloro-1,3,5 -triazin-2 -yl)amino]-2 -(carbamoylamino)phenyl}diazen-1 -yl]naphthalene-1,3,6 -trisulfonic acid was estimated to be -0.66. Thus, on the basis of logPow value, chemical 7 -[(E)-2 -{4 -[(4 -amino-6 -chloro-1,3,5 -triazin-2 -yl)amino]-2 -(carbamoylamino)phenyl}diazen-1 -yl]naphthalene-1,3,6 -trisulfonic acid can be considered to be hydrophilic in nature.