Disodium 2-[[5-carbamoyl-1-ethyl-1,6-dihydro-2-hydroxy-4-methyl-6-oxo-3-pyridyl]azo]-4-[[4-chloro-6-[[3-[[2-(sulphonatooxy)ethyl]sulphonyl]phenyl]amino]-1,3,5-triazin-2-yl]amino]benzenesulphonate

Partition coefficient

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 predictive model developed by US EPA.

Qualifier:

no guideline available

Principles of method if other than guideline:

KOWWIN V1.68 was used to estimate the octanol-water partition coefficient of the test substance disodium 2-[(5-carbamoyl-1-ethyl-2-hydroxy-4- methyl-6-oxo-1,6-dihydropyridin-3-yl)diazenyl]-4-({4-chloro-6-[(3-{[2-(sulfonatooxy)ethyl]sulfonyl} phenyl)amino]-1,3 ,5-triazin-2-yl} amino)benzene sulfo nate.

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: Disodium 2-[[5-carbamoyl-1-ethyl-1,6-dihydro-2-hydroxy-4-methyl -6-oxo-3-pyridyl]azo]- 4-[[4-chloro-6-[[3-[[2- (sulphona tooxy)ethyl]sulphonyl]phenyl]amino]-1,3,5-triazin-2-yl]amino]benzenesulphonate.
- Molecular formula : C26H24ClN9Na2O12S3
- Molecular weight : 832.1576 g/mol
- Smiles notation: CCn1c(c(c(c(c1=O)C (=O)N)C)/N=N/c2cc(ccc2S(=O)(=O)[O-]) Nc3nc(nc(n3)Cl)Nc4cccc(c4)S(=O)(=O)CCOS(=O) (=O)[O-])O. [Na+].[Na+]
- Substance type: Organic

Key result

Type:

log Pow

Partition coefficient:

-3.197

Temp.:

25 °C

Remarks on result:

other: the substance is hydrophilic

Details on results:

The LogPow of the test chemical disodium 2-[(5-carbamoyl-1-ethyl-2-hydroxy-4-methyl-6-oxo-1,6-dihydropyridin-3-yl) diazenyl]-4-({4-chloro-6 -[(3 -{[2-(sulfonatooxy)ethyl]sulfonyl}phenyl)amino]- 1,3,5- triazin-2-yl}amino)benzenesulfonate was estimated to be -3.1973 at 25 degC.

KOWWIN Program (v1.68) Results:

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

Log Kow(version 1.68 estimate): -3.20

SMILES : CCN1C(=C(C(=C(C1(=O))C(=O)N)C)N=Nc2cc(ccc2S(=O)(=O)O([Na]))Nc3nc(nc(n

3)CL)Nc4cccc(c4)S(=O)(=O)CCOS(=O)(=O)O([Na]))O

CHEM :

MOL FOR: C26 H24 CL1 N9 O12 S3 Na2

MOL WT : 832.15

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

TYPE | NUM | LOGKOW FRAGMENT DESCRIPTION | COEFF | VALUE

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

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

Frag | 3 | -CH2- [aliphatic carbon] | 0.4911 | 1.4733

Frag | 4 | =CH- or =C< [olefinc carbon] | 0.3836 | 1.5344

Frag | 1 | -O- [oxygen, aliphatic attach] |-1.2566 | -1.2566

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

Frag | 1 | -N< [aliphatic attach] |-1.8323 | -1.8323

Frag | 15 | Aromatic Carbon | 0.2940 | 4.4100

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

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

Frag | 2 | -C(=O)N [aliphatic attach] |-0.5236 | -1.0472

Frag | 1 | -SO2- [aromatic attach] |-1.9775 | -1.9775

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

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

Frag | 1 | -OH [alcohol, olefinic attach] |-0.8855 | -0.8855

Frag | 1 | -SO2-O [sulfonate, aromatic attach] |-0.3650 | -0.3650

Frag | 1 | -O-SO2-O- [sulfate, linear] | 1.3500 | 1.3500

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

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

Factor| 1 | C-(C(=O)-)-C(=O)N structure correction | 0.9755 | 0.9755

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

Const | | Equation Constant | | 0.2290

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

Log Kow = -3.1973

Conclusions:

The estimated logPOW of the test substance disodium 2-[(5-carbamoyl-1-ethyl-2-hydroxy -4-methyl-6-oxo-1,6-dihydropyridin- 3-yl)diazenyl]-4 -({4- chloro-6-[(3-{[2-(sulfonatooxy)ethyl]sulfonyl} phenyl)amino]-1,3,5-triazin-2-yl}amino)benzenesulfonate was -3.1973 at 25 degC.

Executive summary:

KOWWIN V1.68 was used to estimate the octanol-water partition coefficient of the test substance disodium 2 -[(5 -carbamoyl-1 -ethyl-2 -hydroxy-4 -methyl-6 -oxo-1,6 -dihydropyridin-3 -yl)diazenyl]-4 -({4 -chloro-6 -[(3 -{[2 -(sulfonatooxy)ethyl]sulfonyl}phenyl)amino]-1,3,5 -triazin-2 -yl}amino)benzenesulfonate (CAS no. 84000 -63 -5). The estimated logPOW of the test substance disodium 2 -[(5 -carbamoyl-1 -ethyl-2 -hydroxy-4 -methyl-6 -oxo-1,6 -dihydropyridin-3 -yl)diazenyl]-4 -({4 -chloro-6 -[(3 -{[2 -(sulfonatooxy)ethyl]sulfonyl}phenyl)amino]-1,3,5 -triazin-2 -yl}amino)benzenesulfonate was -3.1973 at 25 degC. This value indicates that the substance is hydrophilic in nature.

Description of key information

Based on the available data from modeling database EPI suite using the KOWWIN V1.68 programme, the estimated logPOW of the test substance disodium 2 -[(5 -carbamoyl-1 -ethyl-2 -hydroxy-4 -methyl-6 -oxo-1,6 -dihydropyridin-3 -yl)diazenyl]-4 -({4 -chloro-6 -[(3 -{[2 -(sulfonatooxy)ethyl]sulfonyl}phenyl)amino]-1,3,5 -triazin-2 -yl}amino)benzenesulfonate was -3.1973 at 25 degC.

Key value for chemical safety assessment

Log Kow (Log Pow):

-3.197

at the temperature of:

25 °C

Additional information

KOWWIN V1.68 was used to estimate the octanol-water partition coefficient of the test substance disodium 2 -[(5 -carbamoyl-1 -ethyl-2 -hydroxy-4 -methyl-6 -oxo-1,6 -dihydropyridin-3 -yl)diazenyl]-4 -({4 -chloro-6 -[(3 -{[2 -(sulfonatooxy)ethyl]sulfonyl}phenyl)amino]-1,3,5 -triazin-2 -yl}amino)benzenesulfonate (CAS no. 84000 -63 -5). The estimated logPOW of the test substance disodium 2 -[(5 -carbamoyl-1 -ethyl-2 -hydroxy-4 -methyl-6 -oxo-1,6 -dihydropyridin-3 -yl)diazenyl]-4 -({4 -chloro-6 -[(3 -{[2 -(sulfonatooxy)ethyl]sulfonyl}phenyl)amino]-1,3,5 -triazin-2 -yl}amino)benzenesulfonate was -3.1973 at 25 degC.This value indicates that the substance is hydrophilic in nature.