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EC number: 303-153-4 | CAS number: 94158-80-2
Water solubility
Administrative data
Link to relevant study record(s)
- Endpoint:
- water solubility
- Type of information:
- calculation (if not (Q)SAR)
- Adequacy of study:
- key study
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- other: data from EPISUITE
- Qualifier:
- according to guideline
- Guideline:
- other: modelling database
- Principles of method if other than guideline:
- Estimation of water solubility of test substance using the EPI Suite WATERNT Program (v1.01).
- GLP compliance:
- not specified
- Water solubility:
- 172.1 mg/L
- Temp.:
- 25 °C
- Remarks on result:
- other: Details of pH not known.
- Conclusions:
- Interpretation of results (migrated information): moderately soluble (100-1000 mg/L)
Based on the QSAR prediction done using the EPI Suite WATERNT Program (v1.01), the solubility of test substance in water was estimated to be 172.1 mg/l. - Executive summary:
The water solubility of test substance 1,3,6-Naphthalenetrisulfonic acid, 7-((2-((aminocarbonyl)amino)-4-((4-chloro-6-((4-(ethenylsulfonyl)phenyl)amino)-1,3,5-triazin-2-yl)amino)phenyl)azo)-, sodium salt
was estimated using the EPI Suite WATERNT Program (v1.01).
Based on the QSAR prediction done using the EPI Suite WATERNT Program (v1.01), the solubility of test substance in water was estimated to be 172.1 mg/l. Thus, based on this value, the substance was considered to be moderately soluble in water.
Reference
SMILES : C=CS(=O)(=O)c1ccc(cc1)Nc2nc(CL)nc(n2)Nc3cc(NC(=O)N)c(cc3)N=Nc4cc5c(S(
=O)(=O)O)cc(S(=O)(=O)O)cc5cc4S(=O)(=O)O([Na])
CHEM : 1,3,6-Naphthalenetrisulfonic acid, 7-[[2-[(aminocarbonyl)amino]-4-[[4
-chloro-6-[[4-(ethenylsulfonyl)phenyl]amino]-1,3,5
MOL FOR: C28 H21 CL1 N9 O12 S4 Na1
MOL WT : 862.21
-------+-----+--------------------------------------------+----------+---------
TYPE | NUM | WATER SOLUBILITY FRAGMENT DESCRIPTION | COEFF | VALUE
-------+-----+--------------------------------------------+----------+---------
Frag | 1 | =CH2 [olefinic carbon] |-0.4789 | -0.4789
Frag | 1 | =CH- or =C< [olefinc carbon] |-0.3646 | -0.3646
Frag | 1 | -NH2 [aliphatic attach] | 1.9656 | 1.9656
Frag | 11 | Aromatic Carbon (C-H type) |-0.3359 | -3.6945
Frag | 1 | Aromatic Nitrogen [max count of 1 allowed]| 1.9255 | 1.9255
Frag | 1 | -CL [chlorine, aromatic attach] |-0.4878 | -0.4878
Frag | 1 | -N [aliphatic N, one aromatic attach] | 1.2749 | 1.2749
Frag | 14 | Aromatic Carbon (C-substituent type) |-0.5400 | -7.5594
Frag | 1 | -SO2- [aromatic attach] | 1.4306 | 1.4306
Frag | 1 | -NC(=O)N- [urea] |-2.6021 | -2.6021
Frag | 2 | -N- [aliphatic N, two aromatic attach] | 0.6988 | 1.3976
Frag | 1 | -N=N- [Azo] |-0.2651 | -0.2651
Frag | 1 | -SO2-O [sulfonate, aromatic attach] |-0.7177 | -0.7177
Frag | 2 | -SO2-OH [sulfonic], [coef*(1+0.3*(NUM-1))]| 3.8495 | 7.6990
Factor| 2 | Amino triazine/pyrazine/pyrimidine correc.|-1.4641 | -2.9282
Factor| 1 | Ring rx -> Halogen ortho to arom nitrogen|-0.5441 | -0.5441
Const | | Equation Constant | | 0.2492
-------+-----+--------------------------------------------+----------+---------
Log Water Sol (moles/L) at 25 dec C = -3.6998
Water Solubility (mg/L) at 25 dec C = 172.1
Description of key information
The water solubility of test substance1,3,6-Naphthalenetrisulfonic acid, 7-((2-((aminocarbonyl)amino)-4-((4-chloro-6-((4-(ethenylsulfonyl)phenyl)amino)-1,3,5-triazin-2-yl)amino)phenyl)azo)-, sodium salt
was estimated using the EPI Suite WATERNT Program (v1.01).
Based on the QSAR prediction done using the EPI Suite WATERNT Program (v1.01), the solubility of test substance in water was estimated to be 172.1 mg/l. Thus, based on this value, the substance was considered to be moderately soluble in water.
Key value for chemical safety assessment
- Water solubility:
- 172.1 mg/L
Additional information
The water solubility of test substance1,3,6-Naphthalenetrisulfonic acid, 7-((2-((aminocarbonyl)amino)-4-((4-chloro-6-((4-(ethenylsulfonyl)phenyl)amino)-1,3,5-triazin-2-yl)amino)phenyl)azo)-, sodium salt
was estimated using the EPI Suite WATERNT Program (v1.01).
Based on the QSAR prediction done using the EPI Suite WATERNT Program (v1.01), the solubility of test substance in water was estimated to be 172.1 mg/l. Thus, based on this value, the substance was considered to be moderately soluble in water.
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