Registration Dossier
Registration Dossier
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EC number: 235-440-4 | CAS number: 12227-78-0
Water solubility
Administrative data
Link to relevant study record(s)
- Endpoint:
- water solubility
- Type of information:
- calculation (if not (Q)SAR)
- Remarks:
- Migrated phrase: estimated by calculation
- Adequacy of study:
- key study
- Reliability:
- 2 (reliable with restrictions)
- Qualifier:
- according to guideline
- Guideline:
- other: as below
- Principles of method if other than guideline:
- WATERNT (v1.01) Program Results of EPI suite
- GLP compliance:
- no
- Water solubility:
- 0 mg/L
- Temp.:
- 25 °C
- Remarks on result:
- other: Other details not available
- Details on results:
- Experimental Water Solubility Database Match:
Name : Erythrosine, phenolic
CAS Num : 015905-32-5
Exp WSol : 700 mg/L ( deg C)
Exp Ref : Green, FJ (1990)
SMILES : c42Oc5c(I)c(O)c(I)cc5C3(c4cc(I)c(O)c2I)OC(=O)c1ccccc31
CHEM : Spiro[isobenzofuran-1(3H),9'-[9H]xanthen]-3-one, 3',6'-dihydroxy-2',4
',5',7'-tetraiodo-, aluminum salt (3:2)
MOL FOR: C20 H8 I4 O5
MOL WT : 835.90
Type Num LOGKOW fragment description Coeff. value
Frag 6 Aromatic Carbon (C-H type) -0.3359 -2.0152
Frag 1 -C(=O)O [ester, aromatic attach] 0.7006 0.7006
Frag 12 Aromatic Carbon (C-substituent type) -0.5400 -6.4794
Frag 4 -I [aromatic attach] -1.4069 -5.6275
Frag 1 -OH [combined multiple aromatic attach] 2.6237 2.6237
Frag 1 -tert Carbon [3 or more carbon attach] -0.5774 -0.5774
Factor 1 -O- [aliphatic, 2 aromatic attach, cyclic ] -0.2816 -0.2816
cons. Equation Constant 0.2492
Log Water Sol (moles/L) at 25 deg C = -11.4076
Water Solubility (mg/L) at 25 deg C =3.27e-006 - Conclusions:
- The water solubility of chemical Spiro[isobenzofuran-1(3H),9'-[9H]xanthen]-3-one, 3',6'-dihydroxy-2',4 ',5',7'-tetraiodo-, aluminum salt (3:2) was predicted to be 3.27e-006 mg/L.
- Executive summary:
The water solubility of chemical Spiro[isobenzofuran-1(3H),9'-[9H]xanthen]-3-one, 3',6'-dihydroxy-2',4 ',5',7'-tetraiodo-, aluminum salt (3:2) was predicted to be 3.27e-006 mg/L.
Reference
Description of key information
The water solubility of chemical Spiro[isobenzofuran-1(3H),9'-[9H]xanthen]-3-one, 3',6'-dihydroxy-2',4 ',5',7'-tetraiodo-, aluminum salt (3:2) was predicted to be 3.27e-006 mg/L.Key value for chemical safety assessment
- Water solubility:
- 0 mg/L
- at the temperature of:
- 25 °C
Additional information
The water solubility of chemical Spiro[isobenzofuran-1(3H),9'-[9H]xanthen]-3-one, 3',6'-dihydroxy-2',4 ',5',7'-tetraiodo-, aluminum salt (3:2) was predicted to be 3.27e-006 mg/L.
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