Registration Dossier

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Please be aware that this old REACH registration data factsheet is no longer maintained; it remains frozen as of 19th May 2023.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

Administrative data

Endpoint:
boiling point
Type of information:
(Q)SAR
Adequacy of study:
key study
Study period:
2018
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
results derived from a (Q)SAR model, with limited documentation / justification, but validity of model and reliability of prediction considered adequate based on a generally acknowledged source
Justification for type of information:
1. SOFTWARE
EPISUITE
2. MODEL (incl. version number)
v.1.0
3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
O[Al](O)OS(=O)(=O)OCC1OC(OC2(COS(=O)(=O)O[Al](O)O)OC(OS(=O)(=O)O[Al](O)O)C(OS(=O)(=O)O[Al](O)O)C2OS(=O)(=O)O[Al](O)O)C(OS(=O)(=O)O[Al](O)O)C(OS(=O)(=O)O[Al](O)O)C1OS(=O)(=O)O[Al](O)O
4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
SAR/QSAR based on calculator

5. APPLICABILITY DOMAIN
The (Q)SAR used for the prediction has no applicability domain.

6. ADEQUACY OF THE RESULT
Based on the chemcal structure, this endpoint does not influence the classification of the substance.

Data source

Reference
Reference Type:
publication
Title:
EPI Suite on OECD TOOLBOX 4.2
Year:
2018
Bibliographic source:
MPBPWIN on EPI Suite

Materials and methods

Test guideline
Guideline:
other: REACH Guidance on QSARs R.6
Principles of method if other than guideline:
Calculation method Boiling Point Adapted Stein and Brown Method (EPISUITE) on OECD TOOLBOX 4.2
US EPA. 2018. Estimation Programs Interface Suite™ for Microsoft® Windows, v 4.11 or insert version used]. United States Environmental Protection Agency, Washington, DC, USA.

Test material

Constituent 1
Chemical structure
Reference substance name:
Sucralfate
EC Number:
259-018-4
EC Name:
Sucralfate
Cas Number:
54182-58-0
Molecular formula:
C12H54Al16O75S8
IUPAC Name:
[({[(2R,3R,4S,5R,6R)-2-{[(2S,3S,4R,5R)-3,4-bis({[(dihydroxyalumanyl)oxy]sulfonyl}oxy)-2,5-bis[({[(dihydroxyalumanyl)oxy]sulfonyl}oxy)methyl]oxolan-2-yl]oxy}-4,5-bis({[(dihydroxyalumanyl)oxy]sulfonyl}oxy)-6-[({[(dihydroxyalumanyl)oxy]sulfonyl}oxy)methyl]oxan-3-yl]oxy}sulfonyl)oxy]alumanediol
Test material form:
other: SMILES: O[Al](O)OS(=O)(=O)OCC1OC(OC2(COS(=O)(=O)O[Al](O)O)OC(OS(=O)(=O)O[Al](O)O)C(OS(=O)(=O)O[Al](O)O)C2OS(=O)(=O)O[Al](O)O)C(OS(=O)(=O)O[Al](O)O)C(OS(=O)(=O)O[Al](O)O)C1OS(=O)(=O)O[Al](O)O
Specific details on test material used for the study:
SMILES: O[Al](O)OS(=O)(=O)OCC1OC(OC2(COS(=O)(=O)O[Al](O)O)OC(OS(=O)(=O)O[Al](O)O)C(OS(=O)(=O)O[Al](O)O)C2OS(=O)(=O)O[Al](O)O)C(OS(=O)(=O)O[Al](O)O)C(OS(=O)(=O)O[Al](O)O)C1OS(=O)(=O)O[Al](O)O

Results and discussion

Boiling point
Key result
Boiling pt.:
1 990 °C
Atm. press.:
1 atm

Any other information on results incl. tables

EPISUITE Predicted boiling point is 1.99E+03°C

Applicant's summary and conclusion

Conclusions:
Predicted boiling point is 1.99E+03°C