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Please be aware that this old REACH registration data factsheet is no longer maintained; it remains frozen as of 19th May 2023.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

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Environmental fate & pathways

Adsorption / desorption

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Endpoint:
adsorption / desorption, other
Remarks:
adsorption
Type of information:
(Q)SAR
Adequacy of study:
key study
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
results derived from a valid (Q)SAR model and falling into its applicability domain, with adequate and reliable documentation / justification
Justification for type of information:
1. SOFTWARE
ChemProp(TM) Main Module 6.4, Public OSIRIS Edition

2. MODEL (incl. version number)
Franco, Fu & Trapp (Partitioning, soil soprtion coefficient, Koc), ionizable substances, acids and bases

3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
See “Test material information”

4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
See attached information on the model provided by the developer. Further information on the OECD criteria as outlined by the applicant is provided below under "Any other information of materials and methods incl. tables"

5. APPLICABILITY DOMAIN
See attached information and information as provided in "Any other information on results incl. tables".

6. ADEQUACY OF THE RESULT
See assessment of adequacy as outlined in the "Overall remarks, attachments" section.
Qualifier:
according to guideline
Version / remarks:
REACH Guidance on QSARs R.6
Principles of method if other than guideline:
- Software tool(s) used including version: ChemProp v6.4
- Model(s) used: Franco, Fu & Trapp
Full reference and details of the used formulas can be found in:
1. Franco A, Fu W, Trapp S 2009. Influence of soil pH on the sorption of ionizable chemicals: Modeling advances. Environ. Toxicol. Chem. 28: 458-464.
2. Franco A, Trapp S 2008. Estimation of the soil-water partition coefficient normalized to organic carbon for ionizable organic chemicals. Environ. Toxicol. Chem. 27: 1995-2004.
- Model description: see field 'attached justification' and 'any other information on material and methods'
- Justification of QSAR prediction: see field 'Justification for type of information', 'Attached justification' and/or 'overall remarks'
GLP compliance:
no
Type of method:
other:
Media:
soil
Details on test conditions:
BASIS FOR CALCULATION OF Koc:
- Estimation software: ChemProp v6.4, Franco, Fu and Trapp 2009 model for acids
- Log Kow: -2.86
- pKa: 1.5
- pH:7
Type:
Koc
Value:
16.8 L/kg
pH:
7
Remarks on result:
other: based on eq. 2 (acids)
Type:
log Koc
Value:
1.23 dimensionless
pH:
7
Remarks on result:
other: based on eq. 2 (acids)

For detailed information on the results please refer to the attached report.

Endpoint:
adsorption / desorption
Remarks:
adsorption
Type of information:
(Q)SAR
Adequacy of study:
key study
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
other: Scientifically acceptable method
Justification for type of information:
EPIsuite calculation, KOCWIN v2.00
Principles of method if other than guideline:
Calculated using KOCWIN v2.00
GLP compliance:
no
Type of method:
other: calculation
Media:
soil
Type:
Koc
Value:
9.411
Remarks on result:
other: estimated from MCI
Type:
Koc
Value:
8.544
Remarks on result:
other: estimated from log Kow

Description of key information

The log Koc of 3-hydroxypropanesulphonic acid (product of hydrolysis) is 1.23

The log Koc of 1,3-propanesultone is 0.975

Key value for chemical safety assessment

Koc at 20 °C:
16.8

Additional information

The parent substance of 1,3 -propanesultone hydrolysis rapidly on contact with water forming 3-hydroxypropanesulphonic acid. Therefore the adsorption potential of the parent as well as the product of hydrolysis was assessed. The parent, 1,3-propanesultone, will most probably not exist in the environment, therefore the log Koc values of 3 -hydroxypropanesulphonic acid were used for further assessment.

The calculated Koc values indicate a low potential of 1,3 -propanesultone and the product of hydrolysis, 3 -hydroxypropanesulphonic acid to adsorb to soil and suspended matter.

 

[LogKoc: 1.23]