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Environmental fate & pathways

Adsorption / desorption

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Endpoint:
adsorption / desorption: screening
Type of information:
(Q)SAR
Adequacy of study:
weight of evidence
Study period:
2022
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
Remarks:
The value is not an experimental result, however the QSAR is recommended by the ECHA guidance document on information requirements. is well documented with regard to validation parameters according to OECD principles. Moreover the substance is fully characterized towards the applicability domain.
Justification for type of information:
1 Software
EPI Suite TM v4.1

2.Model (incl version number)
KOCWINv2.00

3 SMILES
O=S(=O)(c(cccc1)c1)c(cccc2)c2
Qualifier:
according to guideline
Guideline:
other: REACH Guidance on QSARS R-6
Deviations:
no
Principles of method if other than guideline:
Koc estimated from MCI see QMRF and QPRF
GLP compliance:
no
Type of method:
other: QSAR
Specific details on test material used for the study:
No additional information
Test temperature:
not applicable
Details on study design: HPLC method:
not applicable
Analytical monitoring:
not required
Remarks:
not applicable
Details on sampling:
not applicable
Computational methods:
KOCWIN v2.00
Key result
Type:
Koc
Value:
ca. 1 109
Temp.:
25 °C
Remarks on result:
other: MCI approach , KOCWIN v2.00
Key result
Type:
log Koc
Value:
ca. 3.04
Temp.:
25 °C
Remarks on result:
other: MCI approach KOCWINv2.00
Details on results (HPLC method):
no data
Adsorption and desorption constants:
not applicable
Recovery of test material:
not applicable
Concentration of test substance at end of desorption equilibration period:
not applicable
Statistics:
Not applicable
Validity criteria fulfilled:
yes
Conclusions:
koc value of the substance is 1109 L/Kg at 25 °C.Estimation using Molecular Connectivity Index.The substance is within the applicability domain of the model.
Executive summary:

koc value of the substance was predicted to be 1109 L/Kg at  25 °C (MCI method). Using KOCWIN as part of EPISuite v4.1 from Environmental Protection Agency.

Endpoint:
adsorption / desorption: screening
Type of information:
(Q)SAR
Adequacy of study:
weight of evidence
Study period:
2022
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
Remarks:
The value is not an experimental result, however the QSAR is recommended by the ECHA guidance document on information requirements. is well documented with regard to validation parameters according to OECD principles. Moreover the substance is fully characterized towards the applicability domain.
Justification for type of information:
1 Software
EPI Suite TM v4.1

2.Model (incl version number)
KOCWINv2.00

3 SMILES
O=S(=O)(c(cccc1)c1)c(cccc2)c2
The calculated log Pow of diphenyl sulphone is 2.6070.
Qualifier:
according to guideline
Guideline:
other: REACH Guidance on QSARS R-6
Deviations:
no
Principles of method if other than guideline:
koc estimated from Kow .See attached QMRF and QPRF
GLP compliance:
no
Type of method:
other: QSAR
Specific details on test material used for the study:
No additional information
Test temperature:
not applicable
Details on study design: HPLC method:
not applicable
Analytical monitoring:
not required
Remarks:
not applicable QSAR
Details on sampling:
not applicable
Details on matrix:
not applicable
Details on test conditions:
not applicable
Computational methods:
KOCWIN v2.00
Key result
Type:
log Koc
Value:
ca. 2.28 dimensionless
Temp.:
25 °C
Remarks on result:
other: Kow approach, KOCWIN v2.00 (log Kow=2.40)
Type:
Koc
Value:
ca. 189 L/kg
Temp.:
25 °C
Remarks on result:
other: Kow approach, KOCWIN v2.00 (logKow=2.40)
Details on results (HPLC method):
no data
Adsorption and desorption constants:
not applicable
Recovery of test material:
not applicable
Concentration of test substance at end of adsorption equilibration period:
not applicable
Concentration of test substance at end of desorption equilibration period:
not applicable
Details on results (Batch equilibrium method):
Not applicable
Statistics:
Not applicable
Validity criteria fulfilled:
yes
Conclusions:
koc value of the substance is 189 L/Kg at 25°C.Estimation using the log Kow. the substance is within the applicability domain of the model.
Executive summary:

koc value of the substance was predicted to be 189 L/Kg at  25 °C( Kow method). using KOCWIN as part of EPISuite v4.1 from Environmental Protection Agency.

Description of key information

The log Koc walue was predicted with KOCWIN and with two methods ( MCI and KOW method).


MCI method :log koc=3.04,Koc=1109 L/kg


Kow method: log Koc=2.28,koc=189 L/kg


mean of both  methods :log Koc=2.66, Koc=649L/kg

Key value for chemical safety assessment

Koc at 20 °C:
649

Additional information

Log Koc  was estimated with KOCWIN ( US EPA) and the maen  value for Diphenyl sulfone was found as 2.66 ( log Koc).Diphenyl sulfone is cansidered as  having a moderate sorption to soil, and a slow migration to ground water.