Registration Dossier
Registration Dossier
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EC number: 246-805-2 | CAS number: 25306-75-6
Water solubility
Administrative data
Link to relevant study record(s)
- Endpoint:
- water solubility
- Type of information:
- (Q)SAR
- Adequacy of study:
- weight of evidence
- Study period:
- not applicable
- 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:
- QSAR prediction:US EPA accepted QSAR method for organic chemicals properties assessment.
- Qualifier:
- no guideline required
- Principles of method if other than guideline:
- QSAR method
- GLP compliance:
- no
- Remarks:
- QSAR method
- Type of method:
- other: QSAR
- Water solubility:
- 662.6 mg/L
- Temp.:
- 25 °C
- pH:
- 7
- Remarks on result:
- other: WATERNT(v.1.01)
- Conclusions:
- Interpretation of results (migrated information): moderately soluble (100-1000 mg/L)
Substance is predicted by QSAR method to be moderately soluble( 662.6mg/l) with water - Executive summary:
Substance is predicted by QSAR method to be moderately soluble( 662.6mg/l) with water
- Endpoint:
- water solubility
- Type of information:
- (Q)SAR
- Adequacy of study:
- weight of evidence
- Study period:
- not applicable
- 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:
- QSAR prediction: US EPA accepted QSAR method for organic chemicals properties assessment.
- Qualifier:
- no guideline required
- Principles of method if other than guideline:
- QSAR method
- GLP compliance:
- no
- Remarks:
- QSAR method
- Type of method:
- other: QSAR
- Water solubility:
- 817.9 mg/L
- Temp.:
- 25 °C
- pH:
- 7
- Remarks on result:
- other: WSKOW v1.42
- Conclusions:
- Interpretation of results (migrated information): moderately soluble (100-1000 mg/L)
Substance is predicted by QSAR method to be moderately soluble( 817.9.6mg/l) with water - Executive summary:
Substance is predicted by QSAR method to be moderately soluble( 662.6mg/l) with water
Referenceopen allclose all
Overview of QSARs estimations onWater Solubility of SIBX
Method
|
Results |
Remarks |
Reference |
|
QSAR estimate |
Water Sol (v1.01 est): 662.6 mg/L
SMILES : O(C(CC)C)C(S([Na]))=S CHEM : MOL FOR: C5 H9 O1 S2 Na1 MOL WT : 172.24 -------+-----+--------------------------------------------+----------+--------- TYPE | NUM | WATER SOLUBILITY FRAGMENT DESCRIPTION | COEFF | VALUE -------+-----+--------------------------------------------+----------+--------- Frag | 2 | -CH3 [aliphatic carbon] |-0.3213 | -0.6425 Frag | 1 | -CH2- [aliphatic carbon] |-0.5370 | -0.5370 Frag | 1 | -CH [aliphatic carbon] |-0.5285 | -0.5285 Frag | 1 | -S- [aliphatic attach] |-0.0993 | -0.0993 Frag | 1 | -C(=S)-O [aliphatic attach] |-0.8568 **| -0.8568 Const | | Equation Constant | | 0.2492 -------+-----+--------------------------------------------+----------+--------- NOTE | | An estimated coefficient (**) used | -------+-----+--------------------------------------------+----------+--------- Log Water Sol (moles/L) at 25 dec C = -2.4149 Water Solubility (mg/L) at 25 dec C = 662.6
|
Valid with restrictions (2); QSAR method; Estimated values |
WATERNT(v.1.01) |
|
Overview of QSARs estimations onWater Solubility of SIBX
Method
|
Results |
Remarks |
Reference |
|
QSAR estimate |
Water Sol (v1.01 est): 817.9mg/L
SMILES : O(C(CC)C)C(S([Na]))=S CHEM : MOL FOR: C5 H9 O1 S2 Na1 MOL WT : 172.24 Log Kow (estimated) : -1.33 Log Kow (experimental): not available from databaseLog Kow used by Water solubility estimates: -1.33 Equation Used to Make Water Sol estimate: Log S (mol/L) = 0.796 - 0.854 log Kow - 0.00728 MW + Correction (used when Melting Point NOT available)
Correction(s): Value -------------------- ----- No Applicable Correction Factor Log Water Solubility (in moles/L) : 0.677 Water Solubility at 25 deg C (mg/L): 8.179e+005
|
Valid with restrictions (2); QSAR method; Estimated values |
WSKOW v1.42 |
|
Description of key information
Substance is predicted by QSAR method (EPI Suite v 4.1/WATERNTv 1.01) to be moderately soluble( 662.6mg/l) with water
Substance is predicted by QSAR method (EPI Suite v 4.1/WSKOW v1.42 ) to be moderately soluble ( 817.9mg/l) with water
Key value for chemical safety assessment
- Water solubility:
- 662.6 mg/L
- at the temperature of:
- 25 °C
Additional information
Substance is predicted by QSAR method (EPI Suite v 4.1/WATERNTv 1.01) to be moderately soluble( 662.6mg/l) with water
Substance is predicted by QSAR method (EPI Suite v 4.1/WSKOW v1.42 ) to be moderately soluble ( 817.9mg/l) with water
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