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EC number: 205-440-9 | CAS number: 140-90-9
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 (WATERNT(v.1.01))
- GLP compliance:
- no
- Remarks:
- QSAR method
- Type of method:
- other: QSAR
- Water solubility:
- 3 924.9 mg/L
- Temp.:
- 25 °C
- pH:
- 7
- Remarks on result:
- other: WATERNT(v.1.01)
- Conclusions:
- Interpretation of results: soluble (1000-10000 mg/L)
Substance is predicted by QSAR method to be soluble( 3924.9 mg/l) with water - Executive summary:
A QSAR method predicts that the substance is soluble (1000 -10000 mg/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 (WSKOW v1.42)
- GLP compliance:
- no
- Remarks:
- QSAR method
- Type of method:
- other: QSAR
- Water solubility:
- 1 000 000 mg/L
- Temp.:
- 25 °C
- pH:
- 7
- Remarks on result:
- other: WSKOW v1.42
- Conclusions:
- Interpretation of results : very soluble (> 10000 mg/L)
Substance is predicted by QSAR method (EPI Suite v 4.1/WSKOW v1.42 ) to be very soluble ( 1000000 mg/l) with water. - Executive summary:
Substance is predicted by QSAR method (EPI Suite v 4.1/WSKOW v1.42 ) to be very soluble ( 1000000 mg/l) with water.
Referenceopen allclose all
Overview of QSARs estimations onWater Solubility of SEX
Method
|
Results |
Remarks |
Reference |
|
QSAR estimate |
Water Sol (v1.01 est): 3924.9 mg/L SMILES : S=C(S([Na]))OCC MOL FOR: C3 H5 O1 S2 Na1 MOL WT : 144.18 TYPE | NUM | WATER SOLUBILITY FRAGMENT DESCRIPTION | COEFF | VALUE Frag | 1 | -CH3 [aliphatic carbon] |-0.3213 | -0.3213 Frag | 1 | -CH2- [aliphatic carbon] |-0.5370 | -0.5370 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 = -1.5651 Water Solubility (mg/L) at 25 dec C = 3924.9
|
Valid with restrictions (2); QSAR method; Estimated values |
WATERNT(v.1.01) |
|
Overview of QSARs estimations onWater Solubility of SEX
Method
|
Results |
Remarks |
Reference |
QSAR estimate |
Water Sol (v1.42 est): 1000000 mg/L Water Sol: 1e+006 mg/L SMILES : S=C(S([Na]))OCC CHEM : Carbonodithioic acid, O-ethyl ester, sodium salt MOL FOR: C3 H5 O1 S2 Na1 MOL WT : 144.18 Log Kow (experimental): not available from database Log Kow used by Water solubility estimates: -2.24 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 Factors Log Water Solubility (in moles/L) : 1.657 Log Water Solubility (in moles/L) : 0.841 (Applied Upper Limit) Water Solubility at 25 deg C (mg/L): 1e+006
|
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 soluble( 3924.9 mg/l) with water.
Substance is predicted by QSAR method (EPI Suite v 4.1/WSKOW v1.42 ) to be very soluble ( 1000000 mg/l) with water.
Key value for chemical safety assessment
- Water solubility:
- 3 924.9 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 soluble( 3924.9 mg/l) with water.
Substance is predicted by QSAR method (EPI Suite v 4.1/WSKOW v1.42 ) to be very soluble ( 1000000 mg/l) with water.
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