Registration Dossier

Physical & Chemical properties

Water solubility

Currently viewing:

Administrative data

Link to relevant study record(s)

Referenceopen allclose all

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)

Overview of QSARs estimations onWater Solubility of Reaction mass 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)

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

Overview of QSARs estimations onWater Solubility of Reaction mass 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

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

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