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Water solubility

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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:
5.672 mg/L
Temp.:
25 °C
pH:
7
Remarks on result:
other: WATERNT(v.1.01)

Overview of QSARs estimations onWater Solubility of S-allyl O-pentyl dithiocarbonate/Carbonic acid, dithio-, S-allyl O-pentyl ester/AIAXE

Method

 

Results

Remarks

Reference

QSAR estimate

 Water Solubility (mg/L) at 25 dec C =  5.6719

SMILES : O(C(=S)SCC=C)CCCCC

CHEM   : Carbonic acid, dithio-, S-allyl O-pentyl ester

MOL FOR: C9 H16 O1 S2

MOL WT : 204.35

TYPE  | NUM |    WATER SOLUBILITY FRAGMENT DESCRIPTION   |  COEFF   |  VALUE  

-CH3    [aliphatic carbon]        |-0.3213   | -0.3213

-CH2-   [aliphatic carbon]       |-0.5370   | -2.6851

=CH2    [olefinic carbon]         |-0.4789   | -0.4789

=CH- or =C<  [olefinc carbon] |-0.3646   | -0.3646

-S-     [aliphatic attach]            |-0.0993   | -0.0993

-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  =   -4.5566

    Water Solubility (mg/L) at 25 dec C  =   5.6719

Valid with restrictions (2);

QSAR method;

Estimated values

WATERNT(v.1.01)

Conclusions:
Interpretation of results: slightly soluble (0.1-100 mg/L)
Substance is predicted by QSAR method to be slightly soluble ( 5.6719 mg/l) with water
Executive summary:

A QSAR method predicts that the substance is slightly soluble (0.1-100 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:
59.63 mg/L
Temp.:
25 °C
pH:
7
Remarks on result:
other: WSKOW v1.42

Overview of QSARs estimations onWater Solubility of S-allyl O-pentyl dithiocarbonate/Carbonic acid, dithio-, S-allyl O-pentyl ester/AIAXE

Method

 

Results

Remarks

Reference

QSAR estimate

 Water Sol: 59.63 mg/L

 

SMILES : O(C(=S)SCC=C)CCCCC

CHEM   : Carbonic acid, dithio-, S-allyl O-pentyl ester

MOL FOR: C9 H16 O1 S2

MOL WT : 204.35

WSKOW v1.42 Results

Log Kow  (estimated)  :  3.33

Log Kow (experimental):  not available from database

Log Kow used by Water solubility estimates:  3.33

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 Factors

  Log Water Solubility  (in moles/L) :  -3.535

  Water Solubility at 25 deg C (mg/L):  59.63

 

 

Valid with restrictions (2);

QSAR method;

Estimated values

 WSKOW v1.42

 

 

Conclusions:
Interpretation of results (migrated information):slightly soluble (0.1-100 mg/L
Substance is predicted by QSAR method (EPI Suite v 4.1/WSKOW v1.42 ) to be slightly soluble ( 59.63 mg/l) with water

Executive summary:

Substance is predicted by QSAR method (EPI Suite v 4.1/WSKOW v1.42 ) to be slightly soluble ( 59.63 mg/l) with water

Description of key information

Substance is predicted by QSAR method to be  slightly soluble ( 5.6719 mg/l) with water

Substance is predicted by QSAR method (EPI Suite v 4.1/WSKOW v1.42 ) to be slightly soluble ( 59.63 mg/l) with water

Interpretation of results: slightly soluble (0.1-100 mg/L)

Key value for chemical safety assessment

Water solubility:
5.672 mg/L
at the temperature of:
25 °C

Additional information