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Diss Factsheets

Physical & Chemical properties

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

Overview of QSARs estimations on Water Solubility of O-isobutyl ethylthiocarbamate

 

Method

 

Results

Remarks

Reference

QSAR estimate

Water Sol (v1.01 est): 532.29 mg/L

 

SMILES : O(C(=NCC)S)CC(C)C

CHEM   : Carbamothioic acid, ethyl-, o-(2-methylpropyl) ester

MOL FOR: C7 H15 N1 O1 S1

MOL WT : 161.26

-

TYPE  | NUM |    WATER SOLUBILITY FRAGMENT DESCRIPTION    COEFF   |  VALUE  

Frag  |  3  |  -CH3    [aliphatic carbon]                |-0.3213   | -0.9638

Frag  |  2  |  -CH2-   [aliphatic carbon]                |-0.5370   | -1.0740

Frag  |  1  |  -CH     [aliphatic carbon]                |-0.5285   | -0.5285

Frag  |  1  |  C     [aliphatic carbon - No H, not tert] |-1.0516   | -1.0516

Frag  |  1  |  -O-     [oxygen, aliphatic attach]        | 1.2746   |  1.2746

Frag  |  1  |  -SH     [aliphatic attach]                |-0.3872   | -0.3872

Frag  |  1  |  -N=C     [aliphatic attach]               | 0.0000   |  0.0000

Const |     |  Equation Constant                         |          |  0.2492

          Log Water Sol (moles/L) at 25 dec C  =   -2.4814

           Water Solubility (mg/L) at 25 dec C  =   532.29

 

Valid with restrictions (2);

QSAR method;

Estimated values

WATERNT(v.1.01)

Conclusions:
Interpretation of results: moderately soluble (100-1000 mg/L)
Substance is predicted by QSAR method to be moderately soluble ( 532.29 mg/l) with water
Executive summary:

A QSAR method predicts that the substance is moderately soluble (100-1000 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:
37.72 mg/L
Temp.:
25 °C
pH:
7
Remarks on result:
other: WSKOW v1.42

Overview of QSARs estimations on Water Solubility of O-isobutyl ethylthiocarbamate

Method

 

Results

Remarks

Reference

QSAR estimate

Water Sol: 37.72 mg/L

SMILES : O(C(=NCC)S)CC(C)C

CHEM   : Carbamothioic acid, ethyl-, o-(2-methylpropyl) ester

MOL FOR: C7 H15 N1 O1 S1

MOL WT : 161.26

WSKOW v1.42

Results

Log Kow  (estimated)  :  3.81

Log Kow (experimental):  not available from database

Log Kow used by Water solubility estimates:  3.81

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) :  -3.631

  Water Solubility at 25 deg C (mg/L):  37.72

Valid with restrictions (2);

QSAR method;

Estimated values

 WSKOW v1.42

 

 

Conclusions:
Interpretation of results : 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 37.72 mg/l ( 0.1-100 mg/l) with water.
Executive summary:

Substance is predicted by QSAR method (EPI Suite v 4.1/WSKOW v1.42 ) to be  slightly soluble 37.72 mg/l ( 0.1-100 mg/l) with water.

Description of key information

Substance is predicted by QSAR method (EPI Suite v 4.1/WSKOW v1.42 ) to be slightly soluble 37.72 mg/l ( 0.1-100 mg/l) with water.

 Substance is predicted by QSAR method (WATERNT(v.1.01)) to be moderately soluble ( 532.29 mg/l) with water

Key value for chemical safety assessment

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

Additional information

Substance is predicted by QSAR method (EPI Suite v 4.1/WSKOW v1.42 ) to be slightly soluble 37.72 mg/l ( 0.1-100 mg/l) with water.

 Substance is predicted by QSAR method(WATERNT(v.1.01))to be moderately soluble ( 532.29 mg/l) with water