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Water solubility

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Endpoint:
water solubility
Type of information:
calculation (if not (Q)SAR)
Remarks:
estimated by calculation
Adequacy of study:
disregarded due to major methodological deficiencies
Reliability:
3 (not reliable)
Rationale for reliability incl. deficiencies:
other: calculation, method known
Qualifier:
no guideline required
Principles of method if other than guideline:
Software V11.02
GLP compliance:
no
Type of method:
other: calculation
Water solubility:
0.38 mg/L
Temp.:
25 °C
pH:
7
Remarks on result:
other: calculation
Conclusions:
Interpretation of results (migrated information): slightly soluble (0.1-100 mg/L)
The calculated water solubility of Bis(2,4-dichlorobenzoyl) peroxid is 0.38mg/L.
Executive summary:

Calculation is only estimation.The calculated water solubility of Bis(2,4-dichlorobenzoyl) peroxid is 0.38mg/L.

Endpoint:
water solubility
Type of information:
(Q)SAR
Adequacy of study:
supporting study
Study period:
2013
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
other: QSAR calculation
Justification for type of information:
QSAR prediction: migrated from IUCLID 5.6
Qualifier:
no guideline followed
Principles of method if other than guideline:
This program (WSKOWWIN) estimates the water solubility (WSol) of an organic compound using the compounds log octanol-water partition coefficient (Kow).  WSKOWWIN requires only a chemical structure to estimate Wsol.  Structures are entered into WSKOWWIN through SMILES (Simplified Molecular Input Line Entry System) notations.  Users unfamiliar with SMILES notations can consult the document "A Brief Description of SMILES Notation".  Chemical Abstract Service (CAS) Registry numbers may be used to enter SMILES notations automatically through use of a supplemental database containing SMILES for 108,000+ compounds.

 The estimation methodology used by WSKOWWIN (Meylan and Howard, 1994a,b) is described in the following document prepared for the U.S. Environmental Protection Agency (OPPT): Upgrade of PCGEMS Water Solubility Estimation Method (May 1994).  A companion document (Validation of Water Solubility Estimation Methods Using Log Kow for Application in PCGEMS & EPI) also discusses the methodology.  
WSKOWWIN uses equations 19 and 20 from these documents because they are the best available equations for estimating Wsol.


Equation 19 is:  log S (mol/L) = 0.796 - 0.854 log Kow - 0.00728 MW + Corrections

Equation 20 is:  log S (mol/L) = 0.693 - 0.96 log Kow - 0.0092(Tm-25) - 0.00314 MW + Corrections

(where MW is molecular weight, Tm is melting point (MP) in deg C [used only for solids]) ... Corrections are applied to 15 structure types (eg. alcohols, acids, selected phenols, nitros, amines, alkyl pyridines, amino acids, PAHS, multi-nitrogen types, etc); application and magnitude depends on available MP.  Equation 20 is used when a measured MP is available; otherwise, equation 19 is used. These equations were derived from a dataset consisting of 1450 compounds with measured log Kow, water sol, and MP. Eq 20 has the following statistical accuracy: correlation coefficient (r2) = 0.97, standard deviation = 0.409 log units, and absolute mean error = 0.313 log units.  Application to a validation dataset of 817 compounds gave the following statistical accuracy: correlation coefficient (r2) = 0.902, standard deviation = 0.615 log units, and absolute mean error = 0.480 log units.
GLP compliance:
no
Type of method:
other: calcuation
Water solubility:
0.03 mg/L
Temp.:
25 °C
Details on results:
WATERNT Program (v1.01) Results:
Water Solubility (mg/L) at 25 dec C = 1.0569

WSKOW v1.42) Results:
Water Solubility at 25 deg C (mg/L): 0.02993


Conclusions:
Interpretation of results (migrated information): insoluble (< 0.1 mg/L)
The estimated water solubility of Bis(2,4-dichlorobenzoyl) peroxide is 0.02993 mg/L
Executive summary:

Using the SMILES code, the water solubility of Bis(2,4-dichlorobenzoyl) peroxide was estimated using two software packages within EPISUITE v4.10; WATERNT and WSKOW. The results were as follows:

WATERNT Program (v1.01): 1.0569 mg/L) at 25 dec C

WSKOW v1.42): 0.02993 mg/L at 25 deg C

The lower value of 0.02993 mg/L was used for risk assessment purposes

Endpoint:
water solubility
Type of information:
experimental study
Adequacy of study:
key study
Study period:
August 2011
Reliability:
1 (reliable without restriction)
Rationale for reliability incl. deficiencies:
other: Well conducted study, based on OECD guideline 105, certificate of analysis included in the report.
Qualifier:
equivalent or similar to guideline
Guideline:
OECD Guideline 105 (Water Solubility)
Deviations:
not applicable
GLP compliance:
no
Type of method:
other: slow stirring method
Remarks:
slow stirring method
Water solubility:
< 2 µg/L
Temp.:
20 °C
Remarks on result:
other: pH not reported
Remarks:
pH not reported
Details on results:
The determined final result for water solubility of the test substance was calculated to be lower than 2 µg/L, the detection limit.

The determined final result for water solubility of the test substance was calculated to be lower than 2 µg/L. No values above the detection limit of 2 µg/L were detected at any tested time point.  

Concentration test substance at different time points

Sample

Time period
(hrs)

Final conc.
(µg/L)

Average conc.
(µg/L)

Average conc.

(µg/L)

Px PD t=4 hours I

4

< LOD

< LOD

< LOD

Px PD t=4 hours II

4

< LOD

 

 

 

 

Px PD t=24 hours I

24

< LOD

< LOD

Px PD t=24 hours II

24

< LOD

 

 

 

 

Px PD t=48 hours I

48

< LOD

< LOD

Px PD t=48 hours II

48

< LOD

 

 

 

 

Px PD t=72 hours I

72

< LOD

< LOD

Px PD t=72 hours II

72

< LOD

    

Conclusions:
Interpretation of results (migrated information): insoluble (< 0.1 mg/L)
The water solubility of Bis(2,4-dichlorobenzoyl) peroxid is less than 2 µg/L, the detection limit.
Executive summary:

The water solubility of bis(2,4-dichlorobenzoyl) peroxide was determined at a temperature of 20°C and based on OECD guideline 105. The data on water solubility represent the saturation mass concentration of the test substance in water.

Since the substance is insoluble the detection limit of the analysis was determined.

The water solubility of Bis(2,4-dichlorobenzoyl) peroxide is less than 2 µg/L, the detection limit.

Description of key information

The results of an OECD 105 test indicate that the water solubility of Bis(2,4-dichlorobenzoyl) peroxide  is less than 2 µg/L, the detection limit. An estimated value is used for risk assessment

Key value for chemical safety assessment

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

Additional information

The water solubility of bis(2,4-dichlorobenzoyl) peroxide was determined at a temperature of 20°C and based on OECD guideline 105. The data on water solubility represent the saturation mass concentration of the test substance in water. Since the substance is insoluble the detection limit of the analysis was determined. The water solubility of Bis(2,4-dichlorobenzoyl) peroxide is less than 2 µg/L, the detection limit.

The water solubility was then estimated using 3 software packages, ACD Labs, WSKOW and WaterNT. The results were as follows:

ACDLabs v11.02: 0.38 mg/L

WATERNT (v1.01): 1.0569 mg/L

WSKOW v1.42): 0.02993 mg/L

The lowest value of 0.02993 mg/L was used for risk assessment