2,9-bis(4-chlorophenyl)anthra[2,1,9-def:6,5,10-d'e'f']diisoquinoline-1,3,8,10(2H,9H)-tetrone

Water solubility

Link to relevant study record(s)

Reference

Endpoint:

water solubility

Type of information:

calculation (if not (Q)SAR)

Adequacy of study:

weight of evidence

Study period:

2017

Reliability:

2 (reliable with restrictions)

Rationale for reliability incl. deficiencies:

accepted calculation method

Justification for type of information:

1. SOFTWARE
EpiSuite / WSKOW v1.42

2. MODEL (incl. version number)
EpiSuite 4.1
WSKOW v1.42

3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
CAS : 2379-77-3

4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
See attachment

5. APPLICABILITY DOMAIN
See attachment

6. ADEQUACY OF THE RESULT
See attachment

Principles of method if other than guideline:

WSKOW v1.42 in EpiSuite 4.1: The estimation methodology used by WSKOWWIN (Meylan and Howard, 1994a,b) is described in the 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: calculation

Key result

Water solubility:

0 mg/L

Conc. based on:

act. ingr.

Remarks on result:

other: calculated

Conclusions:

The water solubility of Vat Red 32 was calculated with WSKOW v1.42 included in EpiSuite 4.1. to be 0.00003168 mg/L

Executive summary:

The water solubility of Vat Red 32 was calculated with WSKOW v1.42 included in EpiSuite 4.1. to be 0.00003168 mg/L

Description of key information

As the test item is insoluble and organic solvents, no feasible quantification method for the dye itself is available (measured: <1.5 mg/L). Therefore, the water solubility of the test item was calculated with WSKOW v1.42 included in EpiSuite 4.1.

The water solubility of Vat Red 32 was calculated to be 0.00003168 mg/L

Key value for chemical safety assessment

Water solubility:

0 mg/L

at the temperature of:

20 °C