3,3'-dimethylbiphenyl-4,4'-diyl diisocyanate

Water solubility

Link to relevant study record(s)

Reference

Reference 1

Endpoint:

water solubility

Data waiving:

study scientifically not necessary / other information available

Justification for data waiving:

the study does not need to be conducted because the substance is hydrolytically unstable at pH 4, 7 and 9 (half-life less than 12 hours)

Reference 2

Endpoint:

water solubility

Type of information:

(Q)SAR

Adequacy of study:

weight of evidence

Reliability:

3 (not reliable)

Rationale for reliability incl. deficiencies:

results derived from a valid (Q)SAR model, but not (completely) falling into its applicability domain, and documentation / justification is limited

Justification for type of information:

Please refer to the QMRF and QPRF files provided under the section attached justification.

Qualifier:

according to guideline

Guideline:

other: REACH guidance on QSARS R.6

Deviations:

no

Principles of method if other than guideline:

Calculation using WATERNT v1.01 as part of EPISUITE

GLP compliance:

no

Type of method:

other: Calculation

Specific details on test material used for the study:

SMILES: O=C=Nc1ccc(cc1C)c2ccc(N=C(=O))c(C)c2

Key result

Water solubility:

0.594 mg/L

Temp.:

25 °C

Remarks on result:

other: The substance is not within the applicability domain of the model.

Conclusions:

Using WATERNT v1.01 the water solubility of the test item was calculated to be 0.59408 mg/L at 25 °C. The substance is not within the applicability domain of the model due to fast hydrolysis of the substance. Thus the estimation may be less accurate.

Executive summary:

The water solubility was calculated using WATERNT v1.01 as part of EPISuite v4.11 from US Environmental Protection Agency.

Using WATERNT v1.01 the water solubility of the test item was calculated to be 0.59408 mg/L at 25 °C (EPI Suite, 2014).

The adequacy of a prediction depends on the following conditions:

a) the (Q)SAR model is scientifically valid: the scientific validity is established according to the OECD principles for (Q)SAR validation;

b) the (Q)SAR model isapplicable to thequery chemical: a (Q)SAR is applicable if the query chemical falls within the defined applicability domain of the model;

c) the (Q)SAR result is reliable: a valid (Q)SAR that is applied to a chemical falling within its applicability domain provides a reliable result;

d) the (Q)SAR model isrelevant for theregulatory purpose.

 

For assessment and jsutification of these 4 requirements the QMRF and QPRF files were developed and attached to this study record.

 

Description of the prediction Model

The prediction model was descripted using the harmonised template for summarising and reporting key information on (Q)SAR models. For more details please refer to the attached QSAR Model Reporting Format (QMRF) file. 

 

Assessment of estimation domain

The assessment of the estimation domain was documented in the QSAR Prediction Reporting Format file (QPRF). Please refer to the attached document for the details of the prediction and the assessment of the estimation domain.

Reference 3

Endpoint:

water solubility

Type of information:

experimental study

Adequacy of study:

supporting study

Reliability:

2 (reliable with restrictions)

Rationale for reliability incl. deficiencies:

data from handbook or collection of data

Qualifier:

no guideline followed

Principles of method if other than guideline:

No information on method available.

GLP compliance:

not specified

Key result

Water solubility:

1.3 g/L

Temp.:

25 °C

Remarks on result:

other: No data about pH available

Details on results:

No data on pH value available.

Conclusions:

The water solubility of 3,3'-Dimethylbenzidine (TODA) was reported to be 1.3 g/L at 25 °C.

Executive summary:

The water solubility of 3,3'-Dimethylbenzidine (TODA) was reported to be 1.3 g/L at 25 °C.

Description of key information

An experimental determination of the water solubility of TODI is technically not feasible, because of the very fast hydrolysis of the substance.

For hypothetical / theoretical considerations: The water solubility of TODI was calculated by EPISUITE to be 0.59408 mg/L at 25°C.

Key value for chemical safety assessment

Water solubility:

0.594 mg/L

at the temperature of:

25 °C

Additional information

Additionally, the water solubility of TODI's hydrolysis degradation product 4,4'-bi-o-toluidine (TODA) was reported to be 1.3 g/L at 25 °C.