4,4'-methylenedicyclohexyl diisocyanate

Bioaccumulation: aquatic / sediment

Link to relevant study record(s)

Reference

Endpoint:

bioaccumulation in aquatic species: fish

Type of information:

calculation (if not (Q)SAR)

Adequacy of study:

key study

Reliability:

2 (reliable with restrictions)

Rationale for reliability incl. deficiencies:

accepted calculation method

Justification for type of information:

1. SOFTWARE
Estimation Program Interface EPI-Suite version 4.11

2. MODEL (incl. version number)
BCFBAF v3.01 included in EPISuite v 4.11, 2000 - 2012


3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
The SMILES notation was entered in the initial data entry screen.

4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL AND APPLICABILITY
a. Domains:
i. log Kow: With a log Kow value of 6.11, the substance is within the range of the training set (Non-Ionics: -1.37 – 11.26/ Ionics: -6.50 – 7.86).
Molecular weight: With a molecular weight of 262.35 g/mole the substance is within the range of the training set (Non-Ionics 68.08 – 959.17/ Ionics 102.13 – 991.80).
ii. Structural fragment domain: Not applicable as the BCF is not estimated on the basis of fragments.
iii. Mechanism domain: No information available.
iv. Metabolic domain, if relevant: Not relevant.

b. Structural analogues: Not relevant as the BCF is not estimated based on structural fragments.
c. Considerations on structural analogues: Not relevant.
3.2 The uncertainty of the prediction (OECD principle 4)
The rules applied for estimating the BCF of the substance appear appropriate. An individual uncertainty for the investigated substance is not available.
3.3 The chemical and biological mechanisms according to the model underpinning the predicted result (OECD principle 5).
Not applicable.


5. ADEQUACY OF THE RESULT
4.1 Regulatory purpose: The data may be used for regulatory purpose.
4.2 Approach for regulatory interpretation of the model result: If no experimental data are available, the estimated value may be used to fill data gaps needed for hazard and risk assessment.
4.3 Outcome: The estimation of the bioconcentration factor (BCF) yields a useful result for further evaluation.
4.4Conclusion: The result is considered as useful for regulatory purposes.

Principles of method if other than guideline:

Calculated with BCF Program v2.17 of EPI-Suite software. The estimation methodology is based on the chemical structure of an organic compound and its log octanol-water partition coefficient (Kow). Depending on chemical structure, structural correction factors are applied.

GLP compliance:

no

Test organisms (species):

other: none, estimated by calculation

Type:

BCF

Value:

10 186 dimensionless

Basis:

other: calculation

Any decomposition of the substance in water is not considered by the program.

Executive summary:

4,4-methylenedicyclohexyl diisocyanate is characterized by a BCF of 10186 being calculated with BCFWIN v. 2.17 (Currenta, 2009).

Description of key information

Measured bioconcentration factors (BCF) for 4,4’-methylenedicyclohexyl diisocyanate are not available. Valid measurements are not possible because due to rapid hydrolysis an equilibrium concentration in the aqueous phase cannot be established. Therefore calculated values (BCF) concerning the aquatic bioaccumulation behaviour are summarised.

The hydrolysis product of 4,4’-methylenedicyclohexyl diisocyanate with a calculated bioconcentration factor of 7.3 does not have a high bioaccumulation potential (Currenta, 2009b).

Key value for chemical safety assessment

BCF (aquatic species):

10 186 dimensionless