Diamminediisocyanatozinc

Adsorption / desorption

Link to relevant study record(s)

Reference

Endpoint:

adsorption / desorption: screening

Type of information:

(Q)SAR

Adequacy of study:

weight of evidence

Study period:

27 August 2020

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:

1. SOFTWARE
EpiSuite v4.11

2. MODEL (incl. version number)
KOCWIN v2.00

3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
[NH3+][Zn]([NH3+])(N=C=O)N=C=O

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

5. APPLICABILITY DOMAIN
See attached QMRF

6. ADEQUACY OF THE RESULT
- The model is scientifically valid (see attached QMRF)
- See attached QPRF for reliability assessment

Principles of method if other than guideline:

- Software tool(s) used including version: EPIWIN v4.11
- Model(s) used: KOCWIN v2
- Model description: see field 'Attached justification'
- Justification of QSAR prediction: see field 'Attached justification'

Type of method:

other: QSAR estimation

Specific details on test material used for the study:

O=C=N[Zn](N)(N)N=C=O

Computational methods:

Using the computer tool KOCWIN v2.00 by US-EPA (EPIWIN) the organic-normalized sorption coefficient for soil (soil adsorption, Koc) can be estimated. The following two different models are used: Salbjic molecular connectivity method (MCI) and the traditional method, which is based on the logPow value of the substance. In general, the MCI method is taken more seriously into account, due to the fact that it includes improved correction factors.

Key result

Type:

Koc

Value:

0.001 L/kg

Remarks on result:

other: log Pow-based (traditional method)

Type:

Koc

Value:

560 L/kg

Remarks on result:

other: MCI method

Validity criteria fulfilled:

yes

Remarks:

scientifically accepted calculation method

Conclusions:

The Koc was 560.1 L/kg and 0.001422 L/kg for the MCI and Kow method, respectively implemented in the he computer program KOCWIN v2.00 (EPIWIN software) by US-EPA (2012).

Executive summary:

The prediction for soil adsorption property of the substance diaminodiisocyanatozinc was determined by the computer program KOCWIN v2.00 (EPIWIN software) by US-EPA (2012). The program estimates the organic-normalized sorption coefficient for soil, which is designated as Koc. The following two models are used: the Salbjic molecular connectivity (MCI) method as well as the traditional method which is based on the logPow value of the substance.

The Koc was 560.1 L/kg and 0.001422 L/kg for the MCI and Kow method, respectively. The traditional method is taken more seriously into account, due to the fact that is more realistic and the Koc estimated by MCI method is outside the program´s domain.

Description of key information

The logKoc was determined by KOCWIN v2.00, which is implemented in the tool EPIWIN v4.11. The logKoc was 560.1 and 4.137e-005 for the Molecular Connectivity Index (MCI) and Log Kow method, respectively.