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Environmental fate & pathways

Adsorption / desorption

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Reference
Endpoint:
adsorption / desorption: screening
Type of information:
(Q)SAR
Adequacy of study:
supporting study
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
EPI Suite v4.10 Estimation Programs Interface Suite™ for Microsoft® Windows v 4.10. US EPA, United States Environmental Protection Agency, Washington, DC, USA.

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

3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
O=C(C=C1)N(CC(C)CC(C)(C)CCN2C(=O)(C=CC2(=O)))C1(=O)

4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
See attached information on the model provided by the developer. Further information on the OECD criteria as outlined by the applicant is provided below under "Any other information of materials and methods incl. tables"

5. APPLICABILITY DOMAIN
See attached information and information as provided in "Overall remarks, attachments" section.

6. ADEQUACY OF THE RESULT
See assessment of adequacy as outlined in the "Overall remarks, attachments" section.
Qualifier:
according to guideline
Guideline:
other: REACH Guidance on QSARs R.6
Principles of method if other than guideline:
- Software tool(s) used including version: EPI Suite v4.10
- Model(s) used: KOCWIN v2.00
- Model description: see field 'Justification for non-standard information', 'Attached justification' and 'any other information on Material and methods'
- Justification of QSAR prediction: see field 'Justification for type of information', 'Attached justification' and/or 'overall remarks'
GLP compliance:
no
Details on test conditions:
BASIS FOR CALCULATION OF Koc:
- Estimation software: EPI Suite™ v4.10, KOCWIN v2.00, Log Kow based method
Type:
Koc
Value:
382.9 L/kg
Temp.:
25 °C
Remarks on result:
other: Koc Estimate from Log Pow
Type:
log Koc
Value:
2.583 dimensionless
Temp.:
25 °C
Remarks on result:
other: Koc Estimate from Log Pow
Type:
Koc
Value:
4 935 L/kg
Temp.:
25 °C
Remarks on result:
other: Koc Estimate from MCI
Type:
log Koc
Value:
3.69 dimensionless
Temp.:
25 °C
Remarks on result:
other: Koc Estimate from MCI

Table 1: Koc Estimate based on MCI method

Endpoint

(OECD Principle 1)

Endpoint

Adsorption

 

Adsorption coefficient normalized for organic carbon (Koc)

Algorithm

(OECD Principle 2)

Model / submodel name

Model: KOCWIN v2.00

Submodel:

MCI (molecular connectivity index)

 

Predicted value (model result)

See “Results and discussion”

 

Input for prediction:

See: “Test material identity”

 

Descriptor values:

No specific descriptor values used. Input parameter only smiles code

Applicability domain (OECD principle 3)

Descriptor domain

Descriptor

Training set

Substance specific data

Applicability domain fulfilled yes/no

a) Molecular weight (g/mol)

32.04 – 665.02 /

73.14 – 504.12

318.38

yes

b) Log Kow

-2.11 – 8.12 /

5.98 – 8.68

3.09

yes

 

Structural domain

 

Fragment

Maximum number of instances in the training set)

Substance specific data

Applicability domain fulfilled yes/no

 

 

Nitrogen to Carbon (aliphatic) (-N-C)

2

2

yes

 

Carbamate (N-CO-O) or (N-CO-S)

2

0

yes

 

Ester (-C-CO-O-C-) or (HCO-O-C)            

2

0

yes

 

Additional characteristics specified by model developer

The uncertainty of the prediction

(OECD principle 4)

see “Any other information on materials and methods incl. tables”

The chemical and biological mechanisms according to the model underpinning the predicted result (OECD principle 5).

see “Any other information on materials and methods incl. tables”

Model performance on similar substances **

Name and/or CAS No.

SMILES

Experimental log Koc

Predicted log Koc

Quality of prediction*

123-33-1

O=C1NNC(=O)C=C1

0.45

0.5189

good

5902-51-2

CC1NC(=O)N(C(=O)C=1Cl )C(C)(C)C

1.66

1.6999

good

80045-52-9

CC(C)c1ccc(cc1)C(=O)NC( C)(C)C#C

2.17

2.8768

moderate

There is no universally accepted definition of model domain.  However, MATMD has a MW in the MW range of the training set compounds. Nitrogen-carbonyl and nitrogen-carbon fragments have been considered. General review of Koc approach is given in Doucette (2000, 2003).

 

Conclusions on the adequacy of results

Single substance constituents do not completely fit into the applicability domain of the model. However, the calculated values can be used as an indication of a low adsorption potential and it is considered adequate for the regulatory purpose under REACh regulation (EC) No 1907/2006.

Table 1: Koc Estimate based on log Kow

Endpoint

(OECD Principle 1)

Endpoint

Adsorption

 

Adsorption coefficient normalized for organic carbon (Koc)

Algorithm

(OECD Principle 2)

Model / submodel name

Model: KOCWIN v2.00

Submodel:

Estimation Using Log Kow

 

Predicted value (model result)

See “Results and discussion”

 

Input for prediction:

See: “Test material identity”

 

Descriptor values:

No specific descriptor values used. Input parameter only smiles code

Applicability domain (OECD principle 3)

Descriptor domain

Descriptor

Training set

Substance specific data

Applicability domain fulfilled yes/no

a) Molecular weight (g/mol)

32.04 – 665.02

318.38

yes

b) Log Kow

-2.11 – 8.12

3.09

yes

 

Structural domain

 

Fragment

Maximum number of instances in the training set)

Substance specific data

Applicability domain fulfilled yes/no

 

 

Nitrogen to Carbon (aliphatic) (-N-C)

2

2

yes

 

Carbamate (N-CO-O) or (N-CO-S)

2

0

yes

 

Ester (-C-CO-O-C-) or (HCO-O-C)            

2

0

yes

 

Additional characteristics specified by model developer

The uncertainty of the prediction

(OECD principle 4)

see “Any other information on materials and methods incl. tables”

The chemical and biological mechanisms according to the model underpinning the predicted result (OECD principle 5).

see “Any other information on materials and methods incl. tables”

Model performance on similar substances **

Name and/or CAS No.

SMILES

Experimental log Koc

Predicted log Koc

Quality of prediction*

123-33-1

O=C1NNC(=O)C=C1

0.45

0.4529

good

5902-51-2

CC1NC(=O)N(C(=O)C=1Cl )C(C)(C)C

1.66

1.9576

good

80045-52-9

CC(C)c1ccc(cc1)C(=O)NC( C)(C)C#C

2.17

2.7427

moderate

 

There is no universally accepted definition of model domain.  However, MATMD has a MW in the MW range of the training set compounds. Nitrogen-carbonyl and nitrogen-carbon fragments have been considered. General review of Koc approach is given in Doucette (2000, 2003).

 

Conclusions on the adequacy of results

Single substance constituents do not completely fit into the applicability domain of the model. However, the calculated values can be used as an indication of a low adsorption potential and it is considered adequate for the regulatory purpose under REACh regulation (EC) No 1907/2006.

Validity criteria fulfilled:
yes
Conclusions:
The Koc of both components, estimated based on the log Pow, is 382.9 L/kg (log Koc: 2.58). A Koc of 4935 L/kg (log Koc 3.69) was estimated for both components by the MCI method.

Description of key information

The adsorption potential of the substance is low (log Koc: 2.58).

Key value for chemical safety assessment

Koc at 20 °C:
2.58

Additional information

The adsorption potential of the substance is expected to be low based on the experimentally determined log Pow of 2.38 of the main substance component at neutral pH. QSAR estimations performed with KOCWIN v2.00 for the main substance components estimated log Koc values of 2.58 (based on log Kow) and 3.69 (MCI) respectively.