Registration Dossier

Administrative data

Endpoint:
partition coefficient
Type of information:
(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. SOFTWAREEPISUITE v4.11 2. MODEL (incl. version number)Kowwin v1.683. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODELSee “Test material information”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 DOMAINSee attached information and information as provided in "Any other information on results incl. tables".6. ADEQUACY OF THE RESULT See assessment of adequacy as outlined in the "Overall remarks, attachments" section.

Data source

Reference
Reference Type:
study report
Title:
Unnamed
Year:
2015
Report Date:
2015

Materials and methods

Test guideline
Qualifier:
according to
Guideline:
other: QSAR
Principles of method if other than guideline:
Calculation based on KOWWIN v1.68, Estimation Programs Interface Suite™ for Microsoft® Windows v4.10. US EPA, United States Environmental Protection Agency, Washington, DC, USA.
GLP compliance:
no
Type of method:
other: QSAR
Partition coefficient type:
octanol-water

Test material

Reference
Name:
Unnamed
Type:
Constituent
Test material form:
other: not applicable, QSAR calculation

Results and discussion

Partition coefficient
Key result
Type:
log Pow
Partition coefficient:
1.94
Remarks on result:
other: Temperature and pH are not determined

Any other information on results incl. tables

TYPE

NUM

LOGKOW FRAGMENT DESCRIPTION

COEFF

VALUE

Frag

1

-CH3 [aliphatic carbon]

0.5473

0.5473

Frag

2

-CH2- [aliphatic carbon]

0.4911

0.9822

Frag

2

=CH2   [olefinic carbon]

0.5184

1.0368

Frag

2

=CH- or =C< [olefinc carbon]            

0.3836 

0.7672

Frag

2

-C(=O)O [ester, aliphatic attach]

-0.9505 

-1.9010

Frag

1

-tert Carbon [3 or more carbon attach]  

0.2676 

0.2676

Frag

1

-N=C=O  [isocyanate, aliphatic attach]

0.0100**

0.0100

Const

 

Equation Constant

 

0.2290

 

An estimated coefficient (**) used

-------+-----+--------------------------------------------+---------+--------

 TYPE | NUM |       LOGKOW FRAGMENT DESCRIPTION        | COEFF | VALUE

-------+-----+--------------------------------------------+---------+--------

 Frag | 1 | -CH3   [aliphatic carbon]               | 0.5473 | 0.5473

 Frag | 2 | -CH2-  [aliphatic carbon]               | 0.4911 | 0.9822

 Frag | 2 | =CH2   [olefinic carbon]                | 0.5184 | 1.0368

 Frag | 2 | =CH- or =C< [olefinc carbon]            | 0.3836 | 0.7672

 Frag | 2 | -C(=O)O [ester, aliphatic attach]       |-0.9505 | -1.9010

 Frag | 1 | -tert Carbon [3 or more carbon attach]  | 0.2676 | 0.2676

 Frag | 1 | -N=C=O  [isocyanate, aliphatic attach]  | 0.0100**| 0.0100

 Const |    | Equation Constant                        |        | 0.2290

-------+-----+--------------------------------------------+---------+--------

 NOTE |    | Isocyanates hydrolyze....estimate questionable!    |

 NOTE |    | An estimated coefficient (**) used                 |

-------+-----+--------------------------------------------+---------+--------

QSAR result; pH and temperature are not reported. For detailed description of the model and its applicability, see "Any other information on materials and methods incl. tables".

Applicant's summary and conclusion

Conclusions:
The substance fits in the applicability domain of the model. The prediction is valid and can be used for classification and risk assessment.