1,1-Bis(acryloyloxymethyl)ethyl isocyanate

Partition coefficient

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

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

Test material information

Constituent 1

Reference substance name:

2-isocyanato-2-methyl-3-(prop-2-enoyloxy)propyl prop-2-enoate

Cas Number:

886577-76-0

Molecular formula:

C11H13NO5

IUPAC Name:

2-isocyanato-2-methyl-3-(prop-2-enoyloxy)propyl prop-2-enoate

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.