5-(3-Phenylpropioloyl)-1,3-isobenzofurandione

Partition coefficient

Link to relevant study record(s)

Reference

Endpoint:

partition coefficient

Type of information:

(Q)SAR

Adequacy of study:

key study

Study period:

31 October 2019

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 limited documentation / justification

Justification for type of information:

Assessment via QSAR is considered appropriate for this substance on the basis of REACH, Annex VII, Paragraph 7.8 which states as follows:

7.8. The study does not need to be conducted if the substance is inorganic. If the test cannot be performed (e.g. the substance decomposes, has a high surface activity, reacts violently during the performance of the test or does not dissolve in water or in octanol, or it is not possible to obtain a sufficiently pure substance), a calculated value for log P as well as details of the calculation method shall be provided.

The substance is an anhydride, and reacts with water to form the associated acid, 4-(3-Phenylpropioloyl)phthalic acid.

This has been proven in suitable assessments for the aquatic toxicity studies, hence the requirements of REACH, Annex VII, Paragraph 7.8 are fulfilled, and assessment via QSAR are considered to be appropriate.

Principles of method if other than guideline:

EPI SEPI Suite™ is a screening-level predictive tool, developed by the US EPA’s Office of Pollution Prevention Toxics and Syracuse Research Corporation (SRC).

For assessment of environmental toxicity effects, the following results were obtained using the KOWWIN v1.68 assessment suite.

KOWWIN (the Log Octanol-Water Partition Coefficient Program) estimates the logarithmic octanol-water partition coefficient (log P) of organic compounds. KOWWIN requires only a chemical structure to estimate a log P. Structures are entered into KOWWIN by SMILES (Simplified Molecular Input Line Entry System) notations. The KOWWIN program and estimation methodology were developed at Syracuse Research Corporation. A journal article by Meylan and Howard (1995) describes the program methodology. Section 6.1 of this User’s Guide briefly discusses the "fragment constant" methodology of KOWWIN.

Other quality assurance:

other:

Remarks:

CS Regulatory Limited’s ISO 9001:2015 Quality Management System,

Type of method:

calculation method (fragments)

Remarks:

QSAR

Partition coefficient type:

octanol-water

Specific details on test material used for the study:

Name: NEXAMITE® A56
Chemical name: Phenylacetylene modified trimellitic anhydride
CAS number: 1329658-14-1
Batch/Lot number: NEX-X61-A20
Description: Light yellow powder
Molecular formula: C17H8O4
Molecular Weight: 276.25 g/mol
Purity: >98%
Expiry date: 23 October 2019
Storage conditions: Controlled room temperature (15-25oC, ≤70% relative humidity), protected from humidity (tight closed container) under inert gas
Safety precautions: Routine safety precautions (gloves, goggles, face mask, lab coat) for unknown materials were applied to ensure personnel health and safety.

Analytical method:

other: QSAR assessment

Key result

Type:

log Pow

Partition coefficient:

3.23

Remarks on result:

other: QSAR data

Remarks:

Substance itself

Key result

Type:

log Pow

Partition coefficient:

2.23

Remarks on result:

other: QSAR data

Remarks:

Degradation product

Details on results:

The full report is appended below for reference.

KOWWIN v1.68

 

Ecotoxicological Data	Predicted Value	Reliability
KOWWIN v1.68
5-(3-phenylprop-2-ynoyl)-1,3-dihydro-2-benzofuran-1,3-dione	3.23
KOWWIN v1.68
4-(3-Phenylpropioloyl)phthalic acid	2.23

Key to reliability:

 

Colour	Comment
	The target chemical FALLS within applicability domain of the prediction

 

Conclusions:

The substance is an anhydride, and reacts with water to form the associated acid, 4-(3-Phenylpropioloyl)phthalic acid. QSAR assessment of both molecules is provided for information.

Executive summary:

The substance is an anhydride, and reacts with water to form the associated acid, 4-(3-Phenylpropioloyl)phthalic acid.  QSAR assessment of both molecules is provided for information. The following results were obtained:

 

KOWWIN v1.68

 

Ecotoxicological Data	Predicted Value	Reliability
KOWWIN v1.68
5-(3-phenylprop-2-ynoyl)-1,3-dihydro-2-benzofuran-1,3-dione	3.23
KOWWIN v1.68
4-(3-Phenylpropioloyl)phthalic acid	2.23

Key to reliability:

 

Colour	Comment
	The target chemical FALLS within applicability domain of the prediction

 

Description of key information

Assessment via QSAR is considered appropriate for this substance on the basis of REACH, Annex VII, Paragraph 7.8 which states as follows:

7.8. The study does not need to be conducted if the substance is inorganic. If the test cannot be performed (e.g. the substance decomposes, has a high surface activity, reacts violently during the performance of the test or does not dissolve in water or in octanol, or it is not possible to obtain a sufficiently pure substance), a calculated value for log P as well as details of the calculation method shall be provided.

The substance is an anhydride, and reacts with water to form the associated acid, 4-(3-Phenylpropioloyl)phthalic acid.  QSAR assessment of both molecules is provided for information. The following results were obtained.

 

KOWWIN v1.68

 

Ecotoxicological Data	Predicted Value	Reliability
KOWWIN v1.68
5-(3-phenylprop-2-ynoyl)-1,3-dihydro-2-benzofuran-1,3-dione	3.23
KOWWIN v1.68
4-(3-Phenylpropioloyl)phthalic acid	2.23

Key to reliability:

 

Colour	Comment
	The target chemical FALLS within applicability domain of the prediction

 

 

Overall Conclusion.

 

At the request ofNEXAM St Andrews Ltd, CS Regulatory Ltd. conducted an evaluationthe potential QSAR derived values forthe substance “5-(3-phenylprop-2-ynoyl)-1,3-dihydro-2-benzofuran-1,3-dione”.The applicability of the results should be carefully evaluated in order to be utilised appropriately. 

Key value for chemical safety assessment

Log Kow (Log Pow):

3.23

at the temperature of:

20 °C