Phenylacetylene

Partition coefficient

Link to relevant study record(s)

Reference

Reference 1

Endpoint:

partition coefficient

Type of information:

(Q)SAR

Adequacy of study:

supporting study

Study period:

Decembre 2021

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:

QSAR prediction:
The value is not an experimental result, however the QSAR model is recommended by the ECHA guidance document on information requirements, and is well documented with regard to validation parameters according to OECD principles. In addition, the substance investigated matches with the parameters of training set compounds and the result is considered as reliable with restriction.

Reason / purpose for cross-reference:

reference to other study

Qualifier:

no guideline followed

Principles of method if other than guideline:

QSAR estimation

Partition coefficient type:

octanol-water

Type:

log Pow

Partition coefficient:

ca. 2.26

Remarks on result:

other: pH and temperature not reported

Details on results:

pH and temperature not reported.

Results:

TYPE	NUM	LOGKOW FRAGMENT DESCRIPTION	COEFF	VALUE
Frag	2	#C [acetylenic carbon]	0.1334	0.2668
Frag	6	Aromatic Carbon	0.2940	1.7640
Const		Equation Constant		0.2290
			Log Kow  =	2.2598

 

No Experimental Value Adjustment was made.

 

Appendix D

		Training Set		Validation Set
Fragment Descriptor	Coef	Max	Number	Max	Number
#C      [acetylenic carbon]	0.1334	2	17	6	126
Aromatic Carbon	0.2940	24	1790	30	8792

Conclusions:

Calculated LogKow was estimated to be 2.26.
No potential for bioaccumulation is anticipated.

Executive summary:

The partition coefficient of the test substance was estimated using the recommended QSAR model KOWWIN v1.69, based on Atom/Fragment Contribution (AFC) method. The substance is within the applicability domain (MW, descriptors).

The calculated result is log Kow = 2.26

Reference 2

Endpoint:

partition coefficient

Type of information:

experimental study

Adequacy of study:

key study

Study period:

1995

Reliability:

2 (reliable with restrictions)

Rationale for reliability incl. deficiencies:

data from handbook or collection of data

Justification for type of information:

Data on partition coefficient of test item comes from an experimental study and is used in the experimental database of EPISuite. Even if the details on method are missing and the substance is not deeply identified, this is not considered critical for the assessment. Considering the EPISuite source as a model recommended by ECHA, validation applies with acceptable restrictions.

Qualifier:

equivalent or similar to guideline

Guideline:

other: Data on Partition Coefficient comes from a secondary source (EPISuite). No information on TEST GUIDELINE available

GLP compliance:

not specified

Type of method:

other: Data on Partition coefficient comes from a secondary source (EPISuite). No information on TYPE OF METHOD available

Partition coefficient type:

octanol-water

Key result

Type:

log Pow

Partition coefficient:

ca. 2.53

Remarks on result:

other: No temperature/pH reported

Conclusions:

Experimental Partition coefficient (log Kow) = 2.53

Executive summary:

Data on logKow of test item was determined during an experimental study of Hanch et Al. (1995).

The Partition coefficient (log Kow) of test item was 2.53.

 

Description of key information

Partition coefficient (log Kow) = 2.53 (Hansch et Al. 1995)

Additional information

A reliable experimental study was available, Hansch et Al (1995), used in the experimental database of EPISuite, a QSAR model recognized by ECHA. Experimental details are not available. Therefore this experimental result was supported by a calculated value, using KOWWIN (v1.69). This reslt is considered as a key result.