Benzoic acid, 2-([1,1'-biphenyl]-4-ylcarbonyl)-

Boiling point

Link to relevant study record(s)

Reference

Endpoint:

boiling point

Type of information:

(Q)SAR

Adequacy of study:

key study

Reliability:

2 (reliable with restrictions)

Rationale for reliability incl. deficiencies:

results derived from a valid (Q)SAR model, but not (completely) falling into its applicability domain, with adequate and reliable documentation / justification

Justification for type of information:

QSAR prediction from a well-known and acknowledged tool. See below under ''attached background material section' for QPRF containing methodology and domain evaluation details

Qualifier:

according to guideline

Guideline:

other: REACH guidance on QSARs: Chapter R.6. QSARs and grouping of chemicals

Principles of method if other than guideline:

As the test substance is a mono-constituent, the boiling point was predicted for the main constituent using the adapted Stain and Brown (1994) method and SMILES as the input parameter.

GLP compliance:

no

Type of method:

other: QSAR prediction

Specific details on test material used for the study:

The bioconcentration factor (BCF) values were determined for the main constituent using SMILES code as the input parameter:
2-(4-Phenylbenzoyl)benzoic acid (PBBA): OC(=O)c1c(C(=O)c2ccc(c3ccccc3)cc2)cccc1

Key result

Boiling pt.:

485.59 °C

Remarks on result:

other: predicted using MPBPVP v1.44

Details on results:

Experimental Database Structure Match: no data
Experimental Database Structure Match: no data
SMILES : OC(=O)c1c(C(=O)c2ccc(c3ccccc3)cc2)cccc1	MW	MW
CHEM  :	ID	959.17
MOL FOR: C20 H14 O3
MOL WT : 302.33
------------------------ SUMMARY MPBPWIN v1.44 --------------------	BP	BP
	OD	>226.85 °C
Boiling Point: 485.59 deg C (Adapted Stein and Brown Method)
Melting Point: 349.84 deg C (Adapted Joback Method)
Melting Point: 169.87 deg C (Gold and Ogle Method)
Mean Melt Pt : 259.86 deg C (Joback; Gold,Ogle Methods)
Selected MP: 205.87 deg C (Weighted Value)
Vapor Pressure Estimations (25 deg C):
(Using BP: 485.59 deg C (estimated))
(Using MP: 231.00 deg C (user entered))
VP: 9.39E-012 mm Hg (Antoine Method)
: 1.25E-009 Pa (Antoine Method)
VP: 3.86E-010 mm Hg (Modified Grain Method)
: 5.15E-008 Pa (Modified Grain Method)
VP: 1.23E-009 mm Hg (Mackay Method)
: 1.64E-007 Pa (Mackay Method)
Selected VP: 3.86E-010 mm Hg (Modified Grain Method)
: 5.15E-008 Pa (Modified Grain Method)
Subcooled liquid VP: 6.34E-008 mm Hg (25 deg C, Mod-Grain method)
: 8.45E-006 Pa (25 deg C, Mod-Grain method)
-------+-----+--------------------+----------+---------
TYPE | NUM | BOIL DESCRIPTION | COEFF  | VALUE	Groups present in training set
-------+-----+--------------------+----------+---------
Group | 1 | >C=O (nonring)   |  71.53 |  71.53
Group | 1 | -COOH (acid)     | 169.83 | 169.83
Group | 13 | CH (aromatic)    |  28.53 | 370.89
Group | 3 | -C (aromatic)    |  30.76 |  92.28
Group | 2 | C (3a aromatic)  |  45.46 |  90.92
*  |    | Equation Constant |         | 198.18
=============+====================+==========+=========
RESULT-uncorr| BOILING POINT in deg Kelvin | 993.63
RESULT- corr | BOILING POINT in deg Kelvin | 758.75
| BOILING POINT in deg C      | 485.59
-------------------------------------------------------
-------+-----+--------------------+----------+---------
TYPE | NUM | MELT DESCRIPTION | COEFF  | VALUE	Groups present in training set
-------+-----+--------------------+----------+---------
Group | 1 | >C=O (nonring)   |  61.20 |  61.20
Group | 1 | -COOH (acid)     | 155.50 | 155.50
Group | 13 | CH (aromatic)    |   8.13 | 105.69
Group | 3 | -C (aromatic)    |  37.02 | 111.06
Group | 2 | C (3a aromatic)  |  37.02 |  74.04
*  |    | Equation Constant |         | 122.50
=============+====================+==========+=========
RESULT   | MELTING POINT in deg Kelvin | 629.99
RESULT-limit| MELTING POINT in deg Kelvin | 623.00
| MELTING POINT in deg C      | 349.84
-------------------------------------------------------

Conclusions:

Using the adapted Stain and Brow method, the BP value of the test substance was predicted to be 485.59°C.

Executive summary:

The boiling point (BP) value for the test substance, pBBA was predicted using the using the adapted Stain and Brown (1994) method of the MPBPWIN v1.44 program (EPI SuiteTMv4.11). The test substance is a mono-constituent; therefore, the BP value was predicted for the main constituent using SMILES codes as the input parameter. Using the adapted Stain and Brow method, the BP value of the test substance was predicted to be 485.59°C (US EPA, 2019), indicating a high boiling point.Since the BP value is above the cut-off beyond which the chances of overestimation increase, the predicted BP value is considered to be less accurate leading to a certain degree of uncertainty. However, the uncertainty in the BP prediction can be considered to be lowered to an extent given that, the prediction from another QSAR model, i.e., the Consensus model of T.E.S.T. v.4.2, resulted in BP value in the same range of i.e., 433.32 °C. Therefore, overall, theBP prediction for the test substance using MPBPVP model of EPI Suite^TMcan be considered to be reliable with low to moderate confidence.

Description of key information

The boiling point was determined using the MPBPWIN v.1.44 model of EPI SuiteTM v.4.11  (US EPA, 2019).

Key value for chemical safety assessment

Boiling point at 101 325 Pa:

485.59 °C