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EC number: 700-862-4 | CAS number: 42797-18-2
Vapour pressure
Administrative data
Link to relevant study record(s)
- Endpoint:
- vapour pressure
- 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 vapour pressure was predicted for the main constituent using the modified grain 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
- Temp.:
- ca. 25 °C
- Vapour pressure:
- ca. 0 Pa
- Remarks on result:
- other: (original estimate); estimated according to MPBPWIN v1.44
- Key result
- Temp.:
- ca. 25 °C
- Vapour pressure:
- < 0 Pa
- Remarks on result:
- other: (modified estimate); estimated according to MPBPWIN v1.44
- Conclusions:
- Using the modified Grain method, the VP value of the test substance was predicted to be 5.15E-8 Pa (original estimate) or <1.34E-4 Pa (modified) at 25°C
- Executive summary:
The vapour pressure (VP) value for the test substance, pBBA was predicted using the modified Grain method of the MPBPWIN v1.44 program (EPI SuiteTMv4.11).The test substance is a mono-constituent; therefore, the VP value was predicted for the main constituent using SMILES codes as the input parameter. Using the modified Grain method, the VP value of the test substance was predicted to be 5.15E-8Pa at 25°C (original estimate) (US EPA, 2019), indicating low volatility. Since the VP and BP values are below and above the respective cut-offs, beyond which the chances of estimation error increases, the predicted VP value is considered to be less accurate leading to a certain degree of uncertainty. However, the uncertainty in the accuracy of the VP prediction can be considered to be lowered to an extent (a) by substituting and representing the original predicted VP value generically as less than the cut-off (i.e., <1.34E-4 Pa), indicating low volatility and (b) given that, the prediction from another QSAR model, i.e., theConsensus model of T.E.S.T. v.4.2, resulted inVP value in the same rangeof i.e., 2.8E-08 Paat 25°C. Therefore, the VP prediction for the test substance using the MPBPWIN v.1.44 model of EPI SuiteTMcan be considered to be reliable with low to moderate confidence.
Reference
Details on results:
| Experimental Database Structure Match: no data | ||
| SMILES : OC(=O)c1c(C(=O)c2ccc(c3ccccc3)cc2)cccc1 | MW | MW |
| CHEM : | ID | 943.17 |
| 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) | MP | MP |
| Melting Point: 169.87 deg C (Gold and Ogle Method) | ID | >350 °C |
| 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) | VP | VP |
| : 1.64E-007 Pa (Mackay Method) | OD | <1.34E-4 |
| 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 | ||
| ------------------------------------------------------- |
Description of key information
The vapour pressure was determined using the MPBPWIN v.1.44 model of Epi SuiteTM v4.11 (US EPA, 2019).
Key value for chemical safety assessment
- Vapour pressure:
- 0 Pa
- at the temperature of:
- 25 °C
Additional information
Using the modified Grain method, the VP value of the test substance was predicted to be 5.15E-8Pa at 25°C, indicating low volatility. As this VP value is very low and below the cut-off beyond which the chances of prediction error increases, it was substituted and represented generically as less than the cut-off value (i.e., <1.34E-4 Pa), still indicating low volatility.
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