Barium 4-dodecylphenolate

Vapour pressure

Link to relevant study record(s)

Reference

Reference 1

Endpoint:

vapour pressure

Data waiving:

study scientifically not necessary / other information available

Justification for data waiving:

the study does not need to be conducted because the melting point is above 300°C

Reference 2

Endpoint:

vapour pressure

Type of information:

(Q)SAR

Adequacy of study:

supporting study

Study period:

not specified

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 adequate and reliable documentation / justification

Justification for type of information:

This endpoint study record is a QSAR prediction. The estimated value for the vapour pressure is sufficient to fulfil the information requirements as further explained in the provided endpoint summary.

Qualifier:

equivalent or similar to guideline

Guideline:

other: REACH guidance on QSARs R.6

Version / remarks:

May 2008

Principles of method if other than guideline:

The program EPI Suite TM v. 4.11 (2012) estimates the vapour pressure, of chemicals using an atom/fragment contribution (AFC) method (MPBPWIN v.1.43).

GLP compliance:

no

Type of method:

other: Average of the Antoine and the Modified Grain Method (calculation)

Temp.:

25 °C

Vapour pressure:

0.01 Pa

Remarks on result:

other: EPI Suite estimation: Average of Antoine and Modified Grain Method

Input parameter:

SMILES: CCC(C)C(C)C(C)CCc1ccc(O)cc1

Estimated vapour pressure (at 25 °C, boiling point: 313.59 °C (estimated), melting point: 79.75 °C (estimated)):

Average of Antoine and Modified Grain Method:  0.010 Pa

Conclusions:

MPBPVP™, Vapour pressure of the average of Antoine and Modified Grain Method; EPI Suite™ stated the following estimated vapour pressure for phenol, dodecyl-, branched (CAS # 121158-58-5) at 25 °C: estimate: 0.010 Pa.

Description of key information

The substance barium 4-dodecylphenolate is a solid substance with a melting point of >400 °C. According to Regulation (EC) 1907/2006, Annex VII, section 7.5, Column 2, study does not need to be conducted.

Additional information

The vapour pressure of a substance is defined as the saturation pressure above a solid or liquid substance. In EU method A.4, seven different measuring methods are listed for the measurement of the vapour pressure of solids and liquids. However, the vapour pressure does not need to be measured due to technical and scientifical reasons if calculations indicate that the value is significantly less than 10^-5 Pa. The substance barium 4-dodecylphenolate is a solid substance with a melting point of >400 °C. In view of this, a study does not need to be conducted according to Regulation EC 1907/2006, Annex VII, section 7.5, Column 2.

 

For purposes of comparison, the program EPI Suite TM v. 4.11 (2012) estimated the vapour pressure (0.010 Pa) of the organic moiety phenol, dodecyl-, branched (CAS# 121158-58-5).

 

The vapour pressure of a substance depends among others on the chemical structure and decreases with increasing inter- and intramolecular interactions. An ionic compound such as barium 4-dodecylphenolate shows a higher strength of attraction, because of the electrostatic interaction between its positive and negative ions. This ionic interaction leads to a higher lattice energy compared with the van-der-Waals interaction of the uncharged organic moiety and consequently to a much lower vapour pressure.

 

Based on the above, the vapour pressure of barium 4-dodecylphenolate is considered to be negligible and does not need to be tested based on the fact that

(i) the melting point of barium 4-dodecylphenolate is >400 °C.

(ii) the vapour pressure of the corresponding organic moiety is already low (i.e., 1E-2 Pa) and

(iii) the vapour pressure of the corresponding ionic species is considered to be magnitudes lower since the ionic bond strength is higher compared to the Van-der-Waals interactions of the uncharged molecule.

In consideration of the ionic nature of this compound, it can therefore be anticipated that the vapour pressure of barium 4-dodecylphenolate is well below the value for the organic moiety, and thus negligible.

 

In conclusion, the conduct of further experimental verification is considered to be neither technically nor scientifically feasible, and for the reasons stated above derogation from testing is hereby applied for.