Neodecanoic acid, zinc salt, basic

Vapour pressure

Link to relevant study record(s)

Reference

Reference 1

Endpoint:

vapour pressure

Type of information:

read-across from supporting substance (structural analogue or surrogate)

Adequacy of study:

weight of evidence

Reliability:

2 (reliable with restrictions)

Rationale for reliability incl. deficiencies:

data from handbook or collection of data

Justification for type of information:

JUSTIFICATION FOR READING ACROSS INFORMATION FOR VAPOUR PRESSURE
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 reasons if calculations indicate that the value is significantly less than 10^-5 Pa. The substance zinc neodecanoate, basic is a liquid substance (salts of an organic acid and an inorganic cation) with a melting point of <-20 °C. In view of this, the volatility of this substance can therefore be safely assumed to be negligible, i.e. below the level of relevance (10^-5 Pa).
For purposes of comparison, handbook data (Baccanari 1968) stated the experimental determined vapour pressure of 0.0488 Pa at 25 °C for the organic acid `decanoic acid´ (CAS# 334-48-5; please refer to the respective study record). For neodecanoic acid (CAS# 26896-20-8) no handbook data were available, the vapour pressure (1.96 Pa) was estimated by a QSAR calculation (EPI Suite TM v. 4.11 (2012), MPBPWIN v.1.43) with the Modified Grain Method.
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 zinc neodecanoate, basic 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 acid and consequently to a much lower vapour pressure. 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.

1. HYPOTHESIS FOR THE ANALOGUE APPROACH
Based on the above, the vapour pressure of zinc neodecanoate, basic is considered to be negligible based on the fact that
(i) the vapour pressure of the corresponding acid is already very low (see above) and
(ii) 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 zinc neodecanoate, basic is well below the value for the organic moiety, and thus negligible.

2. SOURCE AND TARGET CHEMICAL(S) (INCLUDING INFORMATION ON PURITY AND IMPURITIES)
Source: decanoic acid, neodecanoic acid (see source study records; purity is not of relevance for this endpoint)
Target: zinc neodecanoate, basic (purity is not of relevance for this endpoint)

3. ANALOGUE APPROACH JUSTIFICATION
see justification given above

4. DATA MATRIX
not required

Reason / purpose for cross-reference:

read-across: supporting information

Reason / purpose for cross-reference:

read-across: supporting information

Reason / purpose for cross-reference:

read-across: supporting information

GLP compliance:

not specified

Type of method:

other: not specified

Remarks on result:

other: please refer to the field `Justification for type of information´

Conclusions:

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 reasons if calculations indicate that the value is significantly less than 10^-5 Pa. The substance zinc neodecanoate, basic is a liquid substance (salts of an organic acid and an inorganic cation) with a melting point of <-20 °C. In view of this, the volatility of this substance can therefore be safely assumed to be negligible, i.e. below the level of relevance (10^-5 Pa).

For purposes of comparison, handbook data (Baccanari 1968) stated the experimental determined vapour pressure of 0.0488 Pa at 25 °C for the organic acid `decanoic acid´ (CAS# 334-48-5; please refer to the respective study record). For neodecanoic acid (CAS# 26896-20-8) no handbook data were available, the vapour pressure (1.96 Pa) was estimated by a QSAR calculation (EPI Suite TM v. 4.11 (2012), MPBPWIN v.1.43) with the Modified Grain Method.
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 zinc neodecanoate, basic 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 acid and consequently to a much lower vapour pressure. 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.

Based on the above, the vapour pressure of zinc neodecanoate, basic is considered to be negligible based on the fact that
(i) the vapour pressure of the corresponding acid is already very low (see above) and
(ii) 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 zinc neodecanoate, basic 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.

Reference 2

Endpoint:

vapour pressure

Type of information:

(Q)SAR

Adequacy of study:

weight of evidence

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: Mpbpwin v1.43 (included in EPI Suite v 4.11 by U.S. EPA)

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: calculation

Temp.:

25 °C

Vapour pressure:

1.96 Pa

Remarks on result:

other: EPI Suit estimation: Modified Grain Method

SMILES: O=C(C(CCC(C)C)(CC)C)(O)

Chem: Neodecanoic acid

Molecular formular: C10H20O2

Molecular weight: 172.27 g/mol

Vapour pressure estimation (25 °C):

(Using BP: 252.05 °C (estimated))

(Using MP: 48.11 °C (estimated))

Modified Grain Method: VP: 1.96 Pa

Conclusions:

MPBPVP™, Vapour pressure of Modified Grain Method; EPI Suite™ stated the following estimated vapour pressures for Neodecanoic acid (CAS # 26896-20-8) at 25 °C: Estimated vapour pressure: 1.96 Pa at 25 °C.

Reference 3

Endpoint:

vapour pressure

Type of information:

other: handbook data

Adequacy of study:

weight of evidence

Reliability:

2 (reliable with restrictions)

Rationale for reliability incl. deficiencies:

data from handbook or collection of data

Qualifier:

no guideline followed

Principles of method if other than guideline:

Not applicable - Handbook data

GLP compliance:

not specified

Type of method:

other: not specified

Temp.:

25 °C

Vapour pressure:

0.049 Pa

Remarks on result:

other: handbook data

Conclusions:

The vapour pressure of decanoic acid based on handbook data is 0.0488 Pa at 25 °C.

Description of key information

The volatility of the substance zinc neodecanoate, basic is considered to be negligible.

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 reasons if calculations indicate that the value is significantly less than 10^-5 Pa. The substance zinc neodecanoate, basic is a liquid substance (salts of an organic acid and an inorganic cation) with a melting point of <-20 °C. In view of this, the volatility of this substance can therefore be safely assumed to be negligible, i.e. below the level of relevance (10^-5 Pa).

For purposes of comparison, handbook data (Baccanari 1968) stated the experimental determined vapour pressure of 0.0488 Pa at 25 °C for the organic acid `decanoic acid´ (CAS# 334-48-5; please refer to the respective study record). For neodecanoic acid (CAS# 26896-20-8) no handbook data were available, the vapour pressure (1.96 Pa) was estimated by a QSAR calculation (EPI Suite TM v. 4.11 (2012), MPBPWIN v.1.43) with the Modified Grain Method.

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 zinc neodecanoate, basic 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 acid and consequently to a much lower vapour pressure. 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.

Based on the above, the vapour pressure of zinc neodecanoate, basic is considered to be negligible based on the fact that

(i) the vapour pressure of the corresponding acid is already very low (see above) and

(ii) 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 zinc neodecanoate, basic 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.