Poly(oxy-1,2-ethanediyl), α-(carboxymethyl)-ω-hydroxy-, C16-18 (even numbered) and C18-unsatd. alkyl ethers

Acute Toxicity: inhalation

Administrative data

Endpoint:

acute toxicity: inhalation

Data waiving:

study scientifically not necessary / other information available

Justification for data waiving:

the study does not need to be conducted because exposure of humans via inhalation is not likely taking into account the vapour pressure of the substance and/or the possibility of exposure to aerosols, particles or droplets of an inhalable size

Cross-reference

Cross-reference 1

Reason / purpose for cross-reference:

data waiving: supporting information

Reference

Endpoint:

vapour pressure

Data waiving:

study technically not feasible

Justification for data waiving:

other:

Justification for type of information:

According to supporting QSAR calculations, the vapour pressure of the main component with higher vapour pressure, C16' Alkylethercarboxylic Acid, is 8.49E-008 Pa (Modified Grain method). Compared to the the much higher vapour pressuer of residual solvent (i.e. water) the vapour pressure of the main components of the active substance cannot be measured.

Reason / purpose for cross-reference:

data waiving: supporting information

Cross-reference 2

Reason / purpose for cross-reference:

data waiving: supporting information

Reference

Endpoint:

vapour pressure

Type of information:

(Q)SAR

Adequacy of study:

supporting study

Reliability:

4 (not assignable)

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:

1. SOFTWARE
EPIWEB

2. MODEL (incl. version number)
Vapor Pressure Estimations (MPBPVP v1.43)

3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
CCCCCCCCC=CCCCCCCCCOCCOCCOCC(=O)(O)

4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
The model is seen by the community as relatively robust and reliable tool for the estimation of the order of magnitude of vapour pressure.
The method is based on the estimation of the boiling point by a group contribution approach and the subsequent calculation of vapour pressure by the Antoine method and the modified Grain method.

Temp.:

25 °C

Vapour pressure:

0 Pa

Temp.:

25 °C

Vapour pressure:

0 Pa

Conclusions:

The vapour pressure of the molecular entity "Poly(oxy-1,2-ethanediyl), α-(carboxymethyl)-ω -[(9Z)-9-hexadecenyloxy]-", with 2 ethoxy units and C16' Alkyl, was calculated by QSAR to be at 25 °C:
4.21E-006 Pa (Antoine Method) and 2.77E-005 Pa (Modified Grain Method). This molecular entity has a higher vapour pressure than the main component and thus can seen as being a worst case.

Executive summary:

The vapour pressure of the molecular entity "Poly(oxy-1,2-ethanediyl), α-(carboxymethyl)-ω -[(9Z)-9-hexadecenyloxy]-", with 2 ethoxy units and C16' Alkyl, was calculated by QSAR to be at 25 °C:

4.21E-006 Pa (Antoine Method) and 2.77E-005 Pa (Modified Grain Method). This molecular entity has a higher vapour pressure than the main component and thus can seen as being a worst case.