Allyl 2-cyanoacrylate

Water solubility

Administrative data

Endpoint:

water solubility

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:

SOFTWARE
ACD/Percepta

2. MODEL (incl. version number)
ACD/Labs Release 2020.2.0

3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
SMILES : C=C(C#N)C(=O)OCC=C

4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
LogS module simulates the full solubility-pH profile. Prediction results are presented in two ways – an easy to navigate and interpret graph and a list of LogS predictions at discrete pH values. Initially this list is populated by the solubility predictions at physiologically relevant pH conditions; however it is fully customizable via the ability to add or remove the predictions at any pH value.

Features
## Estimates the solubility in pure water and pH value of the resulting solution
## Estimates the solubility-pH profile and calculates LogS values at various physiological pHs

Introduction to Aqueous Solubility

The aqueous solubility of a chemical may be defined as the maximum amount of the chemical that will dissolve in pure water at a specified temperature. Above this concentration, two phases will exist if the organic chemical is a solid or a liquid at the system temperature: a saturated aqueous solution and a solid or liquid organic phase.

ACD/Percepta predicts three types of solubility:
## solubility as a function of pH (logS);
## solubility observed when adding pure compound to unbuffered water (logSw);
## intrinsic solubility or solubility for neutral form of compound (logS0).

The overall solubility in buffer at given pH is a function of the intrinsic solubility of the compound and its extent of ionization at that pH. Hence, the particular setup for logS predictions depends on the combination of settings for calculating logS0 and pKa.

Algorithms for Calculating Intrinsic Solubility

To calculate the solubility of the neutral form of a given chemical structure (logS0), one of the two available ACD/LogS0 models (Classic or GALAS), that is set as a Default LogP model is used. More information about ACD/LogS0 algorithm may be found in the ACD/LogS0 GALAS Technical information section.

ACD/LogS0 Classic algorithm has the following features:
## Compounds subdivided into classes with separate prediction equations for each, including new parameters for internal hydrogen bonds.
## The following parameters are used in correlation equations: boiling point, logP/logD, MW, Molar Volume (MV), Hydrogen Bonding (number of H-acceptors and H-donors in the molecule), and refractive index.

Algorithms for Calculating the Extent of Ionization

The ionization constants of the considered molecules are calculated using one of the two available pKa prediction algorithms (Classic or GALAS) that is set as a Default pKa model in ACD/Percepta settings. Further details of these algorithms may be found in the ACD/pKa Technical information section.

Data source

Reference

Title:

ACD/Labs Release 2020.2.0

Year:

2021

Bibliographic source:

ACD/Percepta Water solubility

Materials and methods

Test guideline

Guideline:

other: REACH Guidance on QSARs R.6

Test material

Test material information

1

Reference substance name:

Allyl 2-cyanoacrylate

EC Number:

230-796-7

EC Name:

Allyl 2-cyanoacrylate

Cas Number:

7324-02-9

Molecular formula:

C7H7NO2

IUPAC Name:

prop-2-en-1-yl 2-cyanoprop-2-enoate

Test material form:

liquid

Specific details on test material used for the study:

C=C(C#N)C(=O)OCC=C

Results and discussion

Water solubility

Key result

Water solubility:

13.4 g/L

Temp.:

25 °C

pH:

7

Applicant's summary and conclusion

Conclusions:

ACD/Labs predicted that allyl 2-cyanoacrylate has a water solubility of 13.4 g/L.