2-benzylideneheptanal

Hydrolysis

Link to relevant study record(s)

Reference

Endpoint:

hydrolysis

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 limited documentation / justification

Justification for type of information:

The supporting QMRF report has been attached

Qualifier:

according to guideline

Guideline:

other: as mentioned below

Principles of method if other than guideline:

The data is predicted using the OECD QSAR toolbox version 3.4.

GLP compliance:

not specified

Specific details on test material used for the study:

- Name of test material: (2E)-2-(phenylmethylidene)heptanal
- Molecular formula: C14H18O
- Molecular weight: 202.2952 g/mol
- Smiles notation: c1(\C=C(\CCCCC)C=O)ccccc1
- InChl: 1S/C14H18O/c1-2-3-5-10-14(12-15)11-13-8-6-4-7-9-13/h4,6-9,11-12H,2-3,5,10H2,1H3/b14-11-
- Substance type: Organic
- Physical state: Liquid

Radiolabelling:

not specified

Analytical monitoring:

not specified

Transformation products:

not specified

Key result

DT50:

224.321 d

Type:

other: estimated data

Remarks on result:

other: Other details not known

Estimation method: Takes average value from the 6 nearest neighbours
Domain  logical expression:Result: In Domain

((((("a" or "b" or "c" or "d" or "e" )  or "f" or "g" )  and "h" )  and ("i" and ( not "j") )  )  and ("k" and "l" )  )

Domain logical expression index: "a"

Referential boundary: The target chemical should be classified as Aldehydes (Acute toxicity) by US-EPA New Chemical Categories

Domain logical expression index: "b"

Referential boundary: The target chemical should be classified as AN2 AND AN2 >> Nucleophilic addition to alpha, beta-unsaturated carbonyl compounds AND AN2 >> Nucleophilic addition to alpha, beta-unsaturated carbonyl compounds >> Alpha, Beta-Unsaturated Aldehydes AND AN2 >> Schiff base formation AND AN2 >> Schiff base formation >> Alpha, Beta-Unsaturated Aldehydes by DNA binding by OASIS v.1.4

Domain logical expression index: "c"

Referential boundary: The target chemical should be classified as Low reactive OR Low reactive >> alpha-alkyl cinnamaldehyde derivatives by DPRA Cysteine peptide depletion ONLY

Domain logical expression index: "d"

Referential boundary: The target chemical should be classified as AN2 OR AN2 >> Michael addition to activated double bonds OR AN2 >> Michael addition to activated double bonds >> alpha,beta-Unsaturated Carbonyls and Related Compounds OR Michael addition OR Michael addition >> Michael addition on alpha,beta-Unsaturated carbonyl compounds OR Michael addition >> Michael addition on alpha,beta-Unsaturated carbonyl compounds >> alpha,beta-Aldehydes  OR Schiff base formation OR Schiff base formation >> Schiff base formation with carbonyl compounds OR Schiff base formation >> Schiff base formation with carbonyl compounds >> Aldehydes by Protein binding by OASIS v1.4 ONLY

Domain logical expression index: "e"

Referential boundary: The target chemical should be classified as Michael addition OR Michael addition >> Polarised Alkenes OR Michael addition >> Polarised Alkenes >> Polarised alkene - aldehydes OR Schiff Base Formers OR Schiff Base Formers >> Direct Acting Schiff Base Formers OR Schiff Base Formers >> Direct Acting Schiff Base Formers >> Mono-carbonyls by Protein binding by OECD ONLY

Domain logical expression index: "f"

Referential boundary: The target chemical should be classified as Aldehydes by Acute aquatic toxicity MOA by OASIS

Domain logical expression index: "g"

Referential boundary: The target chemical should be classified as Vinyl/Allyl Aldehydes by Aquatic toxicity classification by ECOSAR

Domain logical expression index: "h"

Referential boundary: The target chemical should be classified as Bioavailable by Lipinski Rule Oasis ONLY

Domain logical expression index: "i"

Referential boundary: The target chemical should be classified as Group 14 - Carbon C AND Group 16 - Oxygen O by Chemical elements

Domain logical expression index: "j"

Referential boundary: The target chemical should be classified as Group 15 - Nitrogen N OR Group 16 - Sulfur S OR Group 17 - Halogens Cl OR Group 17 - Halogens F,Cl,Br,I,At OR Group 4 - Trans.Metals Ti,Zr,Hf by Chemical elements

Domain logical expression index: "k"

Parametric boundary:The target chemical should have a value of Molecular weight which is >= 100 Da

Domain logical expression index: "l"

Parametric boundary:The target chemical should have a value of Molecular weight which is <= 204 Da

Validity criteria fulfilled:

not specified

Conclusions:

The estimated half-life of (2E)-2-(phenylmethylidene)heptanal was estimated to be 224 days, indicating that it is not hydrolysable.

Executive summary:

Hydrolysis of (2E)-2-(phenylmethylidene)heptanal (CAS no. 122 -40 -7) is predicted using OECD QSAR toolbox version 3.4 with logKow as the primary descriptor. The estimated half-life of (2E)-2-(phenylmethylidene)heptanal was estimated to be 224 days, indicating that it is not hydrolysable.

Description of key information

Hydrolysis of (2E)-2-(phenylmethylidene)heptanal (CAS no. 122 -40 -7) is predicted using OECD QSAR toolbox version 3.4 (2017) with logKow as the primary descriptor. The estimated half-life of (2E)-2-(phenylmethylidene)heptanal was estimated to be 224 days, indicating that it is not hydrolysable.

Key value for chemical safety assessment

Half-life for hydrolysis:

224 d

at the temperature of:

25 °C

Additional information

Predicted data for the target chemical (2E)-2-(phenylmethylidene)heptanal (CAS No. 122-40-7) and supporting study from authoritative database for its read across substance were reviewed for the hydrolysis end point which are summarized as below:

 

Hydrolysis of test chemical (2E)-2-(phenylmethylidene)heptanal (CAS no. 122 -40 -7) is predicted using OECD QSAR toolbox version 3.4 with logKow as the primary descriptor. The estimated half-life of (2E)-2-(phenylmethylidene)heptanal was estimated to be 224 days, indicating that it is not hydrolysable.

 

For the read across chemical 1,5-pentanedial (CAS no. 111-30-8), the half-life of the read across chemical 1,5-pentanedial was determined at different pH range. The study was performed according to OECD Guideline 111 (Hydrolysis as a Function of pH) at a temperature of 25°C. Chemical 1,5 -pentanedial was reported to be hydrolytically stable at pH 5 and 7 with decomposition at pH 9, respectively. The half-lives of 1,5 -pentanedial was determined to be 628, 394 and 63.8 days at pH 5, 7 and 9, respectively. Based on the half-life values, it is concluded that the chemical 1,5 -pentanedial is not hydrolysable.

 

On the basis of the above results for target chemical (2E)-2 -(phenylmethylidene)heptanal (fromOECD QSAR toolbox version 3.4, 2017) and for its read across substance (from authoritative database HSDB, 2017), it can be concluded that the target chemical (2E)-2 -(phenylmethylidene)heptanal is not hydrolysable.