2-benzylideneheptanal

Endpoint summary

Description of key information

Hydrolysis

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.

Biodegradation in water

Biodegradation study was conducted for 28 days for evaluating the percentage biodegradability of test substance (2E)-2-(phenylmethylidene)heptanal (CAS no. 122-40-7) under aerobic conditions (A. M. Api et. al, 2015).The study was performed according to OECD Guideline 301 F (Ready Biodegradability: Manometric Respirometry Test). Concentration of inoculum i.e, sludge used was 30 mg/l and initial test substance conc. used in the study was 100 mg/l, respectively. Aniline was used as a reference substance for the study. Test vessel involve theBottle 1 & 2: Basal culture medium + activated sludge 30 mg/l + test chemical (100 mg/l); Bottle 3: Basal culture medium + activated sludge 30mg/l+ aniline (100mg/l) and Bottle 4: Basal culture medium + activated sludge 30 mg/l. Reference substance undergoes 61% degradation in 28 days.The percentage degradation of test substance (2E)-2-(phenylmethylidene)heptanalwas determined to be 90% by BOD parameter in 28 days.Thus, based on percentage degradation, (2E)-2 -(phenylmethylidene)heptanal is considered to be readily biodegradable in nature.

Biodegradation in water and sediment

Estimation Programs Interface (EPI Suite, 2017) prediction model was run to predict the half-life in water and sediment for the test compound (2E)-2-(phenylmethylidene)heptanal (CAS No: 122-40-7). If released in to the environment, 24.5% of the chemical will partition into water according to the Mackay fugacity model level III and the half-life period of (2E)-2-(phenylmethylidene)heptanal in water is estimated to be 15 days (360 hrs). The half-life (15 days estimated by EPI suite) indicates that the chemical (2E)-2 -(phenyl methylidene)heptanal is not persistent in water and the exposure risk to aquatic animals is moderate to low whereas the half-life period of (2E)-2-(phenylmethylidene)heptanal in sediment is estimated to be 135 days (3240 hrs). However, as the percentage release of test chemical into the sediment is less than 1% (i.e, reported as 0.625%), indicates that test chemical (2E)-2-(phenylmethylidene)heptanal is not persistent in sediment.

Biodegradation in soil

The half-life period of test chemical (2E)-2-(phenylmethylidene)heptanal (CAS No: 122-40-7) in soil was estimated using Level III Fugacity Model by EPI Suite version 4.1 estimation database (EPI suite, 2017). If released into the environment, 74.5% of the chemical will partition into soil according to the Mackay fugacity model level III. The half-life period of (2E)-2-(phenylmethylidene)heptanal in soil is estimated to be 30 days (720 hrs). Based on this half-life value of test chemical (2E)-2-(phenylmethylidene)heptanal, it is concluded that the chemical (2E)-2-(phenylmethylidene)heptanal is not persistent in the soil environment and the exposure risk to soil dwelling animals is moderate to low.

Bioaccumulation: aquatic/sediment

The bioaccumulation study in fish was conducted for estimating the BCF (bioaccumulation factor) value of test chemical (2E)-2 -(phenylmethylidene)heptanal (CAS no. 122-40-7). The bioaccumulation factor (BCF) value was calculated using an estimated log Kow of 4.07 and a regression derived equation. The BCF (bioaccumulation factor) value of (2E)-2 -(phenylmethylidene)heptanal was determined to be 586 dimensionless, which does not exceed the bioconcentration threshold of 2000, indicating that the chemical (2E)-2 -(phenylmethylidene)heptanal is considered to be non-accumulative in aquatic organisms.

Adsorption / desorption

The adsorption coefficient Koc in soil and in sewage sludge 2 -benzylideneheptanal (CAS No.122 -40 -7) was determined by the Reverse Phase High Performance Liquid Chromatographic method according to OECD Guideline No. 121 for testing of Chemicals(Sustainability Support Services (Europe) AB, study no. 122-40-7/01/2017/KOC, 2017). The solutions of the test substance and reference substances were prepared in appropriate solvents. A test item solution was prepared by accurately pipetting 4 microlitre of test item and diluted with MeOH up to 10 ml. Thus, the test solution concentration was 388 mg/l (by considering its density). The pH of test substance was 6.2. Each of the reference substance and test substance were analysed by HPLC at 210 nm. After equilibration of the HPLC system, Urea was injected first, the reference substances were injected in duplicate, followed by the test chemical solution in duplicate. Reference substances were injected again after test sample, no change in retention time of reference substances was observed. Retention time tR were measured, averaged and the decimal logarithms of the capacity factors k were calculated. The graph was plotted between log Koc versus log k(Annex - 2).The linear regression parameter of the relationship log Koc vs log k were also calculated from the data obtained with calibration samples and therewith, log Koc of the test substance was determined from its measured capacity factor. The reference substances were chosen according to functional similarity with the test substance and calibration graph was prepared. The reference substances were 2 -nitrophenol, Nitrobenzene, 4-Nitrobenzamide, N,N-dimethylbenzamide, N-methylbenzamide, Benzamide having Koc value ranging from 1.239 to 2.47 The Log Koc value was determined to be 2.989 ± 0.003at 25°C. This log Koc value indicates that the substance 2 -benzylideneheptanal has a moderate sorption to soil and sediment and therefore have slow migration potential to ground water.

Additional information

Hydrolysis

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.

Biodegradation in water

Various experimental studies for the target compound (2E)-2 -(phenylmethylidene)heptanal (CAS No. 122-40-7) were reviewed for the biodegradation end point which are summarized as below:

 

In an experimental key study from peer reviewed journal (A. M. Api et. al, 2015), biodegradation experiment was conducted for 28 days for evaluating the percentage biodegradability of test substance (2E)-2-(phenylmethylidene)heptanal (CAS no. 122-40-7) under aerobic conditions. The study was performed according to OECD Guideline 301 F (Ready Biodegradability: Manometric Respirometry Test). Concentration of inoculum i.e, sludge used was 30 mg/l and initial test substance conc. used in the study was 100 mg/l, respectively. Aniline was used as a reference substance for the study. Test vessel involve the Bottle 1 & 2: Basal culture medium + activated sludge 30 mg/l + test chemical (100 mg/l); Bottle 3: Basal culture medium + activated sludge 30mg/l+ aniline (100mg/l) and Bottle 4: Basal culture medium + activated sludge 30 mg/l. Reference substance undergoes 61% degradation in 28 days. The percentage degradation of test substance (2E)-2-(phenylmethylidene)heptanel was determined to be 90% by BOD parameter in 28 days.Thus, based on percentage degradation, (2E)-2 -(phenylmethylidene)heptanal is considered to be readily biodegradable in nature.

 

In an supporting study from authoritative database (J-CHECK, 2017), biodegradation experiment was conducted for 28 days for evaluating the percentage biodegradability of test substance (2E)-2-(phenylmethylidene)heptanal (CAS no. 122-40-7).The study was performed according to OECD Guideline 301 C (Ready Biodegradability: Modified MITI Test (I)). Concentration of inoculum i.e, sludge used was 30 mg/l and initial test substance conc. used in the study was 100 mg/l, respectively. The percentage degradation of test substance (2E)-2-(phenylmethylidene)heptanal was determined to be 51 and 81% by BOD and TOC removal parameter in 28 days. Thus, based on percentage degradation, (2E)-2 -(phenylmethylidene)heptanal is considered to be readily biodegradable in nature.

 

Another biodegradation study was conducted according to OECD Guideline 301 B (Ready Biodegradability: CO2 Evolution Test) under aerobic condition for 28 days for evaluating the percentage biodegradability of test substance (2E)-2-(phenylmethylidene)heptanal (CAS no. 122-40-7) (HSDB, 2017). Secondary effluent from an unacclimatized activated sludge was used as a test inoculum. 10-day window criteria has been fulfilled. The percentage degradation of test substance (2E)-2-(phenylmethylidene)heptanal was determined to be 10 and 65% by CO2 evolution parameter after 10 and 28 days, respectively. Thus, based on percentage degradation, (2E)-2-(phenylmethylidene)heptanal is considered to be readily biodegradable in nature.

 

In an supporting study from peer reviewed journal (A.M. Api et. al, 2015),biodegradation study was conducted for 28 days for evaluating the percentage biodegradability of test substance (2E)-2-(phenylmethylidene)heptanal (CAS no. 122-40-7). The study was performed according to OECD Guideline 301 B (Ready Biodegradability: CO2 Evolution Test). The percentage degradation of test substance (2E)-2 -(phenylmethylidene) heptanal was determined to be 70.5% by CO2 evolution parameter in 28 days. Thus, based on percentage degradation, (2E)-2 -(phenylmethylidene)heptanal is considered to be readily biodegradable in nature.

 

For the target chemical(2E)-2-(phenylmethylidene)heptanal(CAS No. 122-40-7), Biodegradation study was conducted according to Commission Directive 79/831/EWG annex V part C method for 28 days for evaluating the percentage biodegradability of test substance (2E)-2-(phenylmethylidene)heptanal (A.M. Api et. al, 2015). The percentage degradation of test substance (2E)-2-(phenylmethylidene)heptanal was determined to be41% in 28 days. Thus, based on percentage degradation, (2E)-2 -(phenylmethylidene)heptanal is considered to be inherently biodegradable in nature.

 

On the basis of above results for target chemical (2E)-2 -(phenylmethylidene)heptanal (from peer reviewed journal, authoritative database J-CHECK and HSDB, 2017), it can be concluded that the test substance (2E)-2 -(phenylmethylidene)heptanal can be expected to be readily biodegradable in nature.

Biodegradation in water and sediment

Various predicted data for the target compound (2E)-2 -(phenylmethylidene)heptanal (CAS No. 122-40-7) were reviewed for the biodegradation in water and sediment end point which are summarized as below:

 

In aprediction done using the Mackay fugacity model level III of Estimation Programs Interface (EPI Suite, 2017) was run to predict the half-life in water and sediment for the test compound (2E)-2-(phenylmethylidene)heptanal (CAS No: 122-40-7). If released in to the environment, 24.5% of the chemical will partition into water according to the Mackay fugacity model level III and the half-life period of (2E)-2-(phenylmethylidene)heptanal in water is estimated to be 15 days (360 hrs). The half-life (15 days estimated by EPI suite) indicates that the chemical (2E)-2 -(phenyl methylidene)heptanal is not persistent in water and the exposure risk to aquatic animals is moderate to low whereas the half-life period of (2E)-2-(phenylmethylidene)heptanal in sediment is estimated to be 135 days (3240 hrs). However, as the percentage release of test chemical into the sediment is less than 1% (i.e, reported as 0.625%), indicates that test chemical (2E)-2-(phenylmethylidene)heptanal is not persistent in sediment.

 

In a supporting study from secondary source (Robust Summaries & Test Plans: Cinnamyl Derivatives: Revised Summaries, 2005), half-life of the chemical (2E)-2 -(phenylmethylide ne)heptanal (CAS No: 122-40-7) in water and sediment was estimated by using Mackay EQC Fugacity Level III. The following values has been used in the Mackay EQC Fugacity Level III for the estimating the half-life value. They are water solubility: 8.5 mg/l, vapour pressure: 0.0012 mm Hg, log Kow: 4.7 and melting point: 80°C, repsecitvely. If released into the environment, 32.6% of the chemical will partition into water according to the Mackay EQC Fugacity Level III and the half-life period of (2E)-2 -(phenylmethylidene)heptanal in water is estimated to be 15 days (360 hrs). The half-life (15 days estimated by Mackay EQC Fugacity Level III) indicates that the chemical (2E)-2 -(phenyl methylidene)heptanal is not persistent in water and the exposure risk to aquatic animals is moderate to low whereas the half-life period of (2E)-2-(phenylmethylidene)heptanal in sediment is estimated to be 58.33 days (1400 hrs). Based on this half-life value of test chemical (2E)-2-(phenylmethylidene)heptanal, it is concluded that the chemical (2E)-2-(phenylmethylidene)heptanal is not persistent in the sediment environment and the exposure risk to soil dwelling animals is moderate to low.

 

On the basis of above results for target chemical (2E)-2 -(phenylmethylidene)heptanal (from EPI suite, 2017 and secondary source), it can be concluded that the test substance (2E)-2 -(phenylmethylidene)heptanal is not persistent in the water and sediment environment and therefore the exposure risk to aquatic and soil dwelling animals is moderate to low.

Biodegradation in soil

Various predicted data for the target compound (2E)-2-(phenylmethylidene)heptanal (CAS No. 122-40-7) were reviewed for the biodegradation in soil end point which are summarized as below:

 

The half-life period of test chemical (2E)-2-(phenylmethylidene)heptanal (CAS No: 122-40-7) in soil was estimated using Level III Fugacity Model by EPI Suite version 4.1 estimation database (EPI suite, 2017). If released into the environment, 74.5% of the chemical will partition into soil according to the Mackay fugacity model level III. The half-life period of (2E)-2-(phenylmethylidene)heptanal in soil is estimated to be 30 days (720 hrs). Based on this half-life value of test chemical (2E)-2-(phenylmethylidene)heptanal, it is concluded that the chemical (2E)-2-(phenylmethylidene)heptanal is not persistent in the soil environment and the exposure risk to soil dwelling animals is moderate to low.

In a supporting study from secondary source (Robust Summaries & Test Plans: Cinnamyl Derivatives: Revised Summaries, 2005),half-life of the chemical (2E)-2 -(phenylmethylid ene)heptanal (CAS No: 122 -40 -7) in soil was estimated by using Mackay EQC Fugacity Level III. The following values has been used in the Mackay EQC Fugacity Level III for the estimating the half-life value. They are water solubility: 8.5 mg/l, vapour pressure: 0.0012 mm Hg, log Kow: 4.7 and melting point: 80°C, repsecitvely. If released into the environment, 57.3% of the chemical will partition into soil according to the Mackay EQC Fugacity Level III. The half-life period of (2E)-2 -(phenylmethylidene)heptanal in soil is estimated to be 15 days (360 hrs). Based on this half-life value of test chemical (2E)-2 -(phenylmethylidene)heptanal, it is concluded that the chemical (2E)-2 -(phenylmethylidene)heptanal is not persistent in the soil environment and the exposure risk to soil dwelling animals is moderate to low.

On the basis of above results for target chemical(2E)-2-(phenylmethylidene)heptanal(from EPI suite, 2017 and secondary source), it can be concluded that the test substance (2E)-2 -(phenylmethylidene)heptanalis not persistent in the soil environment and therefore the exposure risk to soil dwelling animals is moderate to low.

On the basis of available information, the test substance (2E)-2 -(phenylmethylidene)heptanal can be considered to be readily biodegradable in nature.

Bioaccumulation: aquatic/sediment

Experimental study and various predicted data for the target compound (2E)-2 -(phenylmethylidene)heptanal (CAS No. 122-40-7) and various supporting studies for its read across substance were reviewed for the bioaccumulation end point which are summarized as below:

 

In an experimental key study from authoritative database (HSDB, 2017), bioaccumulation experiment in fish was conducted for estimating the BCF (bioaccumulation factor) value of test chemical (2E)-2 -(phenylmethylidene)heptanal (CAS no. 122-40-7). The bioaccumulation factor (BCF) value was calculated using an estimated log Kow of 4.07 and a regression derived equation. The BCF (bioaccumulation factor) value of (2E)-2 -(phenylmethylidene)heptanal was determined to be 586 dimensionless.

 

In aprediction done using theBCFBAF Program(v3.01) of Estimation Programs Interface (EPI Suite, 2017) was used to predict the bioconcentration factor (BCF) of test chemical (2E)-2-(phenylmethylidene)heptanal (CAS No. 122 -40 -7). The bioconcentration factor (BCF) of (2E)-2-(phenylmethylidene)heptanal was estimated to be 334 L/kg whole body w.w (at 25 deg C).

 

SciFinder database (American Chemical Society (ACS), 2017) was used for predicting the bioconcentration factor (BCF) of test chemical (2E)-2-(phenylmethylidene)heptanal (CAS No. 122 -40 -7). The bioconcentration factor (BCF) of (2E)-2-(phenylmethylidene)heptanal was estimated to be 1200 (at 25 deg C).

 

In a supporting study from authoritative database (HSDB, 2017) for the read across chemical Benzaldehyde (CAS no. 100-52-7), bioaccumulation experiment in fish was conducted for estimating the BCF (bioaccumulation factor) value of read across chemical benzaldehyde. The bioaccumulation factor (BCF) value was calculated using a log Kow of 1.48 and a regression derived equation. The BCF (bioaccumulation factor) value of benzaldehyde was determined to be 4.4 dimensionless.

 

Another bioaccumulation study in fish was conducted for estimating the BCF (bioaccumulation factor) value of read across chemical (2E)-3 -phenylprop-2 -enal (CAS no. 104 -55 -2) (HSDB, 2017). The bioaccumulation factor (BCF) value was calculated using a log Kow of 1.9 and a regression derived equation. The BCF (bioaccumulation factor) value of (2E)-3 -phenylprop-2 -enal was determined to be 8 dimensionless.

 

In a supporting study from authoritative database (J-CHECK, 2017) for the read across chemical 4-butylbenzaldehyde (CAS no. 1200-14-2), bioaccumulation experiment was conducted on test organism Cyprinus carpio for 6 weeks for evaluating the bioconcentration factor (BCF value) of substance 4 -butylbenzaldehyde under static conditions. Test chemical nominal conc. used for the study were 0.05 mg/l and 0.005 mg/l (w/v), respectively. Range finding study involve the TLm (48 hr) 64.2 mg/l on Rice fish (Oryzias latipes). Lipid content of the test organism was determined to be 3.8%.The bioconcentration factor (BCF value) of substance 4 -butylbenzaldehyde on Cyprinus carpio was determined to be < 2.4 L/Kg at a conc. of 0.05 mg/l and < 24 L/Kg at a conc. of 0.005 mg/l, respectively.

 

On the basis of above results for target chemical(2E)-2-(phenylmethylidene)heptanal(from authoritative database HSDB, EPI suite and Scifinder,2017) and for its read across substance (from authoritative database HSDB and J-CHECK, 2017), it can be concluded that the BCF value of test substance(2E)-2-(phenylmethylidene)heptanal ranges from 586 – 1200 which does not exceed the bioconcentration threshold of 2000, indicating that the chemical (2E)-2-(phenylmethylidene)heptanal is not expected to bioaccumulate in the food chain.

Adsorption / desorption

Various experimental studies for the target compound (2E)-2-(phenylmethylidene)heptanal(CAS No. 122-40-7) were reviewed for the adsorption end point which are summarized as below:

 

In an experimental key study (Sustainability Support Services (Europe) AB, study no. 122-40-7/01/2017/KOC, 2017), the adsorption coefficient Koc in soil and in sewage sludge 2 -benzylideneheptanal (CAS No.122 -40 -7) was determined by the Reverse Phase High Performance Liquid Chromatographic method according to OECD Guideline No. 121 for testing of Chemicals. The solutions of the test substance and reference substances were prepared in appropriate solvents. A test item solution was prepared by accurately pipetting 4 microlitre of test item and diluted with MeOH up to 10 ml. Thus, the test solution concentration was 388 mg/l (by considering its density). The pH of test substance was 6.2. Each of the reference substance and test substance were analysed by HPLC at 210 nm. After equilibration of the HPLC system, Urea was injected first, the reference substances were injected in duplicate, followed by the test chemical solution in duplicate. Reference substances were injected again after test sample, no change in retention time of reference substances was observed. Retention time tR were measured, averaged and the decimal logarithms of the capacity factors k were calculated. The graph was plotted between log Koc versus log k(Annex - 2).The linear regression parameter of the relationship log Koc vs log k were also calculated from the data obtained with calibration samples and therewith, log Koc of the test substance was determined from its measured capacity factor. The reference substances were chosen according to functional similarity with the test substance and calibration graph was prepared. The reference substances were 2 -nitrophenol, Nitrobenzene, 4-Nitrobenzamide, N,N-dimethylbenzamide, N-methylbenzamide, Benzamide having Koc value ranging from 1.239 to 2.47 The Log Koc value was determined to be 2.989 ± 0.003at 25°C. This log Koc value indicates that the substance 2 -benzylideneheptanal has a moderate sorption to soil and sediment and therefore have slow migration potential to ground water.

 

Another adsorption experiment was conducted for estimating the adsorption coefficient (Koc) value of test chemical (2E)-2 -(phenylmethylidene)heptanal (CAS no. 122 -40 -7) (HSDB and PubChem, 2017). The adsorption coefficient (Koc) value was calculated using a structure estimation method based on molecular connectivity indices. The adsorption coefficient (Koc) value of test substance (2E)-2 -(phenylmethylidene)heptanal was estimated to be 680 (Log Koc = 2.83).

 

On the basis of above overall results for target chemical(2E)-2-(phenylmethylidene)heptanal(from study report and authoritative databases HSDB and PubChem, 2017), it can be concluded that the Koc value of test substance(2E)-2-(phenylmethylidene)heptanal ranges from 680 –974.98indicating that the test chemical (2E)-2-(phenylmethylidene)heptanalhas a moderate sorption to soil and sediment and therefore have slow migration potential to ground water.