4,4',4''-triaminotrityl alcohol

Endpoint summary

Description of key information

Biodegradation in water

Biodegradability of 4,4',4''-Triaminotrityl alcohol (CAS no. 467 -62 -9) is predicted using OECD QSAR toolbox version 3.4 (2017) with logKow as the primary descriptor. Test substance undergoes 0.286% degradation by BOD in 28 days. Thus, based on percentage degradation, the test chemical 4,4',4''-Triaminotrityl alcohol was estimated to be not readily biodegradable in water.

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 4,4',4''-Triaminotrityl alcohol (CAS No. 467 -62 -9). If released in to the environment, 7.96% of the chemical will partition into water according to the Mackay fugacity model level III and the half-life period of 4,4',4''-Triamino trityl alcohol in water is estimated to be 60 days (1440 hrs). The half-life 60 days estimated by EPI suite) indicates that the chemical is persistent in water and the exposure risk to aquatic animals is moderate to high whereas the half-life period of 4,4',4''-Triaminotrityl alcohol in sediment is estimated to be 541.66 days (13000 hrs). Based on this half-life value, it indicates that 4,4',4''-Triaminotrityl alcohol is persistent in sediment.

Biodegradation in soil

The half-life period of 4,4',4''-Triaminotrityl alcohol(CAS No. 467-62 -9) 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, 86.4% of the chemical will partition into soil according to the Mackay fugacity model level III. The half-life period of 4,4',4''-Triaminotrityl alcohol in soil is estimated to be 120 days (2880 hrs). Based on this half-life value of 4,4',4''-Triaminotrityl alcohol, it is concluded that the chemical is not persistent in the soil environment and the exposure risk to soil dwelling animals is moderate to low .

Bioaccumulation: aquatic/sediment

BCFBAF model (v3.01) of Estimation Programs Interface (EPI Suite, 2017) was used to predict the bioconcentration factor (BCF) of test chemical 4,4',4''-Triaminotrityl alcohol (CAS No. 467 -62 -9).The bioconcentration factor (BCF) of 4,4',4''-Triaminotrityl alcohol was estimated to be 5.518 L/kg whole body w.w (at 25 deg C) which does not exceed the bio concentration threshold of 2000, indicating that the chemical 4,4',4''-Triaminotrityl alcohol is not expected to bioaccumulate in the food chain.

Adsorption / desorption

The Soil Adsorption Coefficient i.e Koc value of test substance 4,4',4''-Triaminotrityl alcohol was estimated using Adsorption Coefficient module (v12.1.0.50374) program as Koc 1, 12.5, 46.4, 58.6, 60.1, 60.2, 60.3, 60.2, 59.3, 51.8 and 23.0 at pH range 0-4, 5, 6, 7, 8, 9, 10, 11, 12, 13 and 14, respectively (log Koc valuue ranges from 0 to 1.8 ± 1.0). This Koc value indicates that the test substance 4,4',4''-Triaminotrityl alcohol has a low sorption to soil and therefore have moderate migration potential to groundwater.

Additional information

Biodegradation in water

Various predicted data for the target compound 4,4',4''-Triaminotrityl alcohol(CAS No. 467-62-9) and supporting weight of evidence studies for its closest read across substance were reviewed for the biodegradation end point which are summarized as below:

 

In a prediction done by SSS (2017) using OECD QSAR toolbox version 3.4 with logKow as the primary descriptor, percentage biodegradability of test chemical4,4',4''-Triaminotrityl alcohol(CAS No. 467-62-9) was estimated.Test substance undergoes 0.286% degradation by BOD in 28 days. Thus, based on percentage degradation, the test chemical 4,4',4''-Triaminotrityl alcohol was estimated to be not readily biodegradable in water.

 

In another prediction using the Estimation Programs Interface Suite (EPI suite, 2017), the biodegradation potential of the test compound4,4',4''-Triaminotrityl alcohol(CAS No. 467-62-9) in the presence of mixed populations of environmental microorganisms was estimated.The biodegradability of the substance was calculated using seven different models such as Linear Model, Non-Linear Model, Ultimate Biodegradation Timeframe, Primary Biodegradation Timeframe, MITI Linear Model, MITI Non-Linear Model and Anaerobic Model (called as Biowin 1-7, respectively) of the BIOWIN v4.10 software. The results indicate that chemical 4,4',4''-Triaminotrityl alcohol is expected to be not readily biodegradable.

 

In a supporting weight of evidence study from authoritative database (J-CHECK, HSDB, 2017 and EnviChem, 2014) for the read across chemical 4, 4’- diaminodiphenylmethane (CAS no. 101-77-9), biodegradation experiment was conducted for 28 days for evaluating the percentage biodegradability of read across substance 4, 4’- diaminodiphenylmethane (CAS no. 101-77-9). The study was performed according to OECD Guideline 301 C (Ready Biodegradability: Modified MITI Test (I)) under aerobic conditions. 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 read across substance 4, 4’- diaminodiphenylmethane was determined to be 0 and 5% by BOD, TOC removal and HPLC parameter in 28 days. Thus, based on percentage degradation, 4, 4’- diaminodiphenylmethane is considered to be not readily biodegradable in nature.

 

Another biodegradation study was conducted for 28 days for evaluating the percentage biodegradability of read across substance 1,4-diaminobenzene (CAS no. 106-50-3) (J-CHECK, 2017). 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 substance 1,4 -diamino benzene was determined to be 5% by BOD parameter in 28 days. Thus, based on percentage degradation,1,4-diaminobenzene is considered to be not readily biodegradable in nature.

 

For the read across chemical 1,4-diaminobenzene (CAS no. 106-50-3) fromauthoritative database (HSDB, 2017),biodegradation study was conducted in a Warburg apparatus for 5 days for evaluating the percentage biodegradability of read across substance 1,4-diaminobenzene. The percentage degradation of substance 1,4-diaminobenzene was determined to be 0% by BOD, parameter in 5 days. Thus, based on percentage degradation,1,4 -diamino benzene is considered to be not readily biodegradable in nature.

 

On the basis of above results for target chemical 4,4',4''-Triaminotrityl alcohol(from OECD QSAR toolbox version 3.4 and EPI suite, 2017) and for its read across substance (from authoritative database J-CHECK, HSDB and EnviChem), it can be concluded that the test substance4,4',4''-Triaminotrityl alcohol can be expected to be not 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 4,4',4''-Triaminotrityl alcohol (CAS No. 467 -62 -9). If released in to the environment, 7.96% of the chemical will partition into water according to the Mackay fugacity model level III and the half-life period of 4,4',4''-Triamino trityl alcohol in water is estimated to be 60 days (1440 hrs). The half-life 60 days estimated by EPI suite) indicates that the chemical is persistent in water and the exposure risk to aquatic animals is moderate to high whereas the half-life period of 4,4',4''-Triaminotrityl alcohol in sediment is estimated to be 541.66 days (13000 hrs). Based on this half-life value, it indicates that 4,4',4''-Triaminotrityl alcohol is persistent in sediment.

Biodegradation in soil

The half-life period of 4,4',4''-Triaminotrityl alcohol(CAS No. 467-62 -9) 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, 86.4% of the chemical will partition into soil according to the Mackay fugacity model level III. The half-life period of 4,4',4''-Triaminotrityl alcohol in soil is estimated to be 120 days (2880 hrs). Based on this half-life value of 4,4',4''-Triaminotrityl alcohol, it is concluded that the chemical is not persistent in the soil environment and the exposure risk to soil dwelling animals is moderate to low .

On the basis of available information, the test substance 4,4',4''-Triaminotrityl alcohol can be considered to be not readily biodegradable in nature.

Bioaccumulation: aquatic/sediment

Various predicted data for the target compound 4,4',4''-Triaminotrityl alcohol (CAS No. 467-62-9) and supporting weight of evidence study for its read across substance were reviewed for the bioaccumulation end point which are summarized as below:

 

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 4,4',4''-Triaminotrityl alcohol (CAS No. 467 -62 -9).The bioconcentration factor (BCF) of 4,4',4''-Triaminotrityl alcohol was estimated to be 5.518 L/kg whole body w.w (at 25 deg C).

 

In an another prediction done by using Bio-concentration Factor (v12.1.0.50374) moduleACD (Advanced Chemistry Development)/I-Lab predictive module, 2017), theBCF over the pH scale of the test substance 4,4',4''-Triaminotrityl alcohol was estimated to be 1, 1.66, 2.09, 2.15, 2.12 and 1.85, 1 at pH range 1-5, 6, 7, 8-11, 12, 13 and 14, respectively.

 

Bioconcentration Factor (BCF) of test chemical 4,4',4''-Triaminotrityl alcohol was estimated using Chemspider database(ChemSpider, 2017). The bioconcentration factor of test substance 4,4',4''-Triaminotrityl alcohol was estimated to be 2.45 at pH 5.5 and 4.85 at pH 7.4, respectively.

 

Another predicted data was estimated usingSciFinder database (American Chemical Society (ACS), 2017) was used for predicting the bioconcentration factor (BCF) of test chemical 4,4',4''-Triaminotrityl alcohol (CAS No. 467 -62 -9). The bioconcentration factor (BCF) of 4,4',4''-Triaminotrityl alcohol was estimated to be 1 (at 25 deg C).

 

From CompTox Chemistry Dashboard using OPERA (OPEn (quantitative) structure-activity Relationship Application) V1.02 model in which calculation based on PaDEL descriptors (calculate molecular descriptors and fingerprints of chemical), the bioaccumulation i.e BCF for test substance 4,4',4''-Triaminotrityl alcohol was estimated to be 38.5 dimensionless . The predicted BCF result based on the 5 OECD principles.

 

In a supporting weight of evidence study from authoritative database (J-CHECK, HSDB, 2017 and EnviChem, 2014) for the read across chemical 4, 4’- diaminodiphenylmethane (CAS no.101-77-9), bioaccumulation experiment was conducted on test organism Cyprinus carpio for 6 weeks for evaluating the bioconcentration factor (BCF value) of 4, 4’- diaminodiphenylmethane (CAS no. 101-77-9).The study was performed according to other guideline "Bioaccumulation test of a chemical substance in fish or shellfish" provided in "the Notice on the Test Method Concerning New Chemical Substances", respectively. Cyprinus carpio was used as a test organism for the study. Test chemical nominal conc. used for the study were 0.2mg/land 0.02 mg/l, respectively. Test chemical solution was prepared in HCO-50.Analytical method involve the recovery ratio: Test water : 1st concentration area : 97.3 %, 2nd concentration area : 94.5 %, Fish : 76.1 %, - Limit of detection : Test water: 1st concentration area : 7.2 ppb, 2nd concentration area : 0.74 ppb, Fish : 0.06 ppm.Range finding study involve the TLm (48 hr) 32 mg/l (w/v) on Rice fish (Oryzias latipes). Lipid content of the test organism Cyprinus carpio was determined to be 4.5%. The bioconcentration factor (BCF value) of substance 4, 4’- diaminodiphenylmethane on Cyprinus carpio was determined to be in the range of 3-14 L/Kg at a conc. of 0.2 mg/l and 3.1-15 L/Kg at a conc. of 0.02 mg/l, respectively, which does not exceed the bioconcentration threshold of 2000, indicating that the chemical 4, 4’- diaminodiphenylmethane is not expected to bioaccumulate in the food chain.

 

For the read across chemical 4,4'-Diaminodiphenyl Ether (CAS no. 101-80-4), bioaccumulation study in fish was conducted for estimating the BCF (bioaccumulation factor) value of read across chemical 4,4'-Diaminodiphenyl Ether (HSDB, 2017). The bioaccumulation factor (BCF) value was calculated using a log Kow of 1.36 and a regression-derived equation. The estimated BCF (bioaccumulation factor) value of 4,4'-Diaminodiphenyl Ether was determined to be 4 dimensionless, which does not exceed the bioconcentration threshold of 2000, indicating that the chemical 4,4'-Diaminodiphenyl Ether is considered to be non-accumulative in aquatic organisms.

 

On the basis of above results for target chemical 4,4',4''-Triaminotrityl alcohol (from EPI suite, ACD labs,ChemSpider, SciFinder database and CompTox Chemistry Dashboard,  2017) and for its read across substance (from authoritative database J-CHECK and HSDB, 2017), it can be concluded that the BCF value of test substance4,4',4''-Triaminotrityl alcoholranges from 1.0 – 38.5 which does not exceed the bioconcentration threshold of 2000, indicating that the chemical 4,4',4''-Triaminotrityl alcohol is not expected to bioaccumulate in the food chain.

Adsorption / desorption

Various predicted data for the target compound 4,4',4''-Triaminotrityl alcohol (CAS No. 467-62-9) and supporting weight of evidence study for its read across substance were reviewed for the adsorption end point which are summarized as below:

 

The Soil Adsorption Coefficient i.e Koc value of test substance 4,4',4''-Triaminotrityl alcohol was estimated using Adsorption Coefficient module (v12.1.0.50374) program as Koc 1, 12.5, 46.4, 58.6, 60.1, 60.2, 60.3, 60.2, 59.3, 51.8 and 23.0 at pH range 0-4, 5, 6, 7, 8, 9, 10, 11, 12, 13 and 14, respectively (log Koc value ranges from 0 to 1.8 ± 1.0)(ACD (Advanced Chemistry Development)/I-Lab predictive module, 2017). This Koc value indicates that the test substance 4,4',4''-Triaminotrityl alcohol has a low sorption to soil and therefore have moderate migration potential to groundwater.

 

In an another prediction done by using ChemSpider Database (2017),the Soil Adsorption Coefficient i.e Koc value of test substance 4,4',4''-Triaminotrityl alcohol (CAS no. 467 -62 -9) was estimated. The adsorption coefficient (Koc) value of test substance 4,4',4''-Triaminotrityl alcohol was estimated to be 54.17 (Log Koc = 1.7337) at pH 5.5 and 107.43 (Log Koc = 2.0311) at pH 7.4, respectively. This Koc value indicates that the substance 4,4',4''-Triaminotrityl alcohol has a low sorption to soil and sediment and therefore have moderate migration potential to groundwater.

 

Additional soil adsorption coefficient i.e Koc value of test chemical4,4',4''-Triaminotrityl alcohol (CAS No. 467 -62 -9)was estimated using the SciFinder database (American Chemical Society (ACS), 2017). The soil adsorption coefficient i.e Koc value of 4,4',4''-Triaminotrityl alcohol was estimated to be 1.0, 6.54, 24.2, 30.6 and 31.4 at pH 1-4, 5, 6, 7 and 8-10, respectively (log Koc value ranges from 0 to 1.496 ) (at 25 deg C). This Koc value indicates that the substance 4,4',4''-Triaminotrityl alcohol has a negligible sorption to soil and sediment and therefore have rapid migration potential to ground water.

 

From CompTox Chemistry Dashboard using OPERA (OPEn (quantitative) structure-activity Relationship Application)  V1.02 model in which calculation based on PaDEL descriptors (calculate molecular descriptors and fingerprints of chemical), the adsorption coefficient i.e KOC for test substance 4,4',4''-Triaminotrityl alcohol was estimated to be 107 L/kg (log Koc = 2.029).The predicted KOC result based on the 5 OECD principles. This Koc value indicates that the substance 4,4',4''-Triaminotrityl alcohol has a low sorption to soil and sediment and therefore have moderate migration potential to ground water.

 

In a supporting weight of evidence study from authoritative database (HSDB, 2017) for the read across chemical 4,4'-Diaminodiphenyl Ether (CAS no.101-80-4), adsorption experiment was conducted for estimating the adsorption coefficient (Koc) value of read across chemical 4,4'-Diaminodiphenyl Ether. 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 4,4'-Diamino diphenyl Ether was estimated to be 450 (Log Koc = 2.653). This Koc value indicates that the substance 4,4'-Diaminodiphenyl Ether has a moderate sorption to soil and sediment and therefore have slow migration potential to ground water.

 

On the basis of above overall results for target chemical 4,4',4''-Triaminotrityl alcohol (from ACD labs,ChemSpider, SciFinder database and CompTox Chemistry Dashboard,2017) and for its read across substance (from authoritative database HSDB, 2017), it can be concluded that the Koc value of test substance4,4',4''-Triaminotrityl alcoholranges from30.6–107indicating that the test chemical4,4',4''-Triaminotrityl alcoholhas a negligible to low sorption to soil and sediment and therefore have rapid to moderate migration potential to ground water.