Xanthylium, 9-[2-(ethoxycarbonyl)phenyl]-3,6-bis(ethylamino)-2,7-dimethyl-, molybdatetungstatephosphate

Endpoint summary

Description of key information

Stability:

Hydrolysis:

The half life of hydrolysis of test chemical Xanthylium, 9-(2-(ethoxycarbonyl)phenyl)-3,6-bis(ethylamino)-2,7-dimethyl-, molybdatetungstatephosphate (CAS no. 12224-98-5) was estimated by using OECD QSAR tool box v3.3 and by using five closest read across chemicals with log kow as primary descriptor. The half life of hydrolysis of test chemical Xanthylium, 9-(2-(ethoxycarbonyl)phenyl)-3,6-bis(ethylamino)-2,7-dimethyl-, molybdatetungstatephosphate was estimated to be 102.107 days. Based on the value of half life of hydrolysis it is concluded that this test chemical is not hydrolysable.

Biodegradation:

Biodegradation in water:

Biodegradability of test chemical Xanthylium, 9-(2-(ethoxycarbonyl)phenyl)-3,6-bis(ethylamino)-2,7-dimethyl-, molybdatetungstatephosphate (CAS no. 12224 -98 -5) was determined by using OECD QSAR tool box v3.3 and five closest red across chemical with log Kow as primary descriptor. Percent biodegrdation of test chemical Xanthylium, 9-(2-(ethoxycarbonyl)phenyl)-3,6-bis(ethylamino)-2,7-dimethyl-, molybdatetungstatephosphate was determined to be 6.16 % by considering BOD as parameter  and microrganisms as inoculum in 28 days.

Biodegradation in water and sediments:

Estimation Programs Interface (EPI Suite, 2017) prediction model was run to predict the half-life in water and sediment for the test compound  Xanthylium, 9 -(2 -(ethoxycarbonyl)phenyl)-3,6 -bis(ethylamino)-2,7 -dimethyl-, molybdatetungstatephosphate (CAS No. 12224 -98 -5). If released in to the environment, 1.18% of the chemical will partition into water according to the Mackay fugacity model level III and the half-life period of Xanthylium, 9 -(2 -(ethoxycarbonyl)phenyl)-3,6 -bis(ethylamino)-2,7 -dimethyl-, molybdatetungstatephosphate 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 Xanthylium, 9 -(2 -(ethoxycarbonyl)phenyl)-3,6 -bis(ethylamino)-2,7 -dimethyl-, molybdatetungstatephosphate in sediment is estimated to be 541.66 days (13000 hrs). Based on this this half-life value of test chemical, it indicates that Xanthylium, 9 -(2 -(ethoxycarbonyl)phenyl)-3,6 -bis(ethylamino)-2,7 -dimethyl-, molybdatetungstatephosphate is persistent in sediment.

 

Biodegradation in soil:

The half-life period of Xanthylium, 9 -(2 -(ethoxycarbonyl)phenyl)-3,6 -bis(ethylamino)-2,7 -dimethyl-, molybdatetungstatephosphate (CAS No. 12224 -98 -5) 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, 41.1 % of the chemical will partition into soil according to the Mackay fugacity model level III. The half-life period of Xanthylium, 9 -(2 -(ethoxycarbonyl)phenyl)-3,6 -bis(ethylamino)-2,7 -dimethyl-, molybdatetungstatephosphate in soil is estimated to be 120 days (2880 hrs). Based on this half-life value of Xanthylium, 9 -(2 -(ethoxycarbonyl)phenyl)-3,6 -bis(ethylamino)-2,7 -dimethyl-, molybdatetungstatephosphate, 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:

Bioaccumulation: aquatic / sediment:

From BCFBAF Program (v3.00) model of EPI suite the estimated bio concentration factor (BCF) for Xanthylium, 9-(2-(ethoxycarbonyl)phenyl)-3,6-bis(ethylamino)-2,7-dimethyl-, molybdatetungstatephosphate is 8131 L/kg wet-wt which exceed the bioconcentration threshold of 2000.

Transport and distribution:

Adsorption / desorption:

The Soil Adsorption Coefficient i.e Koc value of chemical Xanthylium, 9-(2-(ethoxycarbonyl)phenyl)-3,6-bis(ethylamino)-2,7-dimethyl-, molybdatetungstatephosphate was estimated using EPI suite  KOCWIN Program (v2.00) as Koc 16080000 L/kg (log Koc = 7.206) by means of MCI method at 25 deg.C.

Additional information

Stability:

Hydrolysis:

Two predicted data study for target chemical Xanthylium, 9-(2-(ethoxycarbonyl)phenyl)-3,6-bis(ethylamino)-2,7-dimethyl-, molybdatetungstatephosphate (CAS no. 12224 -98 -5) and one experimental study for its closest read across chemical with log Kow as primary descriptor have been conducted and their results are summarized below for hydrolysis endpoint.

In first weight of evidence study the half life of hydrolysis of test chemical Xanthylium, 9-(2-(ethoxycarbonyl)phenyl)-3,6-bis(ethylamino)-2,7-dimethyl-, molybdatetungstatephosphate (CAS no. 12224 -98 -5) was estimated by using OECD QSAR tool box v3.3 and by using five closest read across chemicals with log kow as primary descriptor. The half life of hydrolysis of test chemical Xanthylium, 9-(2-(ethoxycarbonyl)phenyl)-3,6-bis(ethylamino)-2,7-dimethyl-, molybdatetungstatephosphate was estimated to be 102.107 days.

In another weight of evidence study the hydrolysis half life at different pH and rate constant of test chemical Xanthylium, 9-[2-(ethoxycarbonyl)phenyl]-3,6-bis(ethylamino)-2,7-dimethyl-, molybdatetungstatephosphate (CAS No. 12224-98-5) was estimated by Estimation Program Interface[EPI  Suite, 2017 (HydroWin)]. The Half life estimated at pH 7 was 5.817 years and at pH 8 was 212.462 days at temperature 25 oC. The rate Constant at pH > 8 was 0.0377 L/Mol/Sec at 25 oC.

The last weight of evidence study was done from authoritative database (HSDB, 2017) for read across chemical (2-ethoxy-1-methyl-2-oxoethyl)-5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoate (CAS no.77501-63-4) in this study the hydrolysis rate constant of read across chemical (2-ethoxy-1-methyl-2-oxoethyl)-5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoate obtained was 0.21 L/mol/sec by base catalysed second order reaction and structure estimation method. The half life of hydrolysis obtained at pH 7 was 1 years and at pH 8 was 37days.

On the basis of results of all the studies mentioned above for target chemical and its read across chemical it can be concluded that target chemical Xanthylium, 9-[2-(ethoxycarbonyl)phenyl]-3,6-bis(ethylamino)-2,7-dimethyl-, molybdatetungstatephosphate (CAS No. 12224-98-5) is not hydrolysable.

Biodegradation:

Biodegradation in water:

Two predicted data study for target chemical Xanthylium, 9-(2-(ethoxycarbonyl)phenyl)-3,6-bis(ethylamino)-2,7-dimethyl-, molybdatetungstatephosphate (CAS no. 12224-98-5) and Experimental studies for its structurally similar read across chemicals have been conducted and their results are summarized below for biodegradation in water endpoint.

In first weight of evidence study the biodegradability of test chemical Xanthylium, 9-(2-(ethoxycarbonyl)phenyl)-3,6-bis(ethylamino)-2,7-dimethyl-, molybdatetungstatephosphate (CAS no. 12224 -98 -5) was determined by using OECD QSAR tool box v3.3 and five closest red across chemical with log Kow as primary descriptor. Percent biodegrdation of test chemical Xanthylium, 9-(2-(ethoxycarbonyl)phenyl)-3,6-bis(ethylamino)-2,7-dimethyl-, molybdatetungstatephosphate was determined to be 6.16 % by considering BOD as parameter  and microorganisms as inoculums in 28 days.

Another predicted data study was done by using Estimation Programs Interface Suite (EPI suite, 2017) to estimate the biodegradation potential of the test compound Xanthylium, 9 -(2 -(ethoxycarbonyl)phenyl)-3,6 -bis(ethylamino)-2,7 -dimethyl-, molybdatetungstatephosphate (CAS no. 12224 -98 -5) in the presence of mixed populations of environmental microorganisms. 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 Xanthylium, 9 -(2 -(ethoxycarbonyl)phenyl)-3,6 -bis(ethylamino)-2,7 -dimethyl-, molybdatetungstatephosphate is expected to be not readily biodegradable.

Next weight of evidence study was experimental study done from authoritative database (J Check, 2017) for read across chemical [9-(2-carboxyphenyl)-6-(diethylamino) xanthen-3-ylidene]-diethylazanium; chloride (CAS no. 81-88-9) in this study the read across chemical was subjected to biodegradation test by taking sludge as inoculums at 30 mg/L concentration. Biodegradation was analysed by using BOD, TOC and UV vis parameters. The initial concentration of read across chemical was 100 mg/L. After 4 weeks (28 days)read across chemical [9-(2-carboxyphenyl)-6-(diethylamino)xanthen-3-ylidene]-diethylazanium;chloride showed 0 % biodegradability by BOD parameter 2.0 % biodegradation by TOC parameter and 7 % biodegradation by UV Vis parameter and activated sludge as inoculums in 28 days so it is concluded that read across chemical [9-(2-carboxyphenyl)-6-(diethylamino)xanthen-3-ylidene]-diethylazanium;chloride is not readily biodegradable.

 

Next study was also experimental study done from Science of the Total Environment 533 (2015) 446–453 for structurally similar read across chemical Uranine in this study a combination of two biodegradation tests (Closed Bottle test and Manometric Respiratory test, OECDs 301 D, F) was carried out to investigate the biodegradability of the Uranine.

The Manometric Respiratory tests works with higher bacterial density (5–10×106CFUs/mL) and diversity as the Closed Bottle test thus increasing the probability for biodegradation. This test was performed according to the OECD guidelines (OECD, 1992) in the dark at room temperature (20 ± 1 °C) under gentle stirring. CO2 production as the parameter of the endpoint biodegradation was measured indirectly by the OxiTop OC110-system.

The concentration of standard solution for uranine was 16.7 mg/L, corresponding to the theoretical oxygen demand ThOD of 30 mg/L. Inoculum was derived from the municipal sewage treatment plant (Lüneburg, Germany). Aliquots (measuring) of 80ml of inoculum were added to 1 L of mineral medium. The test consisted of four different series: (i) a blank series (containing only the mineral medium and inoculum), (ii) quality control (containing readily biodegradable sodium acetate as the only relevant carbon source apart from the inoculum), (iii) a test series (containing the target compound) and (iv) toxicity control (containing target compound and sodium acetate as carbon source). The amount of sodium acetate for each series corresponded to ThOD of 5 mg/L. A compound is qualified as “ready biodegradable” when 60% of ThOD expressed as percentage of oxygen consumption is consumed within a period of 10 days after the oxygen uptake reached 10% of ThOD. Samples from the beginning (day 0) and the end of the test (day 28) were collected and stored at −20 °C until analysis with HPLC-FLD and LC–M/MS.

No toxic effects on bacteria were observed in the toxicity control as well as no degradation was observed in the sterile control. The measurements with HPLC-FLD confirmed that no elimination of uranine occurred during the Manometric Respiratory Test. Only 0.1% degradation of read across substance Uranine was observed. The reason for the negative values in Manometric Respiratory test might be interpreted as high degradation in the blank control and should be considered could be due to some background in the blanks and can be considered as 0% degradation of the read across substance. Based on the results obtained in Manometric Respiratory test method, Uranine is expected to be not readily biodegradable.

And Closed Bottle Test was performed according to the guidelines of the Organization for Economic Co-operation and Development OECD 301D. This test is characterized by low bacteria density (102–105 colony forming units (CFUs)/mL), low nutrient content, and constant temperature (20 ± 1 °C) and it was kept in the dark. The average biodegradation value after 28 days for Uranine monitored by measurement of the oxygen concentration was 7.6. Based on the results obtained, Uranine is expected to be not readily biodegradable.

On the basis of all the studies mentioned above for target chemical Xanthylium, 9-(2-(ethoxycarbonyl)phenyl)-3,6-bis(ethylamino)-2,7-dimethyl-, molybdatetungstatephosphate and experimental studies for its read across chemicals it is concluded that target chemical is expected to be not readily biodegradable.

Biodegradation in water and sediments:

Estimation Programs Interface (EPI Suite, 2017) prediction model was run to predict the half-life in water and sediment for the test compound  Xanthylium, 9 -(2 -(ethoxycarbonyl)phenyl)-3,6 -bis(ethylamino)-2,7 -dimethyl-, molybdatetungstatephosphate (CAS No. 12224 -98 -5). If released in to the environment, 1.18% of the chemical will partition into water according to the Mackay fugacity model level III and the half-life period of Xanthylium, 9 -(2 -(ethoxycarbonyl)phenyl)-3,6 -bis(ethylamino)-2,7 -dimethyl-, molybdatetungstatephosphate 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 Xanthylium, 9 -(2 -(ethoxycarbonyl)phenyl)-3,6 -bis(ethylamino)-2,7 -dimethyl-, molybdatetungstatephosphate in sediment is estimated to be 541.66 days (13000 hrs). Based on this this half-life value of test chemical, it indicates that Xanthylium, 9 -(2 -(ethoxycarbonyl)phenyl)-3,6 -bis(ethylamino)-2,7 -dimethyl-, molybdatetungstatephosphate is persistent in sediment.

 

Biodegradation in soil:

The half-life period of Xanthylium, 9 -(2 -(ethoxycarbonyl)phenyl)-3,6 -bis(ethylamino)-2,7 -dimethyl-, molybdatetungstatephosphate (CAS No. 12224 -98 -5) 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, 41.1 % of the chemical will partition into soil according to the Mackay fugacity model level III. The half-life period of Xanthylium, 9 -(2 -(ethoxycarbonyl)phenyl)-3,6 -bis(ethylamino)-2,7 -dimethyl-, molybdatetungstatephosphate in soil is estimated to be 120 days (2880 hrs). Based on this half-life value of Xanthylium, 9 -(2 -(ethoxycarbonyl)phenyl)-3,6 -bis(ethylamino)-2,7 -dimethyl-, molybdatetungstatephosphate, 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:

Bioaccumulation: aquatic / sediment:

From BCFBAF Program (v3.00) model of EPI suite the estimated bio concentration factor (BCF) for Xanthylium, 9-(2-(ethoxycarbonyl)phenyl)-3,6-bis(ethylamino)-2,7-dimethyl-, molybdatetungstatephosphate is 8131 L/kg wet-wt which exceed the bioconcentration threshold of 2000.Thus it is concluded that test chemical Xanthylium, 9-(2-(ethoxycarbonyl)phenyl)-3,6-bis(ethylamino)-2,7-dimethyl-, molybdatetungstatephosphate is expected to bio accumulate in aquatic environment.

Transport and distribution:

Adsorption / desorption:

The Soil Adsorption Coefficient i.e Koc value of chemical Xanthylium, 9-(2-(ethoxycarbonyl)phenyl)-3,6-bis(ethylamino)-2,7-dimethyl-, molybdatetungstatephosphate was estimated using EPI suite  KOCWIN Program (v2.00) as Koc 16080000 L/kg (log Koc = 7.206)  by means of MCI method at 25 deg.C. This Koc value indicates that the substance Xanthylium, 9-(2-(ethoxycarbonyl)phenyl)-3,6-bis(ethylamino)-2,7-dimethyl-, molybdatetungstatephosphate has a very strong sorption to soil and sediment and therefore have negligible migration potential to groundwater.