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REACH

[No public or meaningful name is available]

EC number: - | CAS number: -

Life Cycle description
Uses advised against

Environmental fate & pathways

Biodegradation in soil

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Administrative data

Link to relevant study record(s)

Reference

Endpoint:: biodegradation in soil: simulation testing
Type of information:: (Q)SAR
Adequacy of study:: key study
Reliability:: 2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:: results derived from a valid (Q)SAR model, but not (completely) falling into its applicability domain, with adequate and reliable documentation / justification
Justification for type of information:: QSAR prediction from a well-known and acknowledged tool. See below under ‘attached background material section’ for QPRF including domain evaluation.
Qualifier:: according to guideline
Guideline:: other: REACH guidance on QSARs: Chapter R.6. QSARs and grouping of chemicals
Principles of method if other than guideline:: Since the test substance ‘Mono- and di- C16-18 PSE and C16-18 AE10 PSE’ is a UVCB, the degradation half-life values were estimated for the individual substances representative of the major components, using level III fugacity model (EQC default) from EPI Suite.
: Key result
DT50:: ca. 30 - ca. 360 d
Remarks on result:: other: (using Level III Fugacity Model (EQC Default) from EPI SuiteTM v.4.11)
Remarks:: weighted average value of 122 d
Transformation products:: not specified
Conclusions:: Using the EQC default assumptios in Level III fugacity model, the soil degradation half-life values for the individual constituents of the test substance were predicted to range from 30 to 360 days, leading to a weighted average of 122 days.
Executive summary:: The degradation half-life in soil value for the test substance, ‘mono- and di- C16-18 PSE and C16-18 AE10 PSE’, was estimated using the Level III Fugacity Model (EQC Default) (EPI Suite v4.11). Since the test substance is a UVCB, the degradation half-life values were estimated for the individual substances representative of the major components. SMILES codes were used as the input parameter for the predictions. Using the EQC default assumptions in Level III Fugacity Model, the soil degradation half-life values for the individual constituents of the test substance were predicted to range from 30 to 360 days, leading to a weighted average value of 122 days (US EPA, 2020). On comparing with the domain descriptors, all twelve (12) constituents were found to meet the structural fragments and calculated ratings domain criteria. However five (5) out of the twelve (12) constituents did not meet the MW cut offs criteria as defined in the BIOWIN user guide of EPISuite, whose results are used for extrapolating the half-lives. Therefore, the predictions are considered to be accurate with medium uncertainty or reliable with moderate confidence. Overall, considering the range of soil half-life values for the constituents, the test substance is likely to persist in soil.

Description of key information

Using the EQC default assumptions in Level III Fugacity Model, the soil degradation half-life values for the individual constituents of the test substance were predicted to range from 30 to 360 days, leading to a weighted average value of 122 days

Key value for chemical safety assessment

Half-life in soil:: 360 d

Additional information

The degradation half-life in soil value for the test substance, ‘mono- and di- C16-18 PSE and C16-18 AE10 PSE’, was estimated using the Level III Fugacity Model (EQC Default) (EPI Suite v4.11). Since the test substance is a UVCB, the degradation half-life values were estimated for the individual substances representative of the major components. SMILES codes were used as the input parameter for the predictions. Using the EQC default assumptions in Level III Fugacity Model, the soil degradation half-life values for the individual constituents of the test substance were predicted to range from 30 to 360 days, leading to a weighted average value of 122 days (US EPA, 2020). On comparing with the domain descriptors, all twelve (12) constituents were found to meet the structural fragments and calculated ratings domain criteria. However five (5) out of the twelve (12) constituents did not meet the MW cut offs criteria as defined in the BIOWIN user guide of EPISuite, whose results are used for extrapolating the half-lives. Therefore, the predictions are considered to be accurate with medium uncertainty or reliable with moderate confidence. Overall, considering the range of sediment half-life values for the constituents, the test substance is likely to persist in soil.

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Chemical names	SMILES	BIOWIN3 calculated ratings	Half-life soil (days)	Half-life soil x Xi	Domain evaluation
hexadecyl dihydrogen phosphate	CCCCCCCCCCCCCCCCOP(O)(O)=O	2.78500	30	4.12	ID - MW, structural fragments, calculated ratings
octadecyl dihydrogen phosphate	CCCCCCCCCCCCCCCCCCOP(O)(O)=O	2.72300	75	18.97	ID - MW, structural fragments, calculated ratings
hexadecyl-10 dihydrogen ethoxylated phosphate	CCCCCCCCCCCCCCCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOP(O)(O)=O	1.72480	360	29.92	OD - MW, ID - structural fragments and calculated ratings
octadecyl-10 dihydrogen ethoxylated phosphate	CCCCCCCCCCCCCCCCCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOP(O)(O)=O	1.66280	360	17.11	OD - MW, ID - structural fragments and calculated ratings
dihexadecyl hydrogen phosphate	CCCCCCCCCCCCCCCCOP(O)(=O)OCCCCCCCCCCCCCCCC	2.58740	75	5.62	ID - MW, structural fragments, calculated ratings
bis(octadecyloxy)phosphinic acid	CCCCCCCCCCCCCCCCCCOP(O)(=O)OCCCCCCCCCCCCCCCCCC	2.46340	75	10.12	ID - MW, structural fragments, calculated ratings
(octadecyloxy)(3,6,9,12,15‐pentaoxahentriacontan‐ 31‐yloxy)phosphinic acid	CCCCCCCCCCCCCCCCCCOP(O)(=O)OCCOCCOCCOCCOCCOCCCCCCCCCCCCCCCC	1.99520	120	13.97	OD - MW, ID - structural fragments and calculated ratings
di-Ceteareth-10 hydrogen phosphate (diester)	CCCCCCCCCCCCCCCCCCOCCOCCOCCOCCOCCOP(O)(=O)OCCOCCOCCOCCOCCOCCCCCCCCCCCCCCCC	1.46510	360	10.15	OD - MW, ID - structural fragments and calculated ratings
hexadecan-1-ol	CCCCCCCCCCCCCCCCO	3.12170	30	0.42	ID - MW, structural fragments, calculated ratings
octadecan-1-ol	CCCCCCCCCCCCCCCCCCO	3.05900	30	0.62	ID - MW, structural fragments, calculated ratings
C16 ethoxylated alcohol	CCCCCCCCCCCCCCCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO	2.06150	120	6.90	ID - MW, structural fragments, calculated ratings
C18 ethoxylated alcohol	CCCCCCCCCCCCCCCCCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO	1.99950	120	3.88	OD - MW, ID - structural fragments and calculated ratings
			Weighted average value	122

BIOWIN
SMILES : CCCCCCCCCCCCCCCCOP(O)(O)=O
CHEM :
MOL FOR: C16 H35 O4 P1	MW
MOL WT : 322.43	ID	53.06	697.65
--------------------------- BIOWIN v4.10 Results ----------------------------

Biowin1 (Linear Model Prediction) : Biodegrades Fast
Biowin2 (Non-Linear Model Prediction): Biodegrades Fast
Biowin3 (Ultimate Biodegradation Timeframe): Weeks
Biowin4 (Primary Biodegradation Timeframe): Days-Weeks
Biowin5 (MITI Linear Model Prediction) : Not Readily Degradable
Biowin6 (MITI Non-Linear Model Prediction): Not Readily Degradable
Biowin7 (Anaerobic Model Prediction): Biodegrades Fast
Ready Biodegradability Prediction: NO

------+-----+--------------------------------------------+---------+---------
TYPE \| NUM \| Biowin1 FRAGMENT DESCRIPTION \| COEFF \| VALUE
------+-----+--------------------------------------------+---------+---------
Frag \| 1 \| Linear C4 terminal chain [CCC-CH3] \| 0.1084 \| 0.1084
MolWt\| * \| Molecular Weight Parameter \| \| -0.1535
Const\| * \| Equation Constant \| \| 0.7475
============+============================================+=========+=========
RESULT \| Biowin1 (Linear Biodeg Probability) \| \| 0.7025
============+============================================+=========+=========

------+-----+--------------------------------------------+---------+---------
TYPE \| NUM \| Biowin2 FRAGMENT DESCRIPTION \| COEFF \| VALUE
------+-----+--------------------------------------------+---------+---------
Frag \| 1 \| Linear C4 terminal chain [CCC-CH3] \| 1.8437 \| 1.8437
MolWt\| * \| Molecular Weight Parameter \| \| -4.5785
============+============================================+=========+=========
RESULT \| Biowin2 (Non-Linear Biodeg Probability) \| \| 0.5681
============+============================================+=========+=========

A Probability Greater Than or Equal to 0.5 indicates --> Biodegrades Fast
A Probability Less Than 0.5 indicates --> Does NOT Biodegrade Fast

------+-----+--------------------------------------------+---------+---------
TYPE \| NUM \| Biowin3 FRAGMENT DESCRIPTION \| COEFF \| VALUE