I ".
... ",.,~,,..

- ,

Case #: 

### P-00-1220 __. 

# IDCN:

- L73 L= SAT Date: 1 0/13/2000 SAT Chair: V. Nabholz .5 6

14s RN: Trade Name:

- -_ L I itructure

2 ' . . , 

# ,E NITIZED

I, 

# I 

# I /I I Il 

# /I

lolecular Formula:

SE:

Case Role 

### I 

## I I I I

### STRUCTURE ACTIVITY TEAM REPORT 13 

### October 2000 CBI CASE NUMBER: POO-1220



# - RELATED CASES:

. ~~ ! 

### CONCLUSIONS/ DrSCUSS IONS I i 

### TYPE OF 

### CONCERN: HEALTH ECOTOX I 

# I LEVEL: 1-2 3 

### KEYWORDS: LIVER, GI, SYSTEMIC, AQUATOX-C 

### j SUMMARY OF 

### .ASSESSMENT: FATE : 

### with 85% <lo00 

### and 50% 

### <500 (ICB); PMN reported: MW800 

### with



# .............................. n Mw 

### Percent



# .............................. 0 366 36 1 638 24 2 910 '1 6 3 1182 10 

### 4 1482 6 5 

### 1726 4 6 1998 3 7 2270 2



# ............................... 1.6 802 

### 101 weighted means



# ............................... solid 

### with mp = 75 "C 

### (M); log Kow = 

### 13 (ClogP) for n=l with MW600 and 7.1 

### for n=O with MW366; 

### and for n=O with MW366 = 

### 6.8 (SRC); i S < 0.001 

### mg/L at 20 

### 'C (ICB), and for MW366 = 

### 0.120 mg/L (EAB); 

### vp = 

### 7.83-22 mm 

### Hg or torr at 25 "C (P); 

### bp >500 

### "C (P); I ! 

### H < 

### 1.OE-8 (P); log 

### Koc*= 7.9 

### (P); log 

### fish BCF = 

### 4.6 for MW366 (P) 

### submitted test data' for fish bioconcentration factor for MW800 with 36%=MW366, 24%=MW638, 16%=Mw910, 10%=MW1182 were: i log carp 

### 56-d BCF for 

### lowerMW (peak#l) = 

### 1.9 at 0.018 

### mg/L;
I log 

### carp 56-d BCF for 

### higherMW (peak#2) <= 1.0 

### at 0.020 

### mg/L; submitted test data for aerobic biodegradation were: 0% 

### biodegradation in 28 

### d via BOD and 1% 

### in 28 

### d via HPLC, thus, not readily biodegradable via the MITI 

### test (OECD301C); POTW removal = 90% 

### via sorption and possible partial biodegradation; time for complete ultimate aerobic biodegradation >= 

### months; sorption to soils and sediments = 

### very strong; PBT Potential: P2BlT2 based on test data; *CEB FATE: migration to ground water = 

### negligible; 

## 2-

### HEALTH: Absorption nil thru skin based on physical/chemical properties; poor thru lungs based on physical/chemical properties; and poor thru GI tract based on the submitted 28-d toxicity test data; 

# - submitted-test data with this PMN 

### were Ames test was-negative; E. coli test was negative; chromosome aberration test with CHL cells was negative; rat 28-d subchronic oral NOEL = 40 

### mg/kg/d and LOEL = 200 

### mg/kg/d based on effects to the GI 

### tract; liver effects observed at 400 

### mg/kg/d; concern for 

### systemic toxicity and effects to the liver and GI tract based on submitted test data; low-moderate concern. *CEB HEALTH: Exposures to humans: inhalation, dermal, ingestion, and drinking water: ECOTOX: Predicted (P) 

### and measured (M) 

### toxicity values in mg/L

(ppm) FOR 

### 50% OF PMN SUBSTANCE WITH MW>500 are:


## - fish 96-h LC50 

## - 

## * P


## - daphnid 48-h LC50 

### - 

## * P 

### green algal 96-h EC50 = 

## * P



### - fish chronic value 

## - 

## * P


## - daphnid ChV 

## - 

## * P


## - algal ChV 

## - 

## * P Predictions are

- __ 

### based 

### on SARs for SAFt 

### chemical class = 

### '(n=l) with 85% ~1000 

### and 50% <500; 

### log Row = 13

- 

### for n=l (ClogP); pH7; effective concentrations based on 100% 

### active ingredients and nominal concentrations; hardness ~180.0 

### mg/L as CaC03; and TOC ~2.0 

### mg/L; low concern for n=l or greater; assessment factor = 10.0 

### concern concentration = 

## * *CEB ECOTOX: 

### No releases to water for 50% 

### of PMN 

### with MW>500; Predicteg (P) 

### and measured 

### (M) toxicity values in mg/L (ppm) FOR 50% OF PMN 

### SUBSTANCE WITH MW~500

### are: fish (KF) 48-h LC50 = 

### 58.0 M SR12h,N FLAG1 fish 96-h LC50 = 0.040 

### or 

## * P daphnid 48-h LC5d = 0.160 

### or 

## * P 

### green algal 96-h EC50 = 0.006 

### or 

## * P fish 30-d ChV = 0.005 

### P 

### fish 90-d ChV = 0.002 

### P 

### fish 56-h NOEC=ECO = 0.185 M 

### FT,M FLAG2 daphnid ChV = 0.004 

### P algal ChV = 0.010 

### P FLAG1: EC>S=O. 120 

### mg/L (P) ; 

### FLAG2: Large fish with mean WWT = 

### 22.2 g and greater than 5 months old; 

# 3Predictions are based on SARs for SAR chemical class = -_ MW366 and 50% of PMN ubstance with MWc50O; log KOW = 7.1 for n=O and MW366 (ClogP) ; pH7; effective concentrations based on 100% active ingredients and nominal concentrations; hardness ~180.0mq/L as CaC03; and TOC <2.0 mg/L; high conc-ern for MW<500 or n=O; assessment- factor = 10.0 concern concentration = 0.001 *CEB ECOTOX: All releases to water for 50% of PMN substance with MW<500; SAT Co-chairperson: Vince Nabholz, 260-12710 

## - k �

.. x e, m
(u k 0

I
.. e, w 

### 2

Y a, Y 2 a, I .. 

## 3 .- 8 u e, m 

# 2 a m



### .. v) a Y m Gi CI 

## z1 0 

### 3 

## 5 E U (v M Q

.. Y .- C CI ;; 

### 2

.. C 0 .­ c)



# : 0 U 

# s s h 

# x G



### .. 3 .- P Y e, .I 0 U .I 

### 2 X * e, c) I 

### B E 0 

### $ 7;' 

### 3 0 Y rn 

### $1 f 

## d 

# + h 

# s 00 & (v

.. G
.. e, 

## 2 E 

## 2 c­ % U a 

### 9 G

_.-- ---- lCSAB SAT REPORT CBI? (Y/N): 'MN: P-00-1220 CAS 

### RN: * -_ -_-ii

, ­ >hemjcal Name: Analogs:



### - - * - ^-----a Production Volume: I Structure: . ­

- Ise:

._--e ..... - . - _. I

.... ~_"
~ .

, I . __.-. -..., .&- ..

.

.__

/__. .. - -. Eq Wt: _ - _--_

### "-

P T MP: . I BP: 

# I >500 VP: 7 78e-; 

### H20 Sol (g/L): 0-06

## 1 2.27@-1~Physicai
Fish 96-h 

# x 

# I Daphnid 48-h 

### 3tL Algal 96-h Y+ Mol Weight: Wt%<500: 85.(
State: Solid, light yellow Log p. 1 

### 2 ,% 

## lCLc -7 Endpoint (mg/L) -p Est. Value 

# I Meas. Value Comments

Daphnid ChV 

# ! -k 

# !. 1 I A- 

# I I

W DATE 

### I L)/ 

### 3 

### IL'L, ASSESSOR: 

# 7 i-- 

### --

---------- Untitled f.



### CHEMICAL: __*_-

~ 

### Unknown MOL WT $ 

### MOL FOR:k 1 

### SMILES : ~SOC-ID:,

FRAG- 

### ID : 

### H-COUNT :



### FRAGMENT FRAGMENT IS 

### OLATING ISOLATING 10:46:56 

### 10/12/:0

MEASURED I 

### -0.44C MEASURED I 

### -0.44C 

### I 0.780 

### I 5.460 k 

### FUSI'ON 

### 1" EX FRAGME EXFRAGMEN SCREEN -___ 

### RESULT ery high LogP unrealistic in nature ----------+------+---------------------------------------+----------+-------

Page 1 

### I 0.400 1 - 

### 7.945 R to continue..


### . I 

### -0.480 

### I 0.000 ,.---------- + -- 

### - - - -- 

### I ESTIMATE 

### I 12.785I , *, ,

. - SMILES J CHEM

CAS Num: ChemIDl : ChemID2 : ChemID3:

- **-_ MOL FOR:: MOL WT : ’ Log Kow: 7.10 (User entered) Melt Pt: 75.00 deg C Wat sol: 0.01399 mg/L (calculated)

: Fish 96-hr LC50 0.039 * : Daphnid 48-hr LC50 0.162 * : Green Algae 96-hr EC50 0.006 : Fish 30-day ChV 0.005 : Fish 90-day ChV 0.002 : Daphnid 21-day ChV 0.004 ! : Green Algae 96-hr ChV 0.011 Note: * = asterick designates: Chemical may not be soluble enough to measure this predicted effect.

Fish and daphnid acute toxicity log Kow cutoff: 7.0 Green algal EC50 toxicity log Kow cutoff: 7.0 Chronic toxicity log Kow cutoff: 9.0 Mw cutoff: 1000-- 

### ". YOXICITY DATA SUMMARY (One page for each test) PMN TYPE: 

# p PMN YEAR: 

### 00 

# I PMN NUMBER: 

## 122-0

- REVIEWER: GIN
... CHEMICAL CLASS -?"---- 

### 'J 254 SPECIES TESTED : Common Name 

### ~ptz.qz- 

## m~ 

# ki-//i 

# &+A =+zgJ NAJT~.

# 4 Scientific 

### 4-y 

### >?us 

# /a+& flL 3.0 c/33

c 

### / TIME EFFECT TYPE CONCENTRATION (mg/L) 

### L 

## 0.637/
24h EC50.......................... 48h EC50.......................... 72h EC50.......................... 96h EC50 

## ......~........~o......... LC50.......................... LC50.......................... LC50........................... 96h LC50.......... 

# ................ '9 6h EClO.......................... 96h EC90.......................... 96h NOEC.. 

# ................. 96h LOEC.. 

# .................. 96h GMATC......................... I. 96h LClOO......................... 96h EClOO......................... 48h EClO.......................... 48h EC90' 

# .......................... 48h NOEC.. LO 

# ................ .36. 48h LOEC.. -0 

# ................ 48h GMATC......................... 48h LClOO......................... 48h EClOO.........................



# ........................ ........................
e 

# ........................ 

# .
........................ ACTIVE 

### INGREDIENT: Convert 

### all effect concentrations to 100% active ingredient. M 

# & AI- Unknown

# -- TOXICITY DATA SUMMARY (One page for each test) PMN 

### TYPE: 

# ? PMN YEAR: 

## 00 PMN NUMBER: 

# /z,&O

REVIEWER: -3VN
. CHEMICAL CLASS :

~ / / SPECIES TESTED : Common Name Scientific TIME EFFECT TYPE 24h EC50.......................... 48h ECSO.......................... 72h EC50.......................... 96h EC50.......................... 24h LC50.......................... 48h LC50.......................... 72h LC50.......................... 96h LC50.......................... -9 6h EClO..........................

96h 

# A EC90................... 

# 946 CONCENTRATION (mg/L)

7

NOEC.. Ea 

# ................. ** * ­ 96h LOEC.. 

# .................. 96h GMATC......................... 96h LClOO......................... 96h EClOO......................... 48h EClO.......................... 48h EC96 

# .......................... 48h NOEC.. 

# ................ 48h LOEC.. 

# ................ 48h GMATC......................... 48h LClOO......................... 48h


# ........
..............
.............. s; 0.400
ACTIVE 

### INGREDIENT: -Convert all effect concentrations to 100% active ingredient. LoppT STRUCTURE ACTIVITY TEAM (SAT) MEETING DATE 

## OCT 

## 20 2000

ATTENDEES

- CHEMISTRY - .



## - Paul Bickart



### - Diana Darling



## - Rich Engler



## - Greg Fritz



## - Fred Metz



## - Daniel Lin



## -

/Kathy Sqhechter
ENVIRONMENTAL FATE



### - Bob Boethling avid Lynch Gary Thorn

HEALTH 

# J therine Anitole



## - -2chael Cimino , Ilda McRenna onard Keifer David Lai 

## .

~ r-- Murphy. ’ eborah Norris



## - Ronald Ward Yin Tak Woo 

## -
ENVIRONMEtNTAL 

### EFFECTS

SAT CHAIRPERSON/OTHER Rebecca Jones

eonard Keifer Vince Nabholz SIGNATURE



# .

-

- Robert Morcock