christine russom u.s. epa/ord/nheerl/med presented at the mckim conference on the use of qsars june...
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Christine RussomChristine Russom
U.S. EPA/ORD/NHEERL/MEDU.S. EPA/ORD/NHEERL/MED
Presented at the McKim Conference Presented at the McKim Conference
on the Use of QSARson the Use of QSARs
June 27-29, 2006 June 27-29, 2006
ECOTOX: A Foundation ECOTOX: A Foundation for Extrapolationfor Extrapolation
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What is ECOTOX?What is ECOTOX? ECOTOX is a comprehensive web-based
database of effects of single chemicals to aquatic and terrestrial organisms
Developed and maintained by U.S. EPA
Primary source of data are the studies published in the open literature
Information regarding study design and test results are presented in discrete data fields
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-8 -6 -4 -2 0 2-8
-6
-4
-2
0
2
Observed log LC50 (moles/L)
Pre
dic
ted
log
LC
50 (
mo
les/
L)
Evaluating Ability of ASTER Toxicity Models to Predict Independent Test Results
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Brook Trout: Total PCB (ug/g)T
ota
l PC
B (
ug
/g w
w)
0.01
0.1
1
10
100
1000
Biochemical Growth MortalityPopulationReproductionPhysiology
Adults: NOEL
Adults: LOEL
Juveniles: NOEL
Juveniles: LOEL
Eggs/Embryos: NOELEggs/Embryos: LOEL
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Data RequirementsData Requirements Paper is the primary source of the data Observed effect / no effect responses resulting from a
chemical exposure Species and chemical information must be verifiable Single chemical exposures Reports chemical concentration, dose, or application rate Duration of exposure provided Exposure must be to an intact, live organism Sediment studies must include a pore water
concentration Database does not include bacteria, viral, and yeast
studies Database does not include petroleum (fuel oils) products Database does not include inhalation studies
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Develop Literature Search Strategy
Conduct Literature Search
Identify and Acquire Potentially Applicable Literature
Codify / Abstract Relevant Data
Release of New Data to Public Website
Outreach / Technical Support
ECOTOX ProceduresECOTOX ProceduresQA - Verify terms used; test
strategy; etc.
QA - Assess effectiveness of search; validate exclusion terms; etc.
QA – Maintain database of all papers acquired; verify papers
identified as non-applicable; etc.
QA – Training procedure; 10% replicate review; electronic checks;
verification of species/chemical information; data entry QA; etc.
QA – Code verification; Agency IT requirements; beta-testing prior to
public release; etc.
QA – User support line; data maintenance; web-site
documentation / help file; etc.
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ECOTOX – What is ECOTOX – What is encodedencoded
All pertinent data presented by the authors is abstracted from published literature and encoded into the database
Species
Chemical
Test Methods
Tests Results
Source of information
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ECOTOX – What is ECOTOX – What is encodedencoded
Information Coded for Test Organism Common nameScientific nameTaxonomic hierarchySex Age Initial weight and length Initial life stage Comments on organism noted by author
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ECOTOX – What is ECOTOX – What is encodedencoded
Information Coded for Test CompoundCAS Registry numberCollective indices nameSynonymsChemical formChemical puritySolvent / vehicle used Chemical class / group
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ECOTOX – What is ECOTOX – What is encodedencoded
Test MethodsRoute of exposureExposure mediaDuration of study and/or exposureApplication frequencyDate and geographic location of field studiesLocation of study (field vs. laboratory)Water chemistry and physical characteristics of
test mediaComments on experimental designControl typeWhether chemical concentrations are
measured vs. nominal
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ECOTOX – What is ECOTOX – What is encodedencoded
Tests ResultsObserved effect measurements (e.g., P450
enzyme measurementsMajor effect category (e.g., Enzyme)Any calculated (e.g., BCF) or statistically
derived endpoint (e.g., LD50, NOAEL, LOAEL) If the authors do not clearly state the endpoint, but one can be
inferred from a statistical presentation of the data (Table or Figure), then the appropriate endpoint is encoded with a flag that the endpoint was assigned by the reviewer
Statistical information related to the endpoint is captured including the level of significance
Responses observed at each dose for terrestrial studies
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ECOTOX – EffectsECOTOX – Effects Observed Effect Responses
Accumulation Behavior (e.g., avoidance and feeding behavior) Biochemical, enzyme and hormonal responses Growth, development and morphological changes Cellular, genetic and histological responses Mortality Physiological changes, injury, immunity, and
intoxication Population Effects Reproduction Ecosystem Response
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Data MiningData Mining Can conduct searches on any coded parameters
Search on recent updates to the database Taxonomy, common or scientific name, plant vs. animal Independently compiled data sets CAS Registry No., chemical name, chemical group Endpoints (e.g., LC50); effect groups (e.g., mortality,
growth); measurement (e.g., time to death, weight) Test conditions: study location (lab vs. field); test media
(e.g., freshwater, soil); route of exposure (e.g., diet); chemical analysis (measured vs. nominal)
Publication information: ECOTOX reference number; specific publication years; range of publication years
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ECOTOXChemical DatabaseSpecies Database
Toxic Effects Database(AQUIRE; PHYTOTOX; TERRETOX)
Reference Database
ASTER SystemExpert system
Evaluated Data : (PCB Effect/Residue
data; Toxicity Reference Values; Superfund/Eco-Soil
Screening Levels, Endangered species assessments;
Water Quality Criteria data)
Third-party Data Sources (e.g., OECD, USGS, EPA)
ECOTOX – LinkagesECOTOX – Linkages
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N u m b e r o f T e s t R e s u lt s
0
2 0
4 0
6 0
8 0
LC5
0
LD5
0
LOE
L/LO
EC
NO
EL/
NO
EC
BA
F/B
CF
LT5
0
EC
50
MA
TC
B ir d s M a m m a ls F is h
Percentage of data by endpoint type
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0
5 0 0 0
1 0 0 0 0
1 5 0 0 0
N u m b e r o f E n d p o i n t r e s u l t s b y S p e c i e s
R a i n b o w t r o u t F a t h e a d m i n n o w B l u e g i l l
C o m m o n c a r p C h a n n e l c a t fi s h G o l d fi s h
G u p p y M e d a k a S h e e p s h e a d m i n n o w
Z e b r a fi s h C o h o s a l m o n M o s q u i t o fi s h
B r o o k t r o u t S t r i p e d b a s s T i l a p i a
C a r p A t l a n t i c s a l m o n C u t t h r o a t t r o u t
C h i n o o k s a l m o n L a r e g e m o u t h b a s s
Fish data in ECOTOX with Endpoints reported – Top 20 species
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1
1 0
1 0 0
1 0 0 0
N u m b e r o f E n d p o in t r e s u lt s b y S p e c ie s
N o r w a y r a t H o u s e m o u s e D e e r m o u s e
M i n k G e r b i l W h i t e - f o o t e d m o u s e
D o g E u r o p e a n r a b b i t P i g
A n t e l o p e
Mammalian data in ECOTOX with Endpoints reported – Top 10 species
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1
1 0
1 0 0
1 0 0 0
1 0 0 0 0
N u m b e r o f E n d p o i n t R e s u l t s b y S p e c i e s
M a l l a r d B o b w h i t e J a p a n e s e q u a i l
R i n g - n e c k e d p h e a s a n t B a n t a m c h i c k e n E u r o p e a n s t a r l i n g
H o u s e s p a r r o w C o m m o n g r a c k l e R o c k d o v e
R e d - w i n g e d b l a c k b i r d A m e r i c a n k e s t r a l C h u k a r p a r t r i d g e
H e l m e t e d g u i n e a f o w l G r a y p a r t r i d g e B r o w n - h e a d e d c o w b i r d
A m e r i c a n b l a c k d u c k M o u r n i n g d o v e R e d - l e g g e d p a r t r i d g e
Q u a i l H e r r i n g g u l l
Avian data in ECOTOX with Endpoints reported – Top 20 species
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0
5 0 0
1 0 0 0
1 5 0 0
2 0 0 0
N u m b e r o f E n d p o i n t R e s u l t s b y C h e m i c a l
C o p p e r s u lf a te C a d m iu m c h lo r id eA m m o n iu m c h lo r id e P e n ta c h lo r o p h e n o l Z in c s u lf a te 3 - T r ifl u o r o m e th y l- 4 - n it r o p h e n o lF e n it r o th io n P o ta s s iu m d ic h r o m a teT h io s u lf a n C a r b a r y lZ in c c h lo r id e P h e n o lM a la th io n L in d a n eE n d r in R o te n o n eT r ic h lo r o f o n D ia z in o nM e r c u r y c h lo r id e T o x a p h e n e
Fish data in ECOTOX with Endpoints reported – Top 20 Chemicals
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0
2 0
4 0
6 0
8 0
1 0 0
N u m b e r o f T e s t R e s u l t s b y C h e m i c a l
A r o c h lo r 1 2 5 4 D ie ld r in C a r b a r y l
D io x in M ir e x L e a d a c e ta te
K e p o n e N it r o f e n T r ic lo r o f o nT h io p h a n a te - m e th y l
Mammalian data in ECOTOX with Endpoints reported – Top 10 Chemicals
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0
2 0
4 0
6 0
8 0
1 0 0
1 2 0
N u m b e r o f T e s t R e s u l t s b y C h e m i c a l
D ie ld r in F e n th io nD ia z in o n P a r a th io nS tr y c h n in e D D TK e p o n e M e r c a p to d im e th u r M e th y lm e r c u r ic d ic y a n d ia m id e A r o c h lo r 1 2 5 4D ic r o to p h o s M e r c u r y b ic h lo r id eE n d r in T e m e p h o sC a r b o f u r a n P a r a q u a t d ic h lo r id eC a r b a r y l 1 - N a p h th y lth io u r e aC h lo r p y r if o s p , p '- D D E
Avian data in ECOTOX with Endpoints reported – Top 25 Chemicals
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0
1 0
2 0
3 0
4 0
5 0
6 0
P e r c e n t a g e o f C h e m i c a l s b y M O A
N o n p o la r n a r c o s is R e a c t iv eP o la r n a r c o s is E s te r n a r c o s isA C h E in h ib it io n U n c o u p le r o f o x id a t iv e p h o s p h o r y la t io nN e u r o to x ic a n t R e s p ir a to r y b lo c k e r
MOA for Organic Chemicals in ECOTOX with concurrent structure information
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Summary of Data in ECOTOXSummary of Data in ECOTOXFish, mammals and birdsFish, mammals and birds
Total Number of Test results in ECOTOX: 502,622• No. of test results for fish: 111,726 (65% have Endpoints)• No. of test results for mammals: 89,047 (2% have Endpoints)• No. of test results for birds: 36,170 (12% have Endpoints)
Total Number of Chemicals in ECOTOX: 10,372• No. of unique chemicals in fish subset: 5,372• No. of unique chemicals in mammal subset: 743• No. of unique chemicals in bird subset: 752
Total Number of Species in ECOTOX: 6,137• No. of unique fish species: 731• No. of unique mammal species: 87• No. of unique bird species: 103
Total number of publications in ECOTOX: 19,551• No. of papers associated with fish data: 7,876• No. of papers associated with mammalian data: 652• No. of papers associated with bird data: 424
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Anne Pilli (CSC)Delores Grunwald (CSC)Brian Kinziger (CSC)Amy Puglisi (CSC)Steve Erickson (CSC)Joanne Kobus (CSC)Dan Peterson (CSC)Greg Elonen (CSC)Sue Tranmel (CSC) Brian Ness (CSC)Kraig Hessen (CSC)Wendy Hieb (CSC)Christina Wagner (CSC)Jason Selin (CSC)Anita Pompulin (CSC)Tom Berrisford (CSC)
David Burress (CSC)James Niesen (CSC)Sandra Purcell (CSC)Gina Skopinski (CSC)Matt Abel (CSC)Amanda Paul (CSC)Susan Rees (CSC)Pamela Baker (CSC)Donna Swenson (CSC)Gil Veith (formerly EPA)Rosemarie Russo (formerly EPA)Charles Stephan (EPA)Bob Spehar (EPA)Barb Sheedy (EPA)
www.epa.gov/ecotoxwww.epa.gov/ecotox