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. 2020 Jan 17;29:105150. doi: 10.1016/j.dib.2020.105150

Acute toxicity dataset for QSAR modeling and predicting missing data of six pesticides

Ya-Qian Xu a,c, Shu-Shen Liu a,b,c,∗, Bing-Qing Lu c, Ze-Jun Wang b
PMCID: PMC7186884  PMID: 32368573

Abstract

This data article presents 1) the acute toxicity (LC50 or EC50 (μg⋅L−1)) values of various chemicals for ten species, which were used to develop ten robust quantitative structure–activity relationship (QSAR) models, 2) the values of the various descriptors in the ten QSAR models, and 3) the acute toxicity values of six pesticides (acetochlor, chlorpyrifos, dimethoate, glyphosate, malathion, and paraquat) for various species, which were applied to establish species sensitivity distribution (SSD) models. The provided LC50 or EC50 (μg⋅L−1) data were collected from the PAN pesticide database and the United States Environmental Protection Agency ecotoxicology database and/or were predicted by the QSAR models. The values of the descriptors in the ten QSAR models were based on the optimal descriptors computed by the DRAGON software (version 7) and subsequently optimized by partial least squares modeling. All the data included in this manuscript are related to the research titled, “Conlecs: A novel procedure for deriving the concentration limits of chemicals outside the criteria of human drinking water using existing criteria and species sensitivity distribution based on quantitative structure–activity relationship prediction” [1].

Keywords: Water quality criteria, Non-linear curve fitting, Toxicity prediction, Variable selection and modeling, Variable importance in projection

Specification table

Subject area Environmental science
Specific subject Ecotoxicology
Type of data Tables
How data were acquired The PAN pesticide database and the United States Environmental Protection Agency ecotoxicology database
Data format Raw and predicted
Parameters for data collection The data depend on the PAN and EPA databases
Description of data collection The collected data represents the acute toxicities of different chemicals for ten species and the toxicities of six pesticides for various species
Data source location http://www.pesticideinfo.org/; http://www.epa.gov/ecotox/
Data accessibility Data are with this article
Related research article Lu, B.Q., Liu, S·S., Wang, Z.J., Xu, Y.Q. Conlecs: A novel procedure for deriving the concentration limits of chemicals outside the criteria of human drinking water using existing criteria and species sensitivity distribution based on quantitative structure-activity relationship prediction. Journal of Hazard Materials, 2019, 384: 121,380 [1]
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Value of the data
  • •

    These data can be used to develop a robust quantitative structure–activity relationship (QSAR) model, which can predict the toxicity of a chemical to certain species without any experimental toxicity data and facilitate the establishment of a uniform species sensitivity distribution (SSD) model to derive water quality criteria.

  • •

    Researchers and water policy makers can benefit from these data for assessing the ecological risk of chemicals. Besides saving the time, cost, and effort of determining the toxicities of some chemicals, these data can also be used to expand and optimize an SSD model to increase its precision and universality.

  • •

    The developed QSAR model can also be used to assess the reliability of contradictory experimental data. In addition, QSAR predicted data can complement the toxicity data of a given chemical for a specific species, and thereby increase the robustness of the corresponding SSD model.

  • •

    The QSAR models based on ten species can also predict the toxicity of a different chemical, which is not within the scope of this study. In addition, the descriptors in the models can explain why a molecular structure increases/reduces chemical toxicity.

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1. Data

Ten QSAR models of toxicities of various chemicals to ten species were developed by the partial least squares based on the variable importance in projection (VIPLS) and variable selection and modeling based on prediction (VSMP) procedures. Further, six SSD models of the toxicities of six chemicals to various species were constructed from their toxicity data for different species (Table 1a, Table 1b, Table 1c, Table 1d, Table 1e, Table 1f, Table 1g, Table 1h, Table 1i, Table 1j, Table 2a, Table 2b, Table 2c, Table 2d, Table 2e, Table 2f).

Table 1a.

Values of the toxicities (LC50/EC50) and descriptors (Xi,j)* of various chemicals to ten species, where Xi,j represents the jth descriptor in the ith QSAR model (i = 1,2,3, …,10; j = 1,2, …,8). Toxicities of 35 chemicals to X. laevis.

No. Chemical LC50/EC50 (μg⋅L−1) X1,1 X1,2 X1,3 X1,4 X1,5 X1,6 Resource**
1 Chlorpyrifos (CHL) 2.80E+03 1.77E+02 1.80E+02 3.36E+02 3.37E+02 3.86E+02 3.89E+02 ECOTOX
2 Glyphosate (GLY) 9.02E+03 0.00E+00 −4.45E-01 −9.74E-01 −4.69E-01 2.30E+00 1.89E+00 ECOTOX
3 Malathion (MAL) 1.09E+04 3.43E+00 −1.88E+00 4.18E-01 8.11E-01 1.55E+00 1.66E+00 ECOTOX
4 Paraquat (PAR) 2.33E+03 0.00E+00 −2.81E-01 −5.45E-01 −1.57E+00 4.82E+00 1.26E+00 ECOTOX
5 Acetochlor (ACE) 2.71E+03 4.41E+00 −1.00E+00 −2.23E+00 −6.15E-01 1.62E+00 1.21E+00 ECOTOX
6 Aniline 2.89E+05 1.00E+00 0.00E+00 −1.96E+00 −3.61E-01 1.77E+00 6.56E-01 ECOTOX
7 Atrazine 9.43E+04 1.00E+00 0.00E+00 −3.89E-01 −1.10E-01 2.50E-01 9.07E-01 ECOTOX
8 Dieldrin 7.10E+01 1.00E+00 0.00E+00 −3.89E-01 −1.10E-01 2.50E-01 9.07E-01 ECOTOX
9 Flumorph 8.32E+04 1.80E+01 4.24E-01 −5.50E-02 −1.29E-01 4.01E+00 7.92E+00 ECOTOX
10 Pyraclonil 2.63E+03 1.00E+00 1.00E+00 −3.80E+00 −2.42E+00 3.91E+00 9.38E-01 ECOTOX
11 Permethrin 4.58E+02 1.00E+00 7.62E-01 −1.58E+00 −1.43E+00 6.20E+00 1.62E+00 ECOTOX
12 Pentachlorophenol 2.07E+02 1.00E+00 1.09E+00 −2.00E+00 2.25E-01 5.10E+00 1.04E+00 ECOTOX
13 Diuron 2.91E+04 8.41E+00 −1.30E+00 7.58E-01 8.72E-01 7.36E-01 7.78E+00 ECOTOX
14 Benzo [a]pyrene 1.31E+04 6.41E+00 −1.00E+00 −4.08E-01 −6.20E-01 2.62E+00 3.44E+00 ECOTOX
15 Fluorouracil 6.50E-01 1.00E+00 1.11E+00 −7.95E-01 3.86E-01 2.25E+00 4.92E-01 ECOTOX
16 2-acetamidofluorene 9.77E+04 2.00E+00 −2.00E+00 −1.18E+00 1.96E+00 4.16E+00 1.69E+01 ECOTOX
17 Nicotine 5.22E+04 3.16E+00 −2.35E-01 −1.11E-01 −1.23E-01 2.71E+00 1.05E+00 ECOTOX
18 Caffeine 2.50E-01 2.00E+00 −1.00E+00 2.86E-01 −3.36E-01 1.40E+00 1.34E+00 ECOTOX
19 Trichloroethylene 4.34E+04 8.41E+00 −1.19E+00 −2.51E+00 −9.30E-02 9.09E+00 6.24E+00 ECOTOX
20 Saccharin 1.53E+01 1.00E+00 0.00E+00 1.78E-01 3.69E-01 0.00E+00 0.00E+00 ECOTOX
21 Naphthalene 2.10E+03 8.16E+00 −1.00E+00 4.08E-01 4.06E-01 2.23E+00 1.97E+01 ECOTOX
22 Malaoxon 4.02E+02 6.16E+00 −1.62E+00 −4.38E-01 −3.97E-01 2.99E-01 7.12E-01 ECOTOX
23 Piperonyl butoxide 6.80E+04 3.00E+00 −2.81E-01 −1.11E+00 −7.25E-01 6.17E+00 1.38E+00 ECOTOX
24 Phenol 5.11E+04 0.00E+00 1.00E+00 −1.37E+00 −1.69E+00 4.04E+00 4.27E-01 ECOTOX
25 (e)-2-pentenoic acid 3.18E+06 1.00E+00 0.00E+00 −1.16E+00 4.60E-02 1.54E-01 1.28E+00 ECOTOX
26 (e)-3-hexenoic acid 1.50E+06 0.00E+00 0.00E+00 1.00E+00 −3.91E-01 9.95E-01 9.98E-01 PAN
27 2,4,6-trichlorophenol 1.20E+03 0.00E+00 0.00E+00 1.07E+00 −2.97E-01 1.19E+00 7.56E-01 PAN
28 2,2,2-trichloroethanol 7.80E+05 6.41E+00 −1.58E+00 6.72E-01 4.70E-01 7.29E-01 5.65E+00 PAN
29 Benzo(a)pyrene 1.31E+04 3.43E+00 0.00E+00 6.25E-01 −1.06E+00 0.00E+00 2.42E+00 PAN
30 Butyric acid 3.56E+06 1.00E+00 1.11E+00 −7.95E-01 3.86E-01 2.25E+00 4.92E-01 PAN
31 Hydroxyurea 1.22E+06 0.00E+00 0.00E+00 7.53E-01 −3.51E-01 1.42E+00 2.96E+00 PAN
32 (e)-2-octenoic acid 9.32E+04 3.41E+00 0.00E+00 1.65E+00 −1.05E+00 3.60E-01 1.88E+00 PAN
33 (e)-2-hexenoic acid 8.22E+05 0.00E+00 −1.90E+00 1.48E+00 −9.59E-01 2.57E+00 9.37E-01 PAN
34 Acridine 4.02E+03 0.00E+00 0.00E+00 1.18E+00 −5.14E-01 1.61E+00 1.06E+00 PAN
35 Dicrotophos 1.00E+05 7.16E+00 −4.45E-01 −1.30E+00 −9.87E-01 9.29E-01 5.46E-01 PAN
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*X1,1 = Chi1_EA(ed), X1,2 = SM03_AEA(dm), X1,3 = Mor27s, X1,4 = Mor28s, X1,5 = H4s, and X1,6 = HATS4s; ** ECOTOX and PAN denote that the toxicity of the corresponding chemical is from the ECOTOX and PAN databases, respectively.

Table 1b.

Values of the toxicities (LC50/EC50) and descriptors (Xi,j)* of various chemicals to ten species, where Xi,j represents the jth descriptor in the ith QSAR model (i = 1,2,3, …,10; j = 1,2, …,8). Toxicities of 40 chemicals to B. b. japonicus.

No. Chemical LC50/EC50 (μg⋅L−1) X2,1 X2,2 X2,3 X2,4 X2,5 X2,6 X2,7 X2,8 Resource**
1 Paraquat (PAR) 7.22E+03 1.65E+02 0.00E+00 3.70E+00 −9.29E-01 0.00E+00 1.00E+01 6.00E+00 0.00E+00 ECOTOX
2 1,2-benzenedicarboxylic acid 3.79E+03 1.83E+02 0.00E+00 2.82E+00 −4.73E-01 2.00E+00 4.00E+00 6.00E+00 0.00E+00 ECOTOX
3 4-(4-chloro-2-methylphenoxy)butanoic acid ethyl ester 5.00E+03 2.86E+02 0.00E+00 2.71E+00 −1.16E+00 0.00E+00 7.00E+00 5.00E+00 6.00E+00 ECOTOX
4 Dazomet 4.00E+04 1.18E+02 0.00E+00 2.95E+00 −4.77E-01 0.00E+00 6.00E+00 0.00E+00 0.00E+00 ECOTOX
5 Dichlobenil 1.67E+04 1.14E+02 1.66E+01 2.94E+00 −2.34E-01 0.00E+00 3.00E+00 7.00E+00 0.00E+00 ECOTOX
6 Dialifor 1.20E+03 3.03E+02 0.00E+00 1.92E+00 −8.20E-02 2.00E+00 1.00E+01 6.00E+00 2.00E+00 ECOTOX
7 Carbendazim 4.00E+04 1.58E+02 1.33E+01 2.78E+00 −3.56E-01 0.00E+00 6.00E+00 0.00E+00 0.00E+00 ECOTOX
8 Cycloate 3.20E+03 3.88E+02 0.00E+00 5.85E+00 9.85E-01 0.00E+00 0.00E+00 1.20E+01 2.40E+01 ECOTOX
9 Chloromethane sulfonamide 4.00E+04 2.72E+02 0.00E+00 3.50E+00 −7.57E-01 0.00E+00 5.00E+00 5.00E+00 4.00E+00 ECOTOX
10 Chlomethoxyfen 4.00E+04 1.07E+02 0.00E+00 1.84E+00 −8.74E-01 0.00E+00 0.00E+00 0.00E+00 0.00E+00 ECOTOX
11 Chlorpropham 8.60E+03 2.57E+02 0.00E+00 2.51E+00 −4.50E-01 0.00E+00 9.00E+00 5.00E+00 7.00E+00 ECOTOX
12 Fluoronitrofen 1.40E+04 2.05E+02 1.80E+01 3.08E+00 −6.99E-01 0.00E+00 5.00E+00 6.00E+00 0.00E+00 ECOTOX
13 Difenphos 1.80E+03 2.11E+02 0.00E+00 3.53E+00 −1.05E+00 0.00E+00 6.00E+00 6.00E+00 6.00E+00 ECOTOX
14 Diquat dibromide 2.74E+05 1.99E+02 3.44E+01 3.72E+00 −1.73E+00 0.00E+00 2.00E+00 5.00E+00 2.00E+00 ECOTOX
15 Meptyldinocap 1.50E+02 4.20E+02 0.00E+00 4.53E+00 −1.42E+00 3.00E+00 4.00E+00 1.10E+01 1.10E+01 ECOTOX
16 Metolcarb 4.00E+04 1.54E+02 1.80E+01 2.69E+00 −7.16E-01 0.00E+00 7.00E+00 6.00E+00 0.00E+00 ECOTOX
17 Isoxathion 1.20E+04 2.19E+02 0.00E+00 3.51E+00 −2.03E+00 0.00E+00 1.00E+01 7.00E+00 1.00E+00 ECOTOX
18 MCPA 1.00E+04 2.12E+02 0.00E+00 2.47E+00 −8.66E-01 0.00E+00 5.00E+00 5.00E+00 0.00E+00 ECOTOX
19 MCPE 2.15E+04 2.11E+02 0.00E+00 2.96E+00 −8.21E-01 0.00E+00 7.00E+00 5.00E+00 0.00E+00 ECOTOX
20 MCPA-thioethyl 5.50E+03 2.28E+02 0.00E+00 2.44E+00 −4.70E-01 0.00E+00 7.00E+00 6.00E+00 2.00E+00 ECOTOX
21 Isothioate 7.30E+03 2.14E+02 0.00E+00 3.89E+00 −8.07E-01 0.00E+00 1.10E+01 3.00E+00 0.00E+00 ECOTOX
22 Isoprocarb 2.30E+04 2.01E+02 1.80E+01 3.27E+00 −8.87E-01 0.00E+00 7.00E+00 8.00E+00 2.00E+00 ECOTOX
23 HexachloroBenzene 4.20E+03 2.35E+02 0.00E+00 2.89E+00 −3.23E-01 0.00E+00 0.00E+00 0.00E+00 3.00E+00 ECOTOX
24 Captan 2.00E+02 2.62E+02 0.00E+00 3.59E+00 1.78E+00 0.00E+00 2.00E+00 9.00E+00 6.00E+00 ECOTOX
25 Folpet 6.50E+02 2.15E+02 0.00E+00 3.13E+00 1.23E+00 2.00E+00 4.00E+00 9.00E+00 6.00E+00 ECOTOX
26 Paraquat dichloride 7.19E+03 1.65E+02 0.00E+00 3.69E+00 −9.29E-01 0.00E+00 1.00E+01 6.00E+00 0.00E+00 ECOTOX
27 Promecarb 2.80E+04 2.24E+02 1.80E+01 2.92E+00 −9.96E-01 0.00E+00 6.00E+00 1.10E+01 4.00E+00 ECOTOX
28 Pebulate 6.10E+03 2.72E+02 0.00E+00 3.85E+00 −5.85E-01 0.00E+00 6.00E+00 2.00E+00 2.00E+00 ECOTOX
29 Propaphos 1.40E+04 2.88E+02 0.00E+00 3.70E+00 −2.75E+00 0.00E+00 1.10E+01 4.00E+00 0.00E+00 ECOTOX
30 Orbencarb 2.55E+03 2.53E+02 0.00E+00 3.67E+00 −5.66E-01 0.00E+00 1.00E+01 7.00E+00 1.00E+00 ECOTOX
31 Oxadiazon 2.80E+03 3.37E+02 0.00E+00 3.25E+00 −1.38E+00 0.00E+00 3.00E+00 6.00E+00 5.00E+00 ECOTOX
32 Molinate 2.18E+04 3.69E+02 0.00E+00 2.59E+00 −1.25E+00 0.00E+00 9.00E+00 1.00E+00 6.00E+00 PAN
33 Butoxycarboxim 4.00E+04 2.25E+02 0.00E+00 2.47E+00 −3.67E-01 0.00E+00 6.00E+00 3.00E+00 2.00E+00 PAN
34 Binapacryl 3.50E+02 2.34E+02 1.80E+01 2.67E+00 −4.24E-01 0.00E+00 7.00E+00 0.00E+00 0.00E+00 PAN
35 Butamifos 3.30E+03 3.50E+02 0.00E+00 3.73E+00 −1.17E+00 3.00E+00 3.00E+00 9.00E+00 6.00E+00 PAN
36 Oxycarboxin 4.00E+04 2.22E+02 1.80E+01 2.99E+00 −1.55E+00 3.00E+00 9.00E+00 4.00E+00 0.00E+00 PAN
37 Butachlor 1.80E+03 3.81E+02 0.00E+00 3.08E+00 −2.02E+00 0.00E+00 7.00E+00 9.00E+00 6.00E+00 PAN
38 Benfluralin 1.10E+04 2.90E+02 0.00E+00 3.96E+00 −1.99E+00 0.00E+00 6.00E+00 2.00E+00 5.00E+00 PAN
39 Asulam 1.10E+04 1.63E+02 1.64E+01 2.37E+00 −8.89E-01 0.00E+00 7.00E+00 2.00E+00 0.00E+00 PAN
40 Alachlor 3.17E+03 3.11E+02 0.00E+00 3.12E+00 −1.44E+00 0.00E+00 8.00E+00 8.00E+00 6.00E+00 PAN
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*X2,1 = P_VSA_i_3, X2,2 = P_VSA_s_5, X2,3 = VE1_RG, X2,4 = Mor08 m, X2,5 = nCconj, X2,6 = H-047, X2,7 = CATS2D_02_LL, and X2,8 = CATS2D_05_LL; ** ECOTOX and PAN denote that the toxicity of the corresponding chemical is from the ECOTOX and PAN databases, respectively.

Table 1c.

Values of the toxicities (LC50/EC50) and descriptors (Xi,j)* of various chemicals to ten species, where Xi,j represents the jth descriptor in the ith QSAR model (i = 1,2,3, …,10; j = 1,2, …,8). Toxicities of 27 chemicals to C. magister.

No. Chemical LC50/EC50 (μg⋅L−1) X3,1 X3,2 X3,3 X3,4 X3,5 Resource**
1 Malathion (MAL) 4.00E+01 2.00E+00 1.90E+01 0.00E+00 5.05E+00 0.00E+00 ECOTOX
2 1-methylnaphthalene 1.90E+03 1.00E+00 1.60E+01 0.00E+00 4.99E+00 0.00E+00 ECOTOX
3 Mesitylene 4.30E+03 1.00E+00 1.50E+01 0.00E+00 5.00E+00 0.00E+00 ECOTOX
4 1,2,4-trimethylbenzene 5.10E+03 1.00E+00 1.90E+01 0.00E+00 5.99E+00 0.00E+00 ECOTOX
5 1,2,4,5-tetramethylbenzene 2.10E+03 3.00E+00 4.30E+01 4.62E+01 1.30E+01 4.00E+00 ECOTOX
6 Metiram 5.90E+03 1.00E+00 9.00E+00 0.00E+00 1.99E+00 0.00E+00 ECOTOX
7 Trifluralin 3.07E+02 1.00E+00 1.00E+01 0.00E+00 2.99E+00 0.00E+00 ECOTOX
8 Benzene 1.08E+04 2.00E+00 2.90E+01 6.76E+01 6.29E+00 6.00E+00 ECOTOX
9 Toluene 2.80E+04 5.00E+00 4.10E+01 1.80E+01 1.41E+01 0.00E+00 ECOTOX
10 Dichlone 3.80E+01 2.00E+00 3.40E+01 2.51E+01 5.43E+00 5.00E+00 ECOTOX
11 Dieldrin 2.37E+01 2.00E+00 3.30E+01 4.19E+01 3.73E+00 1.00E+00 ECOTOX
12 Carbaryl 9.50E+00 1.00E+00 2.90E+01 6.87E+01 3.80E+00 0.00E+00 ECOTOX
13 Carbendazim 7.60E+03 2.00E+00 3.80E+01 2.51E+01 8.24E+00 4.00E+00 ECOTOX
14 2,4-D 3.16E+04 2.00E+00 2.00E+01 0.00E+00 5.06E+00 0.00E+00 ECOTOX
15 2-methylnaphthalene 1.30E+03 1.00E+00 2.90E+01 2.99E+01 4.30E+00 2.00E+00 ECOTOX
16 Propanil 6.43E+03 0.00E+00 4.60E+01 2.40E+01 1.18E+01 3.00E+00 ECOTOX
17 Selenium dioxide 7.38E+02 0.00E+00 2.00E+00 0.00E+00 1.39E+01 0.00E+00 ECOTOX
18 Methoxychlor 6.50E+00 2.00E+00 5.90E+01 0.00E+00 8.28E+00 2.00E+00 ECOTOX
19 Endrin 2.00E+00 5.00E+00 4.10E+01 1.80E+01 1.22E+01 0.00E+00 ECOTOX
20 Malachite green 4.00E+01 3.00E+00 0.00E+00 2.76E+00 1.29E+01 2.00E+00 ECOTOX
21 P-xylene 1.20E+04 1.00E+00 1.40E+01 0.00E+00 3.99E+00 0.00E+00 ECOTOX
22 Folpet 1.00E+02 2.00E+00 3.60E+01 5.97E+01 6.28E+00 6.00E+00 ECOTOX
23 Ethyl benzene 1.30E+04 1.00E+00 1.20E+01 0.00E+00 3.94E+00 0.00E+00 ECOTOX
24 Chlorothalonil 1.40E+02 1.00E+00 3.00E+01 3.32E+01 2.15E+00 6.00E+00 ECOTOX
25 Chlordane 4.70E+01 3.00E+00 3.70E+01 7.00E+00 1.04E+01 0.00E+00 ECOTOX
26 O-xylene 6.00E+03 1.00E+00 1.20E+01 0.00E+00 4.00E+00 0.00E+00 ECOTOX
27 Naphthalene 2.00E+03 2.00E+00 1.70E+01 0.00E+00 4.05E+00 0.00E+00 ECOTOX
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*X3,1 = nCIC, X3,2 = UNIP, X3,3 = P_VSA_LogP_4, X3,4 = RDF015 m, and X3,5 = CATS2D_04_AL; ** ECOTOX and PAN denote that the toxicity of the corresponding chemical is from the ECOTOX and PAN databases, respectively.

Table 1d.

Values of the toxicities (LC50/EC50) and descriptors (Xi,j)* of various chemicals to ten species, where Xi,j represents the jth descriptor in the ith QSAR model (i = 1,2,3, …,10; j = 1,2, …,8). Toxicities of 30 chemicals to B. calyciflorus.

No. Chemical LC50/EC50 (μg⋅L−1) X4,1 X4,2 X4,3 X4,4 X4,5 X4,6 Resource**
1 Chlorpyrifos (CHL) 1.16E+04 3.51E+02 3.60E+02 1.19E+02 7.61E+00 9.79E+00 0.00E+00 ECOTOX
2 Paraquat (PAR) 1.94E+04 1.86E+02 1.68E+02 0.00E+00 8.20E+00 8.30E+00 0.00E+00 ECOTOX
3 Thiobencarb 1.78E+04 2.58E+02 2.58E+02 3.91E+01 7.12E+00 8.65E+00 0.00E+00 ECOTOX
4 Endothall 2.70E+05 1.86E+02 1.26E+02 0.00E+00 1.12E+01 1.01E+01 2.00E+00 ECOTOX
5 Benzene 3.16E+04 7.81E+01 0.00E+00 0.00E+00 1.42E+01 3.65E+00 0.00E+00 ECOTOX
6 Phenol 2.75E+05 9.41E+01 1.40E+01 0.00E+00 1.28E+01 3.92E+00 2.00E+00 ECOTOX
7 Toluene 1.13E+05 9.22E+01 1.40E+01 0.00E+00 1.32E+01 8.14E+00 0.00E+00 ECOTOX
8 Chloroform 7.81E+06 1.19E+02 6.00E+00 0.00E+00 3.05E+01 1.27E+01 0.00E+00 ECOTOX
9 Lindane 2.70E+03 2.91E+02 6.00E+01 0.00E+00 1.40E+01 1.14E+01 0.00E+00 ECOTOX
10 Nicotine 2.19E+05 1.62E+02 1.06E+02 0.00E+00 1.00E+01 8.42E+00 0.00E+00 ECOTOX
11 Methanol 3.59E+07 3.21E+01 0.00E+00 0.00E+00 3.40E+01 8.77E+00 0.00E+00 ECOTOX
12 Fenitrothion 6.69E+03 2.77E+02 2.98E+02 9.19E+01 8.12E+00 9.36E+00 0.00E+00 ECOTOX
13 1,1,1-trichloroethane1 6.42E+06 1.33E+02 1.20E+01 0.00E+00 2.68E+01 1.19E+01 0.00E+00 ECOTOX
14 2,4,6-trinitrotoluene 5.55E+03 2.27E+02 2.08E+02 1.52E+02 9.02E+00 1.08E+01 0.00E+00 ECOTOX
15 2,3,4,6-tetrachlorophenol 2.88E+03 2.32E+02 6.00E+01 1.57E+02 1.19E+01 5.37E+00 0.00E+00 ECOTOX
16 1-octanol 9.30E+04 1.30E+02 6.00E+01 0.00E+00 8.84E+00 8.33E+00 1.00E+00 ECOTOX
17 1,3,5-trinitrobenzene 1.40E+03 2.13E+02 1.68E+02 1.52E+02 8.66E+00 5.86E+00 0.00E+00 ECOTOX
18 Warfarin 4.44E+05 3.08E+02 7.12E+02 0.00E+00 6.02E+00 8.90E+00 2.00E+00 ECOTOX
19 Ethyl alcohol 2.97E+07 4.61E+01 2.00E+00 0.00E+00 2.57E+01 8.60E+00 1.00E+00 ECOTOX
20 Acetaminophen 5.31E+06 1.51E+02 9.00E+01 0.00E+00 1.17E+01 9.62E+00 5.00E+00 ECOTOX
21 3,4-dichloro aniline 6.17E+04 1.62E+02 3.30E+01 7.83E+01 1.13E+01 4.46E+00 2.00E+00 ECOTOX
22 2,4-dinitrochlorobenzene 1.30E+03 2.03E+02 1.29E+02 1.41E+02 9.80E+00 5.41E+00 0.00E+00 ECOTOX
23 2,4-D 1.93E+05 2.21E+02 1.55E+02 7.83E+01 1.01E+01 9.92E+00 0.00E+00 ECOTOX
24 Diazinon 2.92E+04 3.04E+02 4.33E+02 4.12E+01 5.43E+00 8.37E+00 0.00E+00 PAN
25 Methylene chloride 2.02E+06 8.49E+01 2.00E+00 0.00E+00 3.07E+01 1.11E+01 0.00E+00 PAN
26 Methyl parathion 1.62E+04 2.63E+02 2.58E+02 9.19E+01 9.18E+00 9.70E+00 0.00E+00 PAN
27 Acetylsalicylic acid 1.41E+05 1.80E+02 1.54E+02 0.00E+00 1.04E+01 1.01E+01 1.00E+00 PAN
28 Xylene 2.71E+05 1.06E+02 1.20E+01 0.00E+00 1.19E+01 8.13E+00 0.00E+00 PAN
29 PCP 2.11E+03 2.66E+02 6.00E+01 1.96E+02 1.16E+01 5.72E+00 0.00E+00 PAN
30 N-hexane 6.83E+04 8.62E+01 1.60E+01 0.00E+00 1.19E+01 8.09E+00 0.00E+00 PAN
Open in a new tab

*X4,1 = MW, X4,2 = CENT, X4,3 = P_VSA_LogP_8, X4,4 = HGM, X4,5 = HATSe, and X4,6 = CATS2D_02_DL; ** ECOTOX and PAN denote that the toxicity of the corresponding chemical is from the ECOTOX and PAN databases, respectively.

Table 1e.

Values of the toxicities (LC50/EC50) and descriptors (Xi,j)* of various chemicals to ten species, where Xi,j represents the jth descriptor in the ith QSAR model (i = 1,2,3, …,10; j = 1,2, …,8). Toxicities of 33 chemicals to C. dubia.

No. Chemical LC50/EC50 (μg⋅L−1) X5,1 X5,2 X5,3 X5,4 X5,5 Resource**
1 Dimethoate (DIM) 1.55E+03 5.91E+00 −3.25E+00 0.00E+00 0.00E+00 0.00E+00 ECOTOX
2 Malathion (MAL) 2.00E+00 6.09E+00 −6.57E+00 2.00E+00 2.00E+00 4.00E+00 ECOTOX
3 Paraquat (PAR) 4.41E+02 5.51E+00 −2.02E+00 0.00E+00 2.00E+00 2.00E+00 ECOTOX
4 Chlorobenzene 1.27E+04 5.35E+00 −7.16E-01 0.00E+00 0.00E+00 0.00E+00 ECOTOX
5 Phenol 6.33E+03 5.10E+00 −4.20E-01 0.00E+00 2.00E+00 1.00E+00 ECOTOX
6 Chloroform 2.90E+05 4.28E+00 −8.35E-01 0.00E+00 0.00E+00 0.00E+00 ECOTOX
7 Nitrofen 2.17E+02 5.72E+00 −2.45E+00 1.00E+00 1.10E+01 4.00E+00 ECOTOX
8 Para-chlorophenol 9.00E+03 5.44E+00 −6.49E-01 0.00E+00 2.00E+00 0.00E+00 ECOTOX
9 Atrazine 3.00E+04 5.10E+00 −5.79E-01 0.00E+00 0.00E+00 0.00E+00 ECOTOX
10 Fipronil sulfone 1.85E+01 6.53E+00 −1.91E+00 0.00E+00 4.00E+00 5.00E+00 ECOTOX
11 Ethyl alcohol 6.21E+05 3.13E+00 −1.09E+00 0.00E+00 0.00E+00 0.00E+00 ECOTOX
12 Carbaryl 1.16E+01 5.75E+00 −2.99E+00 1.00E+00 3.00E+00 5.00E+00 ECOTOX
13 3,4,5-trichlorophenol 3.90E+02 5.81E+00 −1.39E+00 0.00E+00 0.00E+00 2.00E+00 ECOTOX
14 2,4-xylenol 4.02E+03 5.39E+00 −1.84E+00 0.00E+00 3.00E+00 1.00E+00 ECOTOX
15 Chlorfenvinphos 4.00E-01 6.11E+00 −5.70E+00 0.00E+00 2.00E+00 1.20E+01 ECOTOX
16 Carbofuran phenol 5.69E+01 5.47E+00 −3.47E+00 1.00E+00 4.00E+00 3.00E+00 ECOTOX
17 Carbofuran 2.60E+00 5.49E+00 −4.46E+00 2.00E+00 4.00E+00 4.00E+00 ECOTOX
18 Chromic acid 1.45E+02 6.08E+00 −4.52E-01 0.00E+00 0.00E+00 0.00E+00 ECOTOX
19 2,4,5-trichlorophenol 1.74E+03 5.77E+00 −1.28E+00 0.00E+00 2.00E+00 1.00E+00 ECOTOX
20 Esfenvalerate 2.20E-01 5.56E+00 −6.13E+00 2.00E+00 1.10E+01 1.40E+01 ECOTOX
21 Diazinon 5.16E-01 6.35E+00 −7.38E+00 1.00E+00 4.00E+00 9.00E+00 ECOTOX
22 Propanil 2.33E+03 5.68E+00 −3.01E+00 0.00E+00 1.00E+00 2.00E+00 ECOTOX
23 Methoxychlor 1.41E+01 5.96E+00 −4.54E+00 2.00E+00 4.00E+00 2.00E+00 ECOTOX
24 Fenthion 1.71E+00 6.35E+00 −3.43E+00 1.00E+00 2.00E+00 5.00E+00 ECOTOX
25 Propylene glycol 5.89E+05 3.95E+00 −1.38E+00 0.00E+00 1.00E+00 0.00E+00 ECOTOX
26 Methyl parathion 2.61E+00 6.37E+00 −1.87E+00 1.00E+00 8.00E+00 8.00E+00 PAN
27 PCP 3.26E+02 6.03E+00 −1.73E+00 0.00E+00 2.00E+00 2.00E+00 PAN
28 Parathion 2.30E-01 6.37E+00 −4.78E+00 1.00E+00 8.00E+00 1.20E+01 PAN
29 Molinate 5.00E+03 4.98E+00 −4.04E+00 0.00E+00 2.00E+00 4.00E+00 PAN
30 Mevinphos 9.50E-01 5.79E+00 −1.57E+00 1.00E+00 0.00E+00 8.00E+00 PAN
31 Butachlor 3.00E+03 5.53E+00 −1.17E+01 0.00E+00 7.00E+00 9.00E+00 PAN
32 Fluoranthene 4.50E+01 6.07E+00 −2.49E+00 0.00E+00 0.00E+00 0.00E+00 PAN
33 Alachlor 1.07E+04 5.53E+00 −8.77E+00 0.00E+00 6.00E+00 7.00E+00 PAN
Open in a new tab

*X5,1 = SpDiam_B(m), X5,2 = Mor03u, X5,3 = O-060, X5,4 = CATS2D_03_AL, and X5,5 = CATS2D_04_AL; ** ECOTOX and PAN denote that the toxicity of the corresponding chemical is from the ECOTOX and PAN databases, respectively.

Table 1f.

Values of the toxicities (LC50/EC50) and descriptors (Xi,j)* of various chemicals to ten species, where Xi,j represents the jth descriptor in the ith QSAR model (i = 1,2,3, …,10; j = 1,2, …,8). Toxicities of 20 chemicals to T. tubifex.

No. Chemical LC50/EC50 (μg⋅L−1) X6,1 X6,2 X6,3 X6,4 Resource**
1 Dimethoate (DIM) 3.80E+03 3.74E+00 3.82E+00 1.75E+00 1.58E+00 ECOTOX
2 Endosulfan ii (beta) 1.00E+03 3.39E+00 4.32E+00 2.82E+00 3.77E+00 ECOTOX
3 Dinitro cresol 5.80E+03 2.83E+00 3.44E+00 5.14E-01 5.77E+00 ECOTOX
4 Zineb 2.70E+02 3.16E+00 9.25E-01 3.39E+00 −7.02E-01 ECOTOX
5 Phenol 7.51E+05 7.07E-01 2.63E+00 0.00E+00 −1.69E+00 ECOTOX
6 Tefluthrin 5.28E+01 4.69E+00 5.78E+00 3.91E+00 9.89E+00 ECOTOX
7 Trichlorfon 4.60E+03 4.12E+00 4.35E+00 0.00E+00 −2.73E+00 ECOTOX
8 Brodifacoum 1.00E+04 2.55E+00 6.10E+00 4.32E+00 −3.42E+00 ECOTOX
9 4,5,6,7,8,8-hexachloro-1,3,3a,4,7,7a-hexahydro-4,7-methanoisobenzofuran 1.00E+05 3.32E+00 2.41E+00 0.00E+00 −9.10E-01 ECOTOX
10 (z)-tributyl [(1-oxo-9-octadecenyl)oxy]stannane 2.00E+01 5.92E+00 5.70E+00 4.11E+00 7.80E+00 ECOTOX
11 Chlorpropham 3.80E+03 3.00E+00 4.16E+00 2.38E+00 3.19E+00 ECOTOX
12 Meturin 2.16E+04 2.74E+00 3.88E+00 1.11E+00 3.17E+00 ECOTOX
13 Methyl paraoxon 4.47E+03 3.61E+00 4.54E+00 2.77E+00 −1.67E+00 ECOTOX
14 Lead acetate 1.95E+04 3.54E+00 2.54E+00 0.00E+00 7.28E-01 ECOTOX
15 Heptachlor epoxide 1.00E+04 3.54E+00 2.54E+00 0.00E+00 7.28E-01 ECOTOX
16 Heptachlor 1.83E+03 3.39E+00 2.46E+00 0.00E+00 1.61E+00 ECOTOX
17 EPTC 1.85E+04 3.46E+00 4.41E+00 1.69E+00 3.00E+00 PAN
18 Tributyltin oxide 6.00E+00 5.57E+00 4.36E+00 4.40E+00 4.79E+00 PAN
19 Endrin 2.20E+04 3.61E+00 2.71E+00 4.03E-01 1.14E+00 PAN
20 Thiram 6.70E+02 3.74E+00 1.41E+00 2.18E+00 −5.57E-01 PAN
Open in a new tab

*X6,1 = DBI, X6,2 = MAXDP, X6,3 = ATS7m, and X6,4 = Mor13s; ** ECOTOX and PAN denote that the toxicity of the corresponding chemical is from the ECOTOX and PAN databases, respectively.

Table 1g.

Values of the toxicities (LC50/EC50) and descriptors (Xi,j)* of various chemicals to ten species, where Xi,j represents the jth descriptor in the ith QSAR model (i = 1,2,3, …,10; j = 1,2, …,8). Toxicities of 26 chemicals to C. riparius.

No. Chemical LC50/EC50 (μg⋅L−1) X7,1 X7,2 X7,3 X7,4 X7,5 Resource**
1 Malathion (MAL) 2.69E+04 0.00E+00 1.88E+00 4.81E-01 6.00E+00 1.00E+00 ECOTOX
2 Endosulfan sulfate 1.00E+02 6.00E+00 1.17E+00 3.01E-01 2.00E+00 5.00E+00 ECOTOX
3 Endosulfan 1.00E+02 6.00E+00 1.08E+00 1.41E-01 2.00E+00 5.00E+00 ECOTOX
4 Dichlorodiphenyl ether 1.35E+03 2.00E+00 1.15E+00 2.48E-01 4.00E+00 7.00E+00 ECOTOX
5 Ethyl acetate 7.50E+04 0.00E+00 1.43E+00 2.05E-01 3.00E+00 0.00E+00 ECOTOX
6 Pyridine 2.69E+04 0.00E+00 1.03E+00 1.55E-01 0.00E+00 0.00E+00 ECOTOX
7 Phenol 5.00E+05 0.00E+00 1.10E+00 2.58E-01 2.00E+00 0.00E+00 ECOTOX
8 Toluene 4.70E+04 0.00E+00 1.02E+00 2.25E-01 0.00E+00 0.00E+00 ECOTOX
9 P-dichlorobenzene 1.20E+04 2.00E+00 1.83E+00 1.24E-01 0.00E+00 0.00E+00 ECOTOX
10 Aniline 1.75E+05 0.00E+00 1.04E+00 3.08E-01 0.00E+00 0.00E+00 ECOTOX
11 3,4-dichloroaniline 1.60E+03 2.00E+00 1.17E+00 2.47E-01 0.00E+00 0.00E+00 ECOTOX
12 O-cresol 3.40E+04 0.00E+00 1.46E+00 2.98E-01 2.00E+00 0.00E+00 ECOTOX
13 1,2,3-trichlorobenzene 1.70E+03 3.00E+00 1.63E+00 9.30E-02 0.00E+00 1.00E+00 ECOTOX
14 Butyl benzyl phthalate 1.34E+03 0.00E+00 1.01E+00 5.72E-01 6.00E+00 1.30E+01 ECOTOX
15 Trichloro ethylene 6.40E+04 3.00E+00 0.00E+00 3.10E-02 0.00E+00 0.00E+00 ECOTOX
16 1,1,2-trichloroethane 1.47E+04 3.00E+00 0.00E+00 7.00E-02 0.00E+00 0.00E+00 ECOTOX
17 N-propyl alcohol 2.35E+04 0.00E+00 9.21E-01 2.44E-01 1.00E+00 0.00E+00 ECOTOX
18 Chloroform 8.43E+04 3.00E+00 0.00E+00 2.30E-02 0.00E+00 0.00E+00 ECOTOX
19 Dichlorvos 2.30E+04 2.00E+00 5.95E-01 1.72E-01 1.00E+00 0.00E+00 ECOTOX
20 Isopropanol 1.25E+07 0.00E+00 0.00E+00 2.44E-01 2.00E+00 0.00E+00 ECOTOX
21 Brestan 5.00E+01 0.00E+00 2.49E+00 5.40E-01 2.00E+00 1.20E+01 ECOTOX
22 Pentachlorobenzene 2.71E+02 5.00E+00 1.25E+00 3.10E-02 0.00E+00 4.00E+00 ECOTOX
23 Diazinon 1.57E+02 0.00E+00 1.67E+00 3.89E+00 3.00E+00 2.00E+00 PAN
24 Pentachlorophenol 3.13E+02 5.00E+00 1.18E+00 1.04E-01 2.00E+00 4.00E+00 PAN
25 Tributyltin oxide 1.10E+01 0.00E+00 2.87E+00 1.28E+00 6.00E+00 1.70E+01 PAN
26 Acetone 1.30E+07 0.00E+00 0.00E+00 1.58E-01 2.00E+00 0.00E+00 PAN
Open in a new tab

*X7,1 = nCL, X7,2 = GATS4m, X7,3 = RDF010 m, X7,4 = F02[C–O], and X7,5 = CATS3D_05_LL; ** ECOTOX and PAN denote that the toxicity of the corresponding chemical is from the ECOTOX and PAN databases, respectively.

Table 1h.

Values of the toxicities (LC50/EC50) and descriptors (Xi,j)* of various chemicals to ten species, where Xi,j represents the jth descriptor in the ith QSAR model (i = 1,2,3, …,10; j = 1,2, …,8). Toxicities of 30 chemicals to C. dipterum.

No. Chemical LC50/EC50 (μg⋅L−1) X8,1 X8,2 X8,3 X8,4 X8,5 Resource**
1 Chlorpyrifos (CHL) 1.00E+00 3.51E+02 7.11E+00 4.95E+00 4.38E+00 6.00E+00 ECOTOX
2 Paraquat (PAR) 2.80E+04 1.86E+02 5.00E+00 3.32E+00 1.40E+00 0.00E+00 ECOTOX
3 Thiobencarb 1.20E+3 2.58E+02 1.04E+01 5.96E+00 2.49E+00 2.00E+00 ECOTOX
4 2-propen-1-amine 3.00E+04 5.71E+01 3.84E+00 4.32E+00 7.18E-01 0.00E+00 ECOTOX
5 1-heptanol 1.34E+05 1.16E+02 0.00E+00 3.75E+00 7.39E-01 0.00E+00 ECOTOX
6 Propoxur 1.30E+02 2.09E+02 1.29E+01 5.38E+00 3.28E+00 0.00E+00 ECOTOX
7 Zineb 4.00E+04 2.10E+02 6.31E+00 3.27E+00 1.24E+00 0.00E+00 ECOTOX
8 Benzene 3.40E+04 7.81E+01 0.00E+00 7.63E-01 2.04E+00 0.00E+00 ECOTOX
9 Ethyl acetate 4.80E+05 8.81E+01 2.84E+00 2.28E+00 7.01E-01 0.00E+00 ECOTOX
10 Pyridine 1.65E+05 7.91E+01 0.00E+00 1.31E+00 1.60E+00 0.00E+00 ECOTOX
11 Phenol 3.44E+04 9.41E+01 1.16E+00 1.01E+00 1.89E+00 0.00E+00 ECOTOX
12 Aniline 2.20E+05 9.31E+01 2.50E+00 2.66E+00 1.87E+00 0.00E+00 ECOTOX
13 Salicylaldehyde 1.30E+04 1.22E+02 1.86E+00 2.03E+00 2.43E+00 0.00E+00 ECOTOX
14 Propanoic acid, ethyl ester 1.94E+05 1.02E+02 3.51E+00 2.54E+00 1.17E+00 0.00E+00 ECOTOX
15 O-cresol 5.00E+04 1.08E+02 1.85E+00 1.38E+00 2.26E+00 0.00E+00 ECOTOX
16 Trichloro ethylene 4.20E+04 1.31E+02 1.75E+00 2.74E-01 1.16E+00 0.00E+00 ECOTOX
17 Nitrofen 1.00E+04 2.84E+02 1.41E+01 9.34E-01 1.71E+00 0.00E+00 ECOTOX
18 Kasugamycin 4.00E+04 3.61E+02 8.58E+00 8.06E+00 1.79E+00 0.00E+00 ECOTOX
19 Ferbam 5.60E+02 2.77E+02 1.10E+01 9.57E+00 2.14E+00 2.20E+01 ECOTOX
20 Fenitrothion 3.20E+00 2.26E+02 1.34E+01 5.03E+00 1.99E+00 0.00E+00 ECOTOX
21 DDT 8.50E+02 2.37E+02 7.68E+00 6.57E+00 3.99E+00 1.60E+01 ECOTOX
22 Cartap 7.50E+01 2.01E+02 6.08E+00 2.87E+00 2.38E+00 0.00E+00 ECOTOX
23 Carbaryl 3.70E+02 3.04E+02 1.31E+01 6.53E+00 6.52E+00 6.00E+00 ECOTOX
24 PCP 5.90E+03 5.81E+01 1.30E+00 7.91E-01 6.85E-01 0.00E+00 ECOTOX
25 Acetone 7.60E+06 2.91E+02 9.79E+00 8.06E+00 1.94E+00 2.20E+01 PAN
26 Parathion 2.20E+00 2.66E+02 4.38E+00 2.00E-03 2.88E+00 0.00E+00 PAN
27 Chlorothalonil 1.80E+03 2.02E+02 3.07E+01 4.00E+00 1.63E+00 0.00E+00 PAN
28 Rotenone 5.60E+01 3.94E+02 3.79E+01 8.70E+00 2.64E+00 0.00E+00 PAN
29 Azinphos-methyl 1.23E+01 3.17E+02 1.33E+01 5.98E+00 2.26E+00 1.80E+01 PAN
30 Thiram 1.02E+03 2.40E+02 6.18E+00 5.71E+00 1.71E+00 0.00E+00 PAN
Open in a new tab

*X8,1 = MW, X8,2 = Chi1_EA(dm), X8,3 = RDF020u, X8,4 = L2u, and X8,5 = CATS3D_04_AL; ** ECOTOX and PAN denote that the toxicity of the corresponding chemical is from the ECOTOX and PAN databases, respectively.

Table 1i.

Values of the toxicities (LC50/EC50) and descriptors (Xi,j)* of various chemicals to ten species, where Xi,j represents the jth descriptor in the ith QSAR model (i = 1,2,3, …,10; j = 1,2, …,8). Toxicities of 41 chemicals to C. variegatus.

No. Chemical LC50/EC50 (μg⋅L−1) X9,1 X9,2 X9,3 X9,4 X9,5 X9,6 Resource**
1 Chlorpyrifos (CHL) 1.36E+02 3.51E+02 3.10E+01 4.24E+02 1.63E+00 0.00E+00 1.03E+01 ECOTOX
2 Glyphosate (GLY) 2.40E+05 1.69E+02 1.67E+01 2.12E+02 5.00E-01 4.58E-01 3.84E+00 ECOTOX
3 Dimethoate (DIM) 1.11E+05 2.29E+02 2.08E+01 2.44E+02 5.00E-01 6.07E-01 5.71E-01 ECOTOX
4 Acetochlor (ACE) 2.86E+03 2.70E+02 3.68E+01 2.56E+02 1.69E+00 1.10E+00 1.01E+01 ECOTOX
5 Dichloroethane 1.80E+05 9.90E+01 2.50E+01 1.08E+02 0.00E+00 0.00E+00 3.30E+00 ECOTOX
6 Methyl chloroform 7.10E+04 1.33E+02 2.50E+01 1.64E+02 0.00E+00 0.00E+00 4.96E+00 ECOTOX
7 Chlorobenzene 1.00E+04 1.13E+02 5.00E+01 1.10E+02 1.87E-01 0.00E+00 8.27E+00 ECOTOX
8 Diethanolamine 5.40E+05 1.05E+02 2.22E+01 8.20E+01 1.25E-01 0.00E+00 8.40E-01 ECOTOX
9 Diphenyl ether 2.40E+03 1.70E+02 5.22E+01 1.58E+02 3.75E-01 0.00E+00 1.15E+01 ECOTOX
10 Toluene 1.30E+04 9.22E+01 4.67E+01 6.20E+01 1.87E-01 0.00E+00 6.80E+00 ECOTOX
11 Camphorene 1.90E+03 2.61E+02 3.73E+01 1.22E+02 7.50E-01 6.80E-01 3.02E+01 ECOTOX
12 Tetrachloroethane 1.20E+04 1.68E+02 2.50E+01 2.16E+02 0.00E+00 0.00E+00 6.78E+00 ECOTOX
13 Acenaphthene 2.61E+03 1.54E+02 5.45E+01 1.26E+02 8.47E-01 0.00E+00 1.57E+01 ECOTOX
14 Trichloro ethylene 7.18E+04 1.31E+02 3.33E+01 1.72E+02 0.00E+00 0.00E+00 4.33E+00 ECOTOX
15 Dichlorvos 1.03E+04 2.21E+02 2.22E+01 2.94E+02 5.00E-01 0.00E+00 1.55E+00 ECOTOX
16 Nitrobenzene 5.90E+04 1.23E+02 4.29E+01 1.58E+02 4.37E-01 0.00E+00 3.56E+00 ECOTOX
17 Pentachloroethane 1.16E+05 2.02E+02 2.50E+01 2.70E+02 0.00E+00 1.20E+00 8.75E+00 ECOTOX
18 Cacodylic acid 9.90E+05 1.38E+02 1.67E+01 8.80E+01 0.00E+00 0.00E+00 1.44E+00 ECOTOX
19 Amitrole 1.00E+06 8.41E+01 2.00E+01 1.00E+02 2.22E-01 0.00E+00 5.40E-02 ECOTOX
20 Trichlorfon 1.53E+04 2.57E+02 2.00E+01 3.32E+02 1.50E+00 0.00E+00 2.39E-01 ECOTOX
21 Carbaryl 2.65E+03 2.01E+02 4.62E+01 2.16E+02 8.12E-01 3.66E-01 4.94E+00 ECOTOX
22 2,4-D 1.28E+04 2.21E+02 4.21E+01 2.90E+02 6.87E-01 9.22E-01 5.54E+00 ECOTOX
23 1-naphthol 1.80E+03 1.44E+02 5.26E+01 1.36E+02 6.87E-01 0.00E+00 6.95E+00 ECOTOX
24 Bronopol 5.90E+04 2.00E+02 2.00E+01 2.20E+02 6.25E-01 4.15E-01 4.20E-02 ECOTOX
25 1,2-dichlorobenzene 9.70E+03 1.47E+02 5.00E+01 1.66E+02 3.75E-01 0.00E+00 1.21E+01 ECOTOX
26 1,1-dichloroethylene 2.50E+05 9.69E+01 3.33E+01 1.18E+02 0.00E+00 0.00E+00 2.80E+00 ECOTOX
27 Bromoform 1.13E+04 2.53E+02 2.00E+01 1.56E+02 0.00E+00 −1.48E+00 5.85E+00 ECOTOX
28 Dichloromethane 3.30E+05 8.49E+01 2.00E+01 1.02E+02 0.00E+00 −1.20E+00 1.86E+00 ECOTOX
29 Fentin hydroxide 2.94E+01 3.50E+02 5.29E+01 1.92E+02 1.31E+00 0.00E+00 3.56E+01 ECOTOX
30 Hexachlorocyclopentadiene 4.50E+01 2.73E+02 4.55E+01 3.74E+02 2.21E+00 7.45E-01 1.27E+01 ECOTOX
31 2-butanone 4.00E+05 7.21E+01 3.08E+01 5.80E+01 0.00E+00 0.00E+00 4.29E-01 ECOTOX
32 Isophorone 1.40E+05 1.38E+02 3.75E+01 1.04E+02 1.38E+00 6.80E-01 3.79E+00 ECOTOX
33 DEF 7.67E+02 3.15E+02 2.73E+01 2.08E+02 7.50E-01 0.00E+00 1.10E+01 ECOTOX
34 Heptachlor 6.20E+00 3.73E+02 4.55E+01 4.68E+02 5.19E+00 1.46E+00 2.63E+01 ECOTOX
35 Butyl benzyl phthalate 9.65E+03 3.12E+02 4.42E+01 3.22E+02 1.31E+00 1.67E+00 1.67E+01 ECOTOX
36 10,10-oxybisphenoxyarsine 8.00E+00 5.02E+02 5.33E+01 4.30E+02 1.88E+00 8.60E-01 1.25E+01 ECOTOX
37 Endrin 4.00E-01 3.81E+02 4.44E+01 4.68E+02 4.94E+00 1.46E+00 1.98E+01 PAN
38 Fenthion 1.20E+03 2.78E+02 3.23E+01 2.84E+02 1.31E+00 0.00E+00 6.21E+00 PAN
39 Captan 1.90E+03 3.01E+02 3.75E+01 3.72E+02 2.36E+00 2.00E+00 3.32E+00 PAN
40 Dimethyl phthalate 4.10E+04 1.94E+02 4.17E+01 2.46E+02 1.13E+00 1.67E+00 4.02E+00 PAN
41 Diethyl phthalate 2.95E+04 2.22E+02 4.00E+01 2.54E+02 1.38E+00 1.67E+00 6.64E+00 PAN
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*X9,1 = MW, X9,2 = C%, X9,3 = ZM1V, X9,4 = GGI3, X9,5 = Eig02_EA(dm), and X9,6 = MLOGP2; ** ECOTOX and PAN denote that the toxicity of the corresponding chemical is from the ECOTOX and PAN databases, respectively.

Table 1j.

Values of the toxicities (LC50/EC50) and descriptors (Xi,j)* of various chemicals to ten species, where Xi,j represents the jth descriptor in the ith QSAR model (i = 1,2,3, …,10; j = 1,2, …,8). Toxicities of 39 chemicals to S. capricornutum.

No. Chemical LC50/EC50 (μg⋅L−1) X10,1 X10,2 X10,3 X10,4 X10,5 X10,6 X10,7 Resource**
1 Chlorpyrifos (CHL) 7.69E+02 3.40E+00 2.74E+01 1.37E+00 4.23E+01 4.70E+01 0.00E+00 0.00E+00 ECOTOX
2 Acetochlor (ACE) 1.43E+03 3.30E+00 2.12E+01 9.86E-01 4.08E+01 2.35E+01 0.00E+00 0.00E+00 ECOTOX
3 Cyanazine 2.00E+02 3.22E+00 1.78E+01 1.85E+00 1.03E+02 4.56E+01 0.00E+00 3.00E+00 ECOTOX
4 Mefenacet 2.00E+02 4.03E+00 1.90E+01 1.58E+00 4.66E+01 7.46E-01 1.00E+00 0.00E+00 ECOTOX
5 Cyclosulfamuron 1.00E+02 4.47E+00 3.16E+01 1.53E+00 4.89E+01 9.33E+01 0.00E+00 0.00E+00 ECOTOX
6 3-chloro-p-toluidine hydrochloride 1.60E+04 6.93E-01 1.39E+01 9.12E-01 1.20E+01 4.45E+01 0.00E+00 2.00E+00 ECOTOX
7 Methyl chloroform 5.00E+05 0.00E+00 0.00E+00 0.00E+00 0.00E+00 1.17E+02 0.00E+00 0.00E+00 ECOTOX
8 3,4-dichloroaniline 2.03E+03 6.93E-01 1.01E+01 1.39E+00 0.00E+00 0.00E+00 0.00E+00 2.00E+00 ECOTOX
9 Trichloro ethylene 4.19E+05 0.00E+00 0.00E+00 0.00E+00 0.00E+00 9.01E+01 0.00E+00 0.00E+00 ECOTOX
10 1,1,2-trichloroethane 2.07E+05 0.00E+00 0.00E+00 0.00E+00 0.00E+00 1.18E+01 0.00E+00 0.00E+00 ECOTOX
11 Lindane 1.62E+03 1.95E+00 5.53E+01 1.25E+00 0.00E+00 0.00E+00 0.00E+00 0.00E+00 ECOTOX
12 1-chloronaphthalene 8.50E+02 3.05E+00 9.54E+00 1.75E+00 0.00E+00 0.00E+00 0.00E+00 0.00E+00 ECOTOX
13 1,3-dichloropropane 4.90E+04 0.00E+00 1.32E+01 0.00E+00 0.00E+00 0.00E+00 0.00E+00 0.00E+00 ECOTOX
14 1,3-dichlorobenzene 1.25E+04 0.00E+00 1.01E+01 2.61E+00 0.00E+00 0.00E+00 0.00E+00 0.00E+00 ECOTOX
15 1,1,2,2-tetrachloroethane 8.90E+04 0.00E+00 0.00E+00 0.00E+00 0.00E+00 2.35E+01 0.00E+00 0.00E+00 ECOTOX
16 1,2-benzenedicarboxylic acid, ditridecyl ester 6.00E+02 3.97E+00 5.28E+01 1.23E+00 6.47E+01 0.00E+00 0.00E+00 0.00E+00 ECOTOX
17 1,2-benzenedicarboxylic acid, diisononyl ester 1.80E+03 3.81E+00 4.28E+01 1.34E+00 6.47E+01 0.00E+00 0.00E+00 0.00E+00 ECOTOX
18 1,2,4-trichlorobenzene 9.46E+03 6.93E-01 1.44E+01 1.01E+00 0.00E+00 0.00E+00 0.00E+00 0.00E+00 ECOTOX
19 1,2,4,5-tetrachlorobenzene 4.98E+04 1.10E+00 1.68E+01 0.00E+00 0.00E+00 0.00E+00 0.00E+00 0.00E+00 ECOTOX
20 1,2,3,5-tetrachlorobenzene 1.74E+04 1.10E+00 1.68E+01 1.79E+00 0.00E+00 0.00E+00 0.00E+00 0.00E+00 ECOTOX
21 1,1,1-trichloroethane 5.00E+05 0.00E+00 0.00E+00 0.00E+00 0.00E+00 1.17E+02 0.00E+00 0.00E+00 ECOTOX
22 2,3,4-trichlorophenol 2.00E+03 1.39E+00 1.50E+01 1.24E+00 4.27E+01 0.00E+00 0.00E+00 2.00E+00 ECOTOX
23 2,3,4,6-tetrachlorophenol 1.30E+03 1.61E+00 1.80E+01 7.99E-01 4.27E+01 0.00E+00 0.00E+00 2.00E+00 ECOTOX
24 2,4-D 2.50E+04 2.49E+00 1.12E+01 8.03E-01 6.87E+01 0.00E+00 0.00E+00 0.00E+00 ECOTOX
25 Propylene dichloride 8.30E+04 0.00E+00 8.42E+00 0.00E+00 0.00E+00 0.00E+00 0.00E+00 0.00E+00 ECOTOX
26 Pentachlorophenol 2.69E+02 1.95E+00 1.81E+01 8.12E-01 4.27E+01 0.00E+00 0.00E+00 2.00E+00 ECOTOX
27 1,1-dichloroethylene 4.79E+05 0.00E+00 0.00E+00 0.00E+00 0.00E+00 7.83E+01 0.00E+00 0.00E+00 ECOTOX
28 Dichloromethane 5.00E+05 0.00E+00 0.00E+00 0.00E+00 0.00E+00 2.35E+01 0.00E+00 0.00E+00 ECOTOX
29 Methyl methacrylate 8.61E+04 0.00E+00 7.12E+00 9.90E-02 3.23E+01 0.00E+00 1.00E+00 0.00E+00 ECOTOX
30 Diethyl phthalate 1.02E+05 3.14E+00 1.23E+01 1.56E+00 6.47E+01 0.00E+00 0.00E+00 0.00E+00 ECOTOX
31 Buctril 2.90E+03 1.95E+00 6.39E+01 1.02E+00 5.93E+01 0.00E+00 0.00E+00 0.00E+00 ECOTOX
32 Tetrachloroethylene 5.00E+05 0.00E+00 0.00E+00 0.00E+00 0.00E+00 1.57E+02 0.00E+00 0.00E+00 PAN
33 Glufosinate 4.65E+04 0.00E+00 1.74E+01 9.30E-01 8.90E+01 0.00E+00 1.00E+00 1.00E+00 PAN
34 Flumetsulam 1.92E+04 4.32E+00 1.32E+01 1.05E+00 1.11E+02 4.24E+01 0.00E+00 0.00E+00 PAN
35 Ethametsulfuron 8.60E+03 4.14E+00 2.12E+01 1.34E+00 2.07E+02 1.25E+01 1.00E+00 1.00E+00 PAN
36 Prometryn 1.35E+01 3.37E+00 2.13E+01 2.42E+00 8.64E+01 4.49E+00 1.00E+00 4.00E+00 PAN
37 Metolachlor 2.06E+02 3.37E+00 2.55E+01 1.02E+00 4.08E+01 0.00E+00 1.00E+00 0.00E+00 PAN
38 Isoproturon 2.10E+01 3.14E+00 1.90E+01 8.72E-01 2.51E+01 4.28E+00 2.00E+00 2.00E+00 PAN
39 Metribuzin 8.08E+01 3.09E+00 2.40E+01 2.83E+00 3.26E+01 6.93E-01 1.00E+00 1.00E+00 PAN
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*X10,1 = MPC07, X10,2 = ATSC4m, X10,3 = GATS5e, X10,4 = P_VSA_LogP_4, X10,5 = P_VSA_LogP_6, X10,6 = C-005, and X10,7 = CATS3D_02_DL; ** ECOTOX and PAN denote that the toxicity of the corresponding chemical is from the ECOTOX and PAN databases, respectively.

Table 2a.

Toxicities of six pesticides to various species. Acetochlor toxicity to 17 species.

No. Species LC50 (μg⋅L−1) Resource*
1 Xenopus laevis 3.03E+03/2.42E+03 ECOTOX
2 Bufo gargarizans tadpoles 1.33E+03 ECOTOX
3 Bufo gargarizans 1.32E+03 ECOTOX
4 Sheepshead minnow 3.90E+03/2.10E+03 ECOTOX
5 Bluegill 1.5E+03/1.6E+03/1.3E+03 ECOTOX
6 Rainbow trout, Donaldson trout 1.20E+03/3.80E+02/4.20E+02 ECOTOX
7 Opossum shrimp 5.30E+03/2.20E+03 ECOTOX
8 Danio rerio 3.04E+03/7.03E+02 PAN
9 Gobiocypris rarus 8.27E+02 PAN
10 B. b. japonicus 3.33E+03 QSAR
11 C. magister 5.00E+00 QSAR
12 T. tubifex 1.21E+03 QSAR
13 C. riparius 5.83E+03 QSAR
14 B. calyciflorus 4.63E+04 QSAR
15 C. dubia 8.72E+02 QSAR
16 C. dipterum 4.39E+00 QSAR
17 C. variegatus 3.35E+03 QSAR
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*ECOTOX, PAN, and QSAR denote that the toxicity of the chemical to the species is from the ECOTOX database, PAN database, and QSAR prediction, respectively. Bold: EC50/LC50 (μg·L-1) predicted by the developed QSAR models.

Table 2b.

Toxicities of six pesticides to various species. Chlorpyrifos toxicity to 97 species.

No. Species LC50 (μg⋅L−1) Resource*
1 Clawed toad 1.46E+04/5.64 E+02/2.41 E+03 ECOTOX
2 Amphipod 7.00E-02/1.40E-01/3.90E-01 ECOTOX
3 Tiger frog 1.90E+01 ECOTOX
4 Oligochaete 6.60E+01 ECOTOX
5 Red swamp crayfish 4.50 E+02/2.1 E+01 ECOTOX
6 Threespine stickleback 8.50E+00 ECOTOX
7 Indian catfish 2.20E+03 ECOTOX
8 Channel catfish 8.06 E+02/2.08 E+03 ECOTOX
9 Rohu, Labeo rohita 2.35E+03 ECOTOX
10 Opossum shrimp 1.50E-01 ECOTOX
11 Shrimp 2.80E-01/1.50E-01 ECOTOX
12 Chinese Mitten Crab 2.29E+01/1.44E+02/7.59E+01 ECOTOX
13 Crayfish 6.00E+00 ECOTOX
14 Crab 2.00E+02/6.00E+02 ECOTOX
15 California grunion 5.50E+00/6.00E+00/2.80E+00 ECOTOX
16 Inland silverside 1.03E+01/4.20E+00 ECOTOX
17 Atlantic silverside 5.00E-01/2.80E+00/4.40E+00/1.70E+00 ECOTOX
18 Tidewater silverside 1.03E+01/4.20E+00/2.00E+00 ECOTOX
19 Korean or Oriental shrimp 2.50E-01/1.00E-02 ECOTOX
20 White river crayfish 2.00E+00 ECOTOX
21 Western mosquitofish 5.70E+02 ECOTOX
22 Bluegill 3.00E+01/2.80E+02 ECOTOX
23 Fathead minnow 1.30E+02/1.70E+02 ECOTOX
24 Striped bass 5.80E-01/1.00E+03 ECOTOX
25 Striped mullet 5.40E+00 ECOTOX
26 Cutthroat trout 1.84E+01 ECOTOX
27 Gulf toadfish 5.20E+02 ECOTOX
28 Nile tilapia(young) 9.87E+01 ECOTOX
29 Nile tilapia(adult) 1.51E+02 ECOTOX
30 Mummichog 4.65E+00 ECOTOX
31 Rainbow trout 8.00E+00/4.50E+01 ECOTOX
32 Guppy 7.17E+00 ECOTOX
33 Ninespine stickleback 4.70E+00 ECOTOX
34 Rutilus rutilus 1.20E+02 ECOTOX
35 Lake trout, siscowet 1.40E+02 ECOTOX
36 Tilapia 2.40E+02 ECOTOX
37 Longnose killifish 4.10E+00 ECOTOX
38 Common eel 5.40E+02 ECOTOX
39 Tooth carp 1.70E-01 ECOTOX
40 Topsmelt 5.50E+00/4.50E+00 ECOTOX
41 Silver perch 1.70E+01 ECOTOX
42 Mozambique tilapia 2.60E+01 ECOTOX
43 Rana dalmatina tadpoles 5.17E+03 ECOTOX
44 Heteropneustes fossilis 1.76E+03/4.40E+02 ECOTOX
45 The marine invertebrate Donax faba 2.48E+02 ECOTOX
46 Goldfish 8.06E+02 ECOTOX
47 Catla 1.66E+03 ECOTOX
48 Snake-head catfish 3.65E+02 ECOTOX
49 Carp 2.35E+03/6.50E+02 ECOTOX
50 Sheepshead minnow 1.36E+02 ECOTOX
51 Ten Spotted Live- Bearer Fis 2.10E+02 ECOTOX
52 h Adult riceland prawns 2.53E+00 ECOTOX
53 Common carp 1.49E+02 ECOTOX
54 C. Gariepinus 8.60E+02 ECOTOX
55 The freshwater fish Puntius chola 2.19E+02 ECOTOX
56 African catfish Clarias gariepinus 8.61E+02 ECOTOX
57 Rainbow trout 9.00E+00 ECOTOX
58 Labeo rohita 4.43E+02 ECOTOX
59 Chinese toad tadpoles 8.00E+02 ECOTOX
60 Adult zebrafish 7.09E+02 ECOTOX
61 Oryzias latipes 2.67E+02 ECOTOX
62 Mosquito fish, Gambusia affinis 2.97E+02 ECOTOX
63 Cyprinus carpio 1.60E+02 ECOTOX
64 Freshwater teleost fish Channa punctatus 8.12E+02 ECOTOX
65 Freshwater prawn Palaemonetes argentinus 4.90E-01 ECOTOX
66 Nile tilapia larvae 1.57E+03 ECOTOX
67 The fry of common carp 8.00E+00 ECOTOX
68 Fish Oreochromis mossambicus 2.60E+01 ECOTOX
69 Estuarine amphipod Gammarus palustris 3.00E-01 ECOTOX
70 Neomysis integer 1.30E-01 ECOTOX
71 Neomysis integer 1.90E-01 ECOTOX
72 Freshwater catfish 2.20E+03 ECOTOX
73 Grass shrimp 3.70E-01 ECOTOX
74 Grass shrimp 4.40E-01 ECOTOX
75 Anguilla anguilla 5.40E-01 ECOTOX
76 Pimephales promelas 1.22E+02 ECOTOX
77 Rhinella fernandezae 1.51E+02 ECOTOX
78 Mosquitofish (Gambusia yucatana) 8.50E+01 ECOTOX
79 Brachydanio rerio 1.11E+03 ECOTOX
80 Zebra fish 1.94E+03 ECOTOX
81 Xiphophorus 1.71E+02 PAN
82 Pseudorasbora parva 2.73E+01 PAN
83 Sunfish 6.81E+01 PAN
84 Odontobutis potamophila 5.20E+01 PAN
85 Rare minnow embryo 7.59E+03 PAN
86 Brachydanio rerio 1.11E+03 PAN
87 Carassius auratus 1.85E+02 PAN
88 The embryos of Microhyla pulchra 1.97E+03 PAN
89 Silver carp 1.72E+02 PAN
90 Litopenaeus vannamei 7.58E-01 PAN
91 Paramisgurnus dabryanus 1.93E+02 PAN
92 Chironomus riparius 9.00E-02 PAN
93 Chironomus plumosus 1.30E+00/2.53E+02 PAN
94 B. b. japonicus 1.27E+04 QSAR
95 C. magister 2.50E+01 QSAR
96 T. tubifex 1.76E+02 QSAR
97 C. riparius 1.72E + 03 QSAR
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*ECOTOX, PAN, and QSAR denote that the toxicity of the chemical to the species is from the ECOTOX database, PAN database, and QSAR prediction, respectively. Bold: EC50/LC50 (μg·L-1) predicted by the developed QSAR models.

Table 2c.

Toxicities of six pesticides to various species. Dimethoate toxicity to 56 species.

No. Species LC50 (μg⋅L−1) Resource*
1 Gammarus pulex 2.20E+00 ECOTOX
2 Cyprinus carpio 2.61E+04 ECOTOX
3 Lepomis macrochirus 6.00E+03 ECOTOX
4 Mugilidae 2.30E+03 ECOTOX
5 Rana cyanophlyctis 3.60E+04 ECOTOX
6 Clarias batrachus 6.50E+03 ECOTOX
7 Metapenaeus ensis 2.31E+03 ECOTOX
8 Daphnia magna 5.04E+03/6.40E+03 ECOTOX
9 Pelteobagrus fulvidraco 7.55E+04 ECOTOX
10 Asellus aquaticus 2.96E+03 ECOTOX
11 Fundlus similis 1.00E+03 ECOTOX
12 Lymnaea stagnalis 1.92E+04 ECOTOX
13 Brachydanio rerio 3.16E+04 ECOTOX
14 Pteronarcys californica 4.30E+01 ECOTOX
15 Aedes aegypti 5.04E+03 ECOTOX
16 Oncorhynchus mykiss 6.20E+03/7.50E+03 ECOTOX
17 Rana hexadactyla 7.82E+00 ECOTOX
18 Bufo Melanostictus Schneider 1.32E+05 ECOTOX
19 Channa punctata 2.05E+04 ECOTOX
20 Catla catla 1.05E+04 ECOTOX
21 Cyclops strenuus 2.00E+03 ECOTOX
22 Tooth carp 1.17E+02 ECOTOX
23 Echinogammarus tibaldii 4.10E+03 ECOTOX
24 Rosy barb 4.78E+03 ECOTOX
25 Cirrhinus mrigala 1.01E+04 ECOTOX
26 Channa orientalis 4.48E+03 ECOTOX
27 Clarias batrachus 5.00E+03 ECOTOX
28 Cyprinodon variegatus 1.11E+05 ECOTOX
29 Cyprinus carpio 2.61E+04/4.65E+03 ECOTOX
30 Danio rerio 6.80E+03/7.80E+03 ECOTOX
31 Lepomis macrochirus 6.00E+03/9.60E+03 ECOTOX
32 Indian catfish 3.90E+04/1.05E+04/4.57E+03 ECOTOX
33 Labeo rohita 1.02E+04 ECOTOX
34 Catfish 2.20E+04 ECOTOX
35 Mugilidae 2.30E+00 ECOTOX
36 Phoxinus phoxinus 5.00E+02 ECOTOX
37 Rutilus rutilus 5.00E+02 ECOTOX
38 Salmo salar 1.30E+02 ECOTOX
39 Salmo trutta 1.30E+02/1.40E+02 ECOTOX
40 Salvelinus alpinus 1.30E+02 ECOTOX
41 Salvelinus namaycush 1.30E+02 ECOTOX
42 Therapon jarbua 7.00E+02 PAN
43 Sheepshead minnow 1.30E+04 PAN
44 Tilapia nilotica 1.11E+05 PAN
45 Rainbow trout 8.60E+03/6.20E+03/7.50E+03 PAN
46 Rana cyanophlyctis 3.60E+04/3.90E+04 PAN
47 Guppy 1.83E+04/1.30E+04/5.60E+05 PAN
48 Cyclops strenuus 2.00E+03 PAN
49 Lepomis macrochirus 6.00E+03 PAN
50 X. laevis 8.51E+03 QSAR
51 B. b. japonicus 2.64E+05 QSAR
52 C. magister 4.19E+04 QSAR
53 B. calyciflorus 2.06E+04 QSAR
54 T. tubifex 2.67E+03 QSAR
55 C. riparius 1.01E+04 QSAR
56 C. dipterum 5.60E+02 QSAR
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*ECOTOX, PAN, and QSAR denote that the toxicity of the chemical to the species is from the ECOTOX database, PAN database, and QSAR prediction, respectively. Bold: EC50/LC50 (μg·L-1) predicted by the developed QSAR models.

Table 2d.

Toxicities of six pesticides to various species. Glyphosate toxicity to 40 species.

No. Species LC50 (μg⋅L−1) Resource*
1 Piaractus mesopotamicus 8.92E+03 ECOTOX
2 Poecilia reticulata 6.88E+04/7.09E+04 ECOTOX
3 E.sinensis 9.79E+04 ECOTOX
4 Crayfish 7.00E+03/2.16E+04 ECOTOX
5 Rainbow trout 1.00E+04 ECOTOX
6 Goldfish 2.56E+04 ECOTOX
7 Sheepshead minnow 2.40E+05 ECOTOX
8 Cyprinus carpio 1.10E+04 ECOTOX
9 Channel catfish 1.30E+04/4.40E+03 ECOTOX
10 Bluegill 5.00E+03/1.30E+05 ECOTOX
11 Pink salmon 1.40E+04 ECOTOX
12 Chum salmon 1.00E+04 ECOTOX
13 Coho salmon 2.70E+04 ECOTOX
14 Chinook salmon 1.90E+04 ECOTOX
15 Fathead minnow 9.70E+04/2.30E+03 ECOTOX
16 Brown trout 5.40E+03 ECOTOX
17 Water flea 1.75E+03/3.29E+03 ECOTOX
18 Opossum shrimp 4.00E+04/7.90E+04 ECOTOX
19 Gammarus pseudolimnaeus 4.30E+04/2.10E+05 ECOTOX
20 American toad 1.29E+04/2.58E+04 ECOTOX
21 Frog 7.80E+04/3.97E+04 ECOTOX
22 Green frog 6.50E+03/2.28E+04 ECOTOX
23 Leopard frog 9.20E+03/2.09E+04 ECOTOX
24 Wood frog 1.65E+04/2.58E+04 ECOTOX
25 Clawed toad 1.18E+04/6.90E+03 ECOTOX
26 Leech 1.18E+03/2.01E+02 ECOTOX
27 Red swamp crayfish 4.73E+04 ECOTOX
28 Fiddler crab 9.34E+05 ECOTOX
29 Alburnus alburnus 1.60E+04 ECOTOX
30 Ten-spotted livebearer 1.00E+05 ECOTOX
31 Grass carp 1.50E+04 ECOTOX
32 Cyprinus carpio 3.10E+03 PAN
33 Striped bass 2.35E+04 PAN
34 Sockeye salmon 2.67E+04 PAN
35 American or virginia oyster 1.00E+04 PAN
36 B. b. japonicus 4.66E+04 QSAR
37 C. magister 2.42E+05 QSAR
38 T. tubifex 1.51E+04 QSAR
39 C. riparius 3.95E+05 QSAR
40 C. dipterum 1.92E+04 QSAR
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*ECOTOX, PAN, and QSAR denote that the toxicity of the chemical on the species is from the ECOTOX database, PAN database, and QSAR prediction, respectively. Bold: EC50/LC50 (μg·L-1) predicted by the developed QSAR models.

Table 2e.

Toxicities of six pesticides to various species. Malathion toxicity to 29 species.

No. Species LC50 (μg⋅L−1) Resource*
1 Alburnus 3.78E+03 ECOTOX
2 Barbus dorsalis 3.70E+03/3.20E+03 ECOTOX
3 Barytelphusa cunicularis 3.78E+03 ECOTOX
4 Bufo tadpoles 1.81E+03 ECOTOX
5 Bufo woodhousei 4.20E+02/1.90E+03/5.00E+02 ECOTOX
6 Channel catfish 9.65E+03/5.22E+04/8.97E+03 ECOTOX
7 Chironomus plumosus 8.40E+00/2.62E+02 ECOTOX
8 Cirrhinus mrigala 2.25E+03/8.80E+02/1.50E+01 ECOTOX
9 Clarias batrachus 2.50E+02 ECOTOX
10 Clawed toad 1.09E+04/9.00E+02 ECOTOX
11 Cyprinella lutrensis 2.50E+01 ECOTOX
12 Cyprinus carpio 2.00E+00/1.02E+04 ECOTOX
13 Danio rerio 1.05E+03 ECOTOX
14 Fathead minnow 1.80E+04 ECOTOX
15 Frog and toad order 1.50E+03 ECOTOX
16 Giant river prawn 9.00E+00/1.30E+01 ECOTOX
17 Guppy 1.20E+03 ECOTOX
18 Indian catfish 8.50E+03/1.50E+04 ECOTOX
19 Lepomis macrochirus 5.50E+02/9.00E+01 ECOTOX
20 Northern chorus frog 2.00E+02/5.60E+02 ECOTOX
21 Oncorhynchus mykiss 2.50E+02 ECOTOX
22 Opposum Shrimp 3.80E+00/1.40E+00/2.20E+00/1.50E+00 ECOTOX
23 Procambarus clarkii 1.34E+03/1.75E+03/4.92E+04 PAN
24 Rainbow trout 1.77E+02 PAN
25 Sheepshead minnow 3.30E+01/5.50E+01/5.10E+01 PAN
26 White shrimp 2.15E+01 PAN
27 B. b. japonicus 9.86E+03 QSAR
28 C. dipterum 3.07E-02 QSAR
29 S. capricornutum 4.19E+02 QSAR
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*ECOTOX, PAN, and QSAR denote that the toxicity of the chemical to the species is from the ECOTOX database, PAN database, and QSAR prediction, respectively. Bold: EC50/LC50 (μg·L-1) predicted by the developed QSAR models.

Table 2f.

Toxicities of six pesticides to various species. Paraquat toxicity to 30 species.

No. Species LC50 (μg⋅L−1) Resource*
1 Xenopus laevis 8.10E+03 ECOTOX
2 Bufo woodhousei fowleri 1.50E+04 ECOTOX
3 Striped, Northern chorus frog 2.80E+04 ECOTOX
4 Western chorus frog 2.80E+04 ECOTOX
5 Leopard frog, Rana pipiens 1300/500 ECOTOX
6 Frog, Scinax nasica 2.20E+04 ECOTOX
7 Cyprinus carpio 1.50E+04 ECOTOX
8 Rainbow trout, donaldson trout 1.50E+04/2.90E+04/3.87E+04 ECOTOX
9 Characin, Bryconamericus boops 2.02E+04 ECOTOX
10 Cnesterodon decemmaculatus 9.41E+03 ECOTOX
11 Danio rerio 4.00E+04 ECOTOX
12 Bluegill, Lepomis macrochirus 1.30E+04/1.56E+04 ECOTOX
13 Tilapia, Tilapia hornorum 3.15E+04 ECOTOX
14 Gammarus fasciatus 1.10E+04 ECOTOX
15 Gammarus lacustris 1.10E+04 ECOTOX
16 Physa acuta adult 1.41E+03 ECOTOX
17 Physa acuta embryo 1.63E+03 ECOTOX
18 Hydra 8.09E+03 ECOTOX
19 Bufo gargargarizans tadpoles 2.01E+04 ECOTOX
20 Carp 1.51E+04 ECOTOX
21 Polypedates megacephalus tadpoles 1.21E+03 ECOTOX
22 Black-orbited toad tadpoles 2.04E+03 ECOTOX
23 Juveniles of the African catfish 7.00E+01 ECOTOX
24 Colossoma macropomum 4.81E+04 ECOTOX
25 Rainbow trout 3.58E+01 PAN
26 Opposum Shrimp 1.18E+04 PAN
27 Green alga chlorella 1.00E-01 PAN
28 Grass carp 1.30E+04 PAN
29 C. magister 1.56E+03 QSAR
30 C. riparius 6.42E+04 QSAR
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*ECOTOX, PAN, and QSAR denote that the toxicity of the chemical to the species is from the ECOTOX database, PAN database, and QSAR prediction, respectively. Bold: EC50/LC50 (μg·L-1) predicted by the developed QSAR models.

Table 1a, Table 1b, Table 1c, Table 1d, Table 1e, Table 1f, Table 1g, Table 1h, Table 1i, Table 1j lists the toxicity values (EC50 or LC50 (μg⋅L−1)) of various chemicals for ten different species and the values of the descriptors input in the ten QSAR models. The ten species include two amphibians (Xenopus laevis (X. laevis) and Bufo bufo japonicus (B. b. japonicus)), two crustaceans (Cancer magister (C. magister) and Ceriodaphnia dubia (C. dubia)), one rotifera (Brachionus calyciflorus (B. calyciflorus)), one annelid (Tubifex tubifex (T. tubifex)), two insects (Chironomus riparius (C. riparius) and Cloeon dipterum (C. dipterum)), one fish (Cyprinodon variegatus (C. variegatus)), and one plant (Selenastrum capricornutum (S. capricornutum)). Table 2a, Table 2b, Table 2c, Table 2d, Table 2e, Table 2f lists the toxicity data (EC50 or LC50 (μg⋅L−1)) of six pesticides for multiple species. The pesticides are acetochlor (ACE), chlorpyrifos (CHL), dimethoate (DIM), glyphosate (GLY), malathion (MAL), and paraquat (PAR).

2. Experimental design, materials, and methods

2.1. Dataset

The acute toxicity data of multiple chemicals for X. laevis, B. b. japonicus, C. magister, B. calyciflorus, C. dubia, T. tubifex, C. riparius, C. dipterum, C. variegatus, and S. capricornutum are 35, 40, 27, 30, 33, 20, 26, 30, 41, and 39, respectively (see Table 1a, Table 1b, Table 1c, Table 1d, Table 1e, Table 1f, Table 1g, Table 1h, Table 1i, Table 1j). The toxicity data of the six pesticides (ACE, CHL, DIM, GLY, MAL, and PAR) for various species are 9, 93, 49, 35, 26, and 28, respectively (see Table 2a, Table 2b, Table 2c, Table 2d, Table 2e, Table 2f). The values of EC50/LC50 (μg⋅L−1) provided in Table 1a, Table 1b, Table 1c, Table 1d, Table 1e, Table 1f, Table 1g, Table 1h, Table 1i, Table 1j were collected from the PAN pesticide database [2] or the United States Environmental Protection Agency ecotoxicology (ECOTOX) database [3]. The data provided in Table 2a, Table 2b, Table 2c, Table 2d, Table 2e, Table 2f include 1) EC50/LC50 (μg⋅L−1) predicted by the developed QSAR models and 2) those from the PAN pesticide database [2] or the ECOTOX database [3].

2.2. QSAR prediction

Various molecular descriptors including two-dimensional (2D) topological indices, constitutional indices, ring descriptors, walk and path counts, CATS 2D, and 2D atom-pair descriptors were computed by DRAGON (version 7) [4,5]. Further, variable selection and optimization were performed using the VIPLS [6] and VSMP programs [7]. For more details, refer to the original article, “Conlecs: A novel procedure for deriving the concentration limits of chemicals outside the criteria of human drinking water using existing criteria and species sensitivity distribution based on quantitative structure-activity relationship prediction” [1]. Ten robust QSAR models were developed by the above method and the acute toxicities of six pesticides for some species were predicted by the ten developed QSAR models. The values of the optimal descriptors in the QSAR models are listed in Table 1a, Table 1b, Table 1c, Table 1d, Table 1e, Table 1f, Table 1g, Table 1h, Table 1i, Table 1j, and the values of the acute toxicities predicted by the models are provided in Table 2a, Table 2b, Table 2c, Table 2d, Table 2e, Table 2f.

Acknowledgements

The authors are thankful to the National Key Research and Development Program of China (2018YFC1603003), the National Natural Science Foundation of China (21437004, 21677113) and the Prominent National Projects of Science and Technology of P. R. China (2017ZX07201005).

Conflict of Interest

The authors declare that they have no known competing financial interests or personal relationships that could have appeared to influence the work reported in this paper.

References

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